Daily Papers

We describe the accurate prediction of ligand-protein interaction (LPI) affinities, also known as drug-target interactions (DTI), with instruction fine-tuned pretrained generative small language models (SLMs). We achieved accurate predictions for a range of affinity values associated with ligand-protein interactions on out-of-sample data in a zero-shot setting. Only the SMILES string of the ligand and the amino acid sequence of the protein were used as the model inputs. Our results demonstrate a clear improvement over machine learning (ML) and free-energy perturbation (FEP+) based methods in accurately predicting a range of ligand-protein interaction affinities, which can be leveraged to further accelerate drug discovery campaigns against challenging therapeutic targets.

Deploying large language models (LLMs) in real-world applications requires robust safety guard models to detect and block harmful user prompts. While large safety guard models achieve strong performance, their computational cost is substantial. To mitigate this, smaller distilled models are used, but they often underperform on "hard" examples where the larger model provides accurate predictions. We observe that many inputs can be reliably handled by the smaller model, while only a small fraction require the larger model's capacity. Motivated by this, we propose SafeRoute, a binary router that distinguishes hard examples from easy ones. Our method selectively applies the larger safety guard model to the data that the router considers hard, improving efficiency while maintaining accuracy compared to solely using the larger safety guard model. Experimental results on multiple benchmark datasets demonstrate that our adaptive model selection significantly enhances the trade-off between computational cost and safety performance, outperforming relevant baselines.

Recent works on open-vocabulary 3D instance segmentation show strong promise, but at the cost of slow inference speed and high computation requirements. This high computation cost is typically due to their heavy reliance on 3D clip features, which require computationally expensive 2D foundation models like Segment Anything (SAM) and CLIP for multi-view aggregation into 3D. As a consequence, this hampers their applicability in many real-world applications that require both fast and accurate predictions. To this end, we propose a fast yet accurate open-vocabulary 3D instance segmentation approach, named Open-YOLO 3D, that effectively leverages only 2D object detection from multi-view RGB images for open-vocabulary 3D instance segmentation. We address this task by generating class-agnostic 3D masks for objects in the scene and associating them with text prompts. We observe that the projection of class-agnostic 3D point cloud instances already holds instance information; thus, using SAM might only result in redundancy that unnecessarily increases the inference time. We empirically find that a better performance of matching text prompts to 3D masks can be achieved in a faster fashion with a 2D object detector. We validate our Open-YOLO 3D on two benchmarks, ScanNet200 and Replica, under two scenarios: (i) with ground truth masks, where labels are required for given object proposals, and (ii) with class-agnostic 3D proposals generated from a 3D proposal network. Our Open-YOLO 3D achieves state-of-the-art performance on both datasets while obtaining up to sim16times speedup compared to the best existing method in literature. On ScanNet200 val. set, our Open-YOLO 3D achieves mean average precision (mAP) of 24.7\% while operating at 22 seconds per scene. Code and model are available at github.com/aminebdj/OpenYOLO3D.

Autonomous wire harness assembly requires robots to manipulate complex branched cables with high precision and reliability. A key challenge in automating this process is predicting how these flexible and branched structures behave under manipulation. Without accurate predictions, it is difficult for robots to reliably plan or execute assembly operations. While existing research has made progress in modeling single-threaded Deformable Linear Objects (DLOs), extending these approaches to Branched Deformable Linear Objects (BDLOs) presents fundamental challenges. The junction points in BDLOs create complex force interactions and strain propagation patterns that cannot be adequately captured by simply connecting multiple single-DLO models. To address these challenges, this paper presents Differentiable discrete branched Elastic rods for modeling Furcated DLOs in real-Time (DEFT), a novel framework that combines a differentiable physics-based model with a learning framework to: 1) accurately model BDLO dynamics, including dynamic propagation at junction points and grasping in the middle of a BDLO, 2) achieve efficient computation for real-time inference, and 3) enable planning to demonstrate dexterous BDLO manipulation. A comprehensive series of real-world experiments demonstrates DEFT's efficacy in terms of accuracy, computational speed, and generalizability compared to state-of-the-art alternatives. Project page:https://roahmlab.github.io/DEFT/.

Despite the success of Siamese encoder models such as sentence transformers (ST), little is known about the aspects of inputs they pay attention to. A barrier is that their predictions cannot be attributed to individual features, as they compare two inputs rather than processing a single one. This paper derives a local attribution method for Siamese encoders by generalizing the principle of integrated gradients to models with multiple inputs. The solution takes the form of feature-pair attributions, and can be reduced to a token-token matrix for STs. Our method involves the introduction of integrated Jacobians and inherits the advantageous formal properties of integrated gradients: it accounts for the model's full computation graph and is guaranteed to converge to the actual prediction. A pilot study shows that in an ST few token-pairs can often explain large fractions of predictions, and it focuses on nouns and verbs. For accurate predictions, it however needs to attend to the majority of tokens and parts of speech.

To generate accurate videos, algorithms have to understand the spatial and temporal dependencies in the world. Current algorithms enable accurate predictions over short horizons but tend to suffer from temporal inconsistencies. When generated content goes out of view and is later revisited, the model invents different content instead. Despite this severe limitation, no established benchmarks on complex data exist for rigorously evaluating video generation with long temporal dependencies. In this paper, we curate 3 challenging video datasets with long-range dependencies by rendering walks through 3D scenes of procedural mazes, Minecraft worlds, and indoor scans. We perform a comprehensive evaluation of current models and observe their limitations in temporal consistency. Moreover, we introduce the Temporally Consistent Transformer (TECO), a generative model that substantially improves long-term consistency while also reducing sampling time. By compressing its input sequence into fewer embeddings, applying a temporal transformer, and expanding back using a spatial MaskGit, TECO outperforms existing models across many metrics. Videos are available on the website: https://wilson1yan.github.io/teco

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

Modern reconstruction techniques can effectively model complex 3D scenes from sparse 2D views. However, automatically assessing the quality of novel views and identifying artifacts is challenging due to the lack of ground truth images and the limitations of no-reference image metrics in predicting detailed artifact maps. The absence of such quality metrics hinders accurate predictions of the quality of generated views and limits the adoption of post-processing techniques, such as inpainting, to enhance reconstruction quality. In this work, we propose a new no-reference metric, Puzzle Similarity, which is designed to localize artifacts in novel views. Our approach utilizes image patch statistics from the input views to establish a scene-specific distribution that is later used to identify poorly reconstructed regions in the novel views. We test and evaluate our method in the context of 3D reconstruction; to this end, we collected a novel dataset of human quality assessment in unseen reconstructed views. Through this dataset, we demonstrate that our method can not only successfully localize artifacts in novel views, correlating with human assessment, but do so without direct references. Surprisingly, our metric outperforms both no-reference metrics and popular full-reference image metrics. We can leverage our new metric to enhance applications like automatic image restoration, guided acquisition, or 3D reconstruction from sparse inputs.

As deep vision models' popularity rapidly increases, there is a growing emphasis on explanations for model predictions. The inherently explainable attribution method aims to enhance the understanding of model behavior by identifying the important regions in images that significantly contribute to predictions. It is achieved by cooperatively training a selector (generating an attribution map to identify important features) and a predictor (making predictions using the identified features). Despite many advancements, existing methods suffer from the incompleteness problem, where discriminative features are masked out, and the interlocking problem, where the non-optimized selector initially selects noise, causing the predictor to fit on this noise and perpetuate the cycle. To address these problems, we introduce a new objective that discourages the presence of discriminative features in the masked-out regions thus enhancing the comprehensiveness of feature selection. A pre-trained detector is introduced to detect discriminative features in the masked-out region. If the selector selects noise instead of discriminative features, the detector can observe and break the interlocking situation by penalizing the selector. Extensive experiments show that our model makes accurate predictions with higher accuracy than the regular black-box model, and produces attribution maps with high feature coverage, localization ability, fidelity and robustness. Our code will be available at https://github.com/Zood123/COMET{https://github.com/Zood123/COMET}.

Predicting the bandwidth utilization on network links can be extremely useful for detecting congestion in order to correct them before they occur. In this paper, we present a solution to predict the bandwidth utilization between different network links with a very high accuracy. A simulated network is created to collect data related to the performance of the network links on every interface. These data are processed and expanded with feature engineering in order to create a training set. We evaluate and compare three types of machine learning algorithms, namely ARIMA (AutoRegressive Integrated Moving Average), MLP (Multi Layer Perceptron) and LSTM (Long Short-Term Memory), in order to predict the future bandwidth consumption. The LSTM outperforms ARIMA and MLP with very accurate predictions, rarely exceeding a 3\% error (40\% for ARIMA and 20\% for the MLP). We then show that the proposed solution can be used in real time with a reaction managed by a Software-Defined Networking (SDN) platform.

Is the Text to Motion model robust? Recent advancements in Text to Motion models primarily stem from more accurate predictions of specific actions. However, the text modality typically relies solely on pre-trained Contrastive Language-Image Pretraining (CLIP) models. Our research has uncovered a significant issue with the text-to-motion model: its predictions often exhibit inconsistent outputs, resulting in vastly different or even incorrect poses when presented with semantically similar or identical text inputs. In this paper, we undertake an analysis to elucidate the underlying causes of this instability, establishing a clear link between the unpredictability of model outputs and the erratic attention patterns of the text encoder module. Consequently, we introduce a formal framework aimed at addressing this issue, which we term the Stable Text-to-Motion Framework (SATO). SATO consists of three modules, each dedicated to stable attention, stable prediction, and maintaining a balance between accuracy and robustness trade-off. We present a methodology for constructing an SATO that satisfies the stability of attention and prediction. To verify the stability of the model, we introduced a new textual synonym perturbation dataset based on HumanML3D and KIT-ML. Results show that SATO is significantly more stable against synonyms and other slight perturbations while keeping its high accuracy performance.

Recent advances in the theory of Neural Operators (NOs) have enabled fast and accurate computation of the solutions to complex systems described by partial differential equations (PDEs). Despite their great success, current NO-based solutions face important challenges when dealing with spatio-temporal PDEs over long time scales. Specifically, the current theory of NOs does not present a systematic framework to perform data assimilation and efficiently correct the evolution of PDE solutions over time based on sparsely sampled noisy measurements. In this paper, we propose a learning-based state-space approach to compute the solution operators to infinite-dimensional semilinear PDEs. Exploiting the structure of semilinear PDEs and the theory of nonlinear observers in function spaces, we develop a flexible recursive method that allows for both prediction and data assimilation by combining prediction and correction operations. The proposed framework is capable of producing fast and accurate predictions over long time horizons, dealing with irregularly sampled noisy measurements to correct the solution, and benefits from the decoupling between the spatial and temporal dynamics of this class of PDEs. We show through experiments on the Kuramoto-Sivashinsky, Navier-Stokes and Korteweg-de Vries equations that the proposed model is robust to noise and can leverage arbitrary amounts of measurements to correct its prediction over a long time horizon with little computational overhead.

Autonomous vehicles operating in complex real-world environments require accurate predictions of interactive behaviors between traffic participants. This paper tackles the interaction prediction problem by formulating it with hierarchical game theory and proposing the GameFormer model for its implementation. The model incorporates a Transformer encoder, which effectively models the relationships between scene elements, alongside a novel hierarchical Transformer decoder structure. At each decoding level, the decoder utilizes the prediction outcomes from the previous level, in addition to the shared environmental context, to iteratively refine the interaction process. Moreover, we propose a learning process that regulates an agent's behavior at the current level to respond to other agents' behaviors from the preceding level. Through comprehensive experiments on large-scale real-world driving datasets, we demonstrate the state-of-the-art accuracy of our model on the Waymo interaction prediction task. Additionally, we validate the model's capacity to jointly reason about the motion plan of the ego agent and the behaviors of multiple agents in both open-loop and closed-loop planning tests, outperforming various baseline methods. Furthermore, we evaluate the efficacy of our model on the nuPlan planning benchmark, where it achieves leading performance.

Cellular form and function emerge from complex mechanochemical systems within the cytoplasm. No systematic strategy currently exists to infer large-scale physical properties of a cell from its many molecular components. This is a significant obstacle to understanding biophysical processes such as cell adhesion and migration. Here, we develop a data-driven biophysical modeling approach to learn the mechanical behavior of adherent cells. We first train neural networks to predict forces generated by adherent cells from images of cytoskeletal proteins. Strikingly, experimental images of a single focal adhesion protein, such as zyxin, are sufficient to predict forces and generalize to unseen biological regimes. This protein field alone contains enough information to yield accurate predictions even if forces themselves are generated by many interacting proteins. We next develop two approaches - one explicitly constrained by physics, the other more agnostic - that help construct data-driven continuum models of cellular forces using this single focal adhesion field. Both strategies consistently reveal that cellular forces are encoded by two different length scales in adhesion protein distributions. Beyond adherent cell mechanics, our work serves as a case study for how to integrate neural networks in the construction of predictive phenomenological models in cell biology, even when little knowledge of the underlying microscopic mechanisms exist.

Early stopping based on hold-out data is a popular regularization technique designed to mitigate overfitting and increase the predictive accuracy of neural networks. Models trained with early stopping often provide relatively accurate predictions, but they generally still lack precise statistical guarantees unless they are further calibrated using independent hold-out data. This paper addresses the above limitation with conformalized early stopping: a novel method that combines early stopping with conformal calibration while efficiently recycling the same hold-out data. This leads to models that are both accurate and able to provide exact predictive inferences without multiple data splits nor overly conservative adjustments. Practical implementations are developed for different learning tasks -- outlier detection, multi-class classification, regression -- and their competitive performance is demonstrated on real data.

In this paper, we introduce data multiplexing (DataMUX), a technique that enables deep neural networks to process multiple inputs simultaneously using a single compact representation. DataMUX demonstrates that neural networks are capable of generating accurate predictions over mixtures of inputs, resulting in increased throughput with minimal extra memory requirements. Our approach uses two key components -- 1) a multiplexing layer that performs a fixed linear transformation to each input before combining them to create a mixed representation of the same size as a single input, which is then processed by the base network, and 2) a demultiplexing layer that converts the base network's output back into independent representations before producing predictions for each input. We show the viability of DataMUX for different architectures (Transformers, and to a lesser extent MLPs and CNNs) across six different tasks spanning sentence classification, named entity recognition and image classification. For instance, DataMUX for Transformers can multiplex up to 20x/40x inputs, achieving 11x/18x increase in throughput with minimal absolute performance drops of <2% and <4% respectively on MNLI, a natural language inference task. We also provide a theoretical construction for multiplexing in self-attention networks and analyze the effect of various design elements in DataMUX.

Efficient long-context language modeling remains a significant challenge in Natural Language Processing (NLP). While Transformers dominate language tasks, they struggle with long sequences due to quadratic computational complexity in training and linearly scaling memory costs during inference. Recent State Space Models (SSMs) such as Mamba offer alternatives with constant memory usage, but they underperform in tasks requiring extensive in-context retrieval. We introduce Taipan, a novel hybrid architecture that combines Mamba-2 with Selective Attention Layers (SALs). These SALs identify tokens requiring long-range interactions, remove less important features, and then augment their representations using the attention module. This approach balances Mamba's efficiency with Transformer-like performance in memory-intensive tasks. By constraining the attention budget, Taipan extends accurate predictions to context lengths of up to 1 million tokens while preserving computational efficiency. Our experiments demonstrate Taipan's superior performance across various scales and tasks, offering a promising solution for efficient long-context language modeling.

Forecasting future events is important for policy and decision making. In this work, we study whether language models (LMs) can forecast at the level of competitive human forecasters. Towards this goal, we develop a retrieval-augmented LM system designed to automatically search for relevant information, generate forecasts, and aggregate predictions. To facilitate our study, we collect a large dataset of questions from competitive forecasting platforms. Under a test set published after the knowledge cut-offs of our LMs, we evaluate the end-to-end performance of our system against the aggregates of human forecasts. On average, the system nears the crowd aggregate of competitive forecasters, and in some settings surpasses it. Our work suggests that using LMs to forecast the future could provide accurate predictions at scale and help to inform institutional decision making.

Intermediate features of a pre-trained model have been shown informative for making accurate predictions on downstream tasks, even if the model backbone is kept frozen. The key challenge is how to utilize these intermediate features given their gigantic amount. We propose visual query tuning (VQT), a simple yet effective approach to aggregate intermediate features of Vision Transformers. Through introducing a handful of learnable ``query'' tokens to each layer, VQT leverages the inner workings of Transformers to ``summarize'' rich intermediate features of each layer, which can then be used to train the prediction heads of downstream tasks. As VQT keeps the intermediate features intact and only learns to combine them, it enjoys memory efficiency in training, compared to many other parameter-efficient fine-tuning approaches that learn to adapt features and need back-propagation through the entire backbone. This also suggests the complementary role between VQT and those approaches in transfer learning. Empirically, VQT consistently surpasses the state-of-the-art approach that utilizes intermediate features for transfer learning and outperforms full fine-tuning in many cases. Compared to parameter-efficient approaches that adapt features, VQT achieves much higher accuracy under memory constraints. Most importantly, VQT is compatible with these approaches to attain even higher accuracy, making it a simple add-on to further boost transfer learning.

Deep learning models are increasingly employed for perception, prediction, and control in complex systems. Embedding physical knowledge into these models is crucial for achieving realistic and consistent outputs, a challenge often addressed by physics-informed machine learning. However, integrating physical knowledge with representation learning becomes difficult when dealing with high-dimensional observation data, such as images, particularly under conditions of incomplete or imprecise state information. To address this, we propose Physically Interpretable World Models, a novel architecture that aligns learned latent representations with real-world physical quantities. Our method combines a variational autoencoder with a dynamical model that incorporates unknown system parameters, enabling the discovery of physically meaningful representations. By employing weak supervision with interval-based constraints, our approach eliminates the reliance on ground-truth physical annotations. Experimental results demonstrate that our method improves the quality of learned representations while achieving accurate predictions of future states, advancing the field of representation learning in dynamic systems.

High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.

In domains with high stakes such as law, recruitment, and healthcare, learning models frequently rely on sensitive user data for inference, necessitating the complete set of features. This not only poses significant privacy risks for individuals but also demands substantial human effort from organizations to verify information accuracy. This paper asks whether it is necessary to use all input features for accurate predictions at inference time. The paper demonstrates that, in a personalized setting, individuals may only need to disclose a small subset of their features without compromising decision-making accuracy. The paper also provides an efficient sequential algorithm to determine the appropriate attributes for each individual to provide. Evaluations across various learning tasks show that individuals can potentially report as little as 10\% of their information while maintaining the same accuracy level as a model that employs the full set of user information.

Forecasting future trajectories of agents in complex traffic scenes requires reliable and efficient predictions for all agents in the scene. However, existing methods for trajectory prediction are either inefficient or sacrifice accuracy. To address this challenge, we propose ADAPT, a novel approach for jointly predicting the trajectories of all agents in the scene with dynamic weight learning. Our approach outperforms state-of-the-art methods in both single-agent and multi-agent settings on the Argoverse and Interaction datasets, with a fraction of their computational overhead. We attribute the improvement in our performance: first, to the adaptive head augmenting the model capacity without increasing the model size; second, to our design choices in the endpoint-conditioned prediction, reinforced by gradient stopping. Our analyses show that ADAPT can focus on each agent with adaptive prediction, allowing for accurate predictions efficiently. https://KUIS-AI.github.io/adapt

Today, the acquisition of various behavioral log data has enabled deeper understanding of customer preferences and future behaviors in the marketing field. In particular, multimodal deep learning has achieved highly accurate predictions by combining multiple types of data. Many of these studies utilize with feature fusion to construct multimodal models, which combines extracted representations from each modality. However, since feature fusion treats information from each modality equally, it is difficult to perform flexible analysis such as the attention mechanism that has been used extensively in recent years. Therefore, this study proposes a context-aware multimodal deep learning model that combines Bidirectional Encoder Representations from Transformers (BERT) and cross-attention Transformer, which dynamically changes the attention of deep-contextualized word representations based on background information such as consumer demographic and lifestyle variables. We conduct a comprehensive analysis and demonstrate the effectiveness of our model by comparing it with six reference models in three categories using behavioral logs stored on an online platform. In addition, we present an efficient multimodal learning method by comparing the learning efficiency depending on the optimizers and the prediction accuracy depending on the number of tokens in the text data.

This paper presents a speech intelligibility model based on automatic speech recognition (ASR), combining phoneme probabilities from deep neural networks (DNN) and a performance measure that estimates the word error rate from these probabilities. This model does not require the clean speech reference nor the word labels during testing as the ASR decoding step, which finds the most likely sequence of words given phoneme posterior probabilities, is omitted. The model is evaluated via the root-mean-squared error between the predicted and observed speech reception thresholds from eight normal-hearing listeners. The recognition task consists of identifying noisy words from a German matrix sentence test. The speech material was mixed with eight noise maskers covering different modulation types, from speech-shaped stationary noise to a single-talker masker. The prediction performance is compared to five established models and an ASR-model using word labels. Two combinations of features and networks were tested. Both include temporal information either at the feature level (amplitude modulation filterbanks and a feed-forward network) or captured by the architecture (mel-spectrograms and a time-delay deep neural network, TDNN). The TDNN model is on par with the DNN while reducing the number of parameters by a factor of 37; this optimization allows parallel streams on dedicated hearing aid hardware as a forward-pass can be computed within the 10ms of each frame. The proposed model performs almost as well as the label-based model and produces more accurate predictions than the baseline models.

While scaling laws provide a reliable methodology for predicting train loss across compute scales for a single data distribution, less is known about how these predictions should change as we change the distribution. In this paper, we derive a strategy for predicting one loss from another and apply it to predict across different pre-training datasets and from pre-training data to downstream task data. Our predictions extrapolate well even at 20x the largest FLOP budget used to fit the curves. More precisely, we find that there are simple shifted power law relationships between (1) the train losses of two models trained on two separate datasets when the models are paired by training compute (train-to-train), (2) the train loss and the test loss on any downstream distribution for a single model (train-to-test), and (3) the test losses of two models trained on two separate train datasets (test-to-test). The results hold up for pre-training datasets that differ substantially (some are entirely code and others have no code at all) and across a variety of downstream tasks. Finally, we find that in some settings these shifted power law relationships can yield more accurate predictions than extrapolating single-dataset scaling laws.

Image geolocalization is the challenging task of predicting the geographic coordinates of origin for a given photo. It is an unsolved problem relying on the ability to combine visual clues with general knowledge about the world to make accurate predictions across geographies. We present https://huggingface.co/geolocal/StreetCLIP{StreetCLIP}, a robust, publicly available foundation model not only achieving state-of-the-art performance on multiple open-domain image geolocalization benchmarks but also doing so in a zero-shot setting, outperforming supervised models trained on more than 4 million images. Our method introduces a meta-learning approach for generalized zero-shot learning by pretraining CLIP from synthetic captions, grounding CLIP in a domain of choice. We show that our method effectively transfers CLIP's generalized zero-shot capabilities to the domain of image geolocalization, improving in-domain generalized zero-shot performance without finetuning StreetCLIP on a fixed set of classes.

In the modern world, technology is at its peak. Different avenues in programming and technology have been explored for data analysis, automation, and robotics. Machine learning is key to optimize data analysis, make accurate predictions, and hasten/improve existing functions. Thus, presently, the field of machine learning in artificial intelligence is being developed and its uses in varying fields are being explored. One field in which its uses stand out is that of microbial biosynthesis. In this paper, a comprehensive overview of the differing machine learning programs used in biosynthesis is provided, alongside brief descriptions of the fields of machine learning and microbial biosynthesis separately. This information includes past trends, modern developments, future improvements, explanations of processes, and current problems they face. Thus, this paper's main contribution is to distill developments in, and provide a holistic explanation of, 2 key fields and their applicability to improve industry/research. It also highlights challenges and research directions, acting to instigate more research and development in the growing fields. Finally, the paper aims to act as a reference for academics performing research, industry professionals improving their processes, and students looking to understand the concept of machine learning in biosynthesis.

The surging demand for cloud computing resources, driven by the rapid growth of sophisticated large-scale models and data centers, underscores the critical importance of efficient and adaptive resource allocation. As major tech enterprises deploy massive infrastructures with thousands of GPUs, existing cloud platforms still struggle with low resource utilization due to key challenges: capturing hierarchical indicator structures, modeling non-Gaussian distributions, and decision-making under uncertainty. To address these challenges, we propose HRAMONY, an adaptive Hierarchical Attention-based Resource Modeling and Decision-Making System. HARMONY combines hierarchical multi-indicator distribution forecasting and uncertainty-aware Bayesian decision-making. It introduces a novel hierarchical attention mechanism that comprehensively models complex inter-indicator dependencies, enabling accurate predictions that can adapt to evolving environment states. By transforming Gaussian projections into adaptive non-Gaussian distributions via Normalizing Flows. Crucially, HARMONY leverages the full predictive distributions in an adaptive Bayesian process, proactively incorporating uncertainties to optimize resource allocation while robustly meeting SLA constraints under varying conditions. Extensive evaluations across four large-scale cloud datasets demonstrate HARMONY's state-of-the-art performance, significantly outperforming nine established methods. A month-long real-world deployment validated HARMONY's substantial practical impact, realizing over 35,000 GPU hours in savings and translating to $100K+ in cost reduction, showcasing its remarkable economic value through adaptive, uncertainty-aware scaling. Our code is available at https://github.com/Floating-LY/HARMONY1.

Dynamic feature selection, where we sequentially query features to make accurate predictions with a minimal budget, is a promising paradigm to reduce feature acquisition costs and provide transparency into a model's predictions. The problem is challenging, however, as it requires both predicting with arbitrary feature sets and learning a policy to identify valuable selections. Here, we take an information-theoretic perspective and prioritize features based on their mutual information with the response variable. The main challenge is implementing this policy, and we design a new approach that estimates the mutual information in a discriminative rather than generative fashion. Building on our approach, we then introduce several further improvements: allowing variable feature budgets across samples, enabling non-uniform feature costs, incorporating prior information, and exploring modern architectures to handle partial inputs. Our experiments show that our method provides consistent gains over recent methods across a variety of datasets.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Solving math word problems requires deductive reasoning over the quantities in the text. Various recent research efforts mostly relied on sequence-to-sequence or sequence-to-tree models to generate mathematical expressions without explicitly performing relational reasoning between quantities in the given context. While empirically effective, such approaches typically do not provide explanations for the generated expressions. In this work, we view the task as a complex relation extraction problem, proposing a novel approach that presents explainable deductive reasoning steps to iteratively construct target expressions, where each step involves a primitive operation over two quantities defining their relation. Through extensive experiments on four benchmark datasets, we show that the proposed model significantly outperforms existing strong baselines. We further demonstrate that the deductive procedure not only presents more explainable steps but also enables us to make more accurate predictions on questions that require more complex reasoning.

Recent advances in image-based 3D human shape estimation have been driven by the significant improvement in representation power afforded by deep neural networks. Although current approaches have demonstrated the potential in real world settings, they still fail to produce reconstructions with the level of detail often present in the input images. We argue that this limitation stems primarily form two conflicting requirements; accurate predictions require large context, but precise predictions require high resolution. Due to memory limitations in current hardware, previous approaches tend to take low resolution images as input to cover large spatial context, and produce less precise (or low resolution) 3D estimates as a result. We address this limitation by formulating a multi-level architecture that is end-to-end trainable. A coarse level observes the whole image at lower resolution and focuses on holistic reasoning. This provides context to an fine level which estimates highly detailed geometry by observing higher-resolution images. We demonstrate that our approach significantly outperforms existing state-of-the-art techniques on single image human shape reconstruction by fully leveraging 1k-resolution input images.

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular properties. However, algorithmic progress has been limited due to the lack of a standard benchmark to compare the efficacy of proposed methods; most new algorithms are benchmarked on different datasets making it challenging to gauge the quality of proposed methods. This work introduces MoleculeNet, a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance. However, this result comes with caveats. Learnable representations still struggle to deal with complex tasks under data scarcity and highly imbalanced classification. For quantum mechanical and biophysical datasets, the use of physics-aware featurizations can be more important than choice of particular learning algorithm.

We introduce the "Belief State Transformer", a next-token predictor that takes both a prefix and suffix as inputs, with a novel objective of predicting both the next token for the prefix and the previous token for the suffix. The Belief State Transformer effectively learns to solve challenging problems that conventional forward-only transformers struggle with, in a domain-independent fashion. Key to this success is learning a compact belief state that captures all relevant information necessary for accurate predictions. Empirical ablations show that each component of the model is essential in difficult scenarios where standard Transformers fall short. For the task of story writing with known prefixes and suffixes, our approach outperforms the Fill-in-the-Middle method for reaching known goals and demonstrates improved performance even when the goals are unknown. Altogether, the Belief State Transformer enables more efficient goal-conditioned decoding, better test-time inference, and high-quality text representations on small scale problems. Website: https://sites.google.com/view/belief-state-transformer

Recently, channel-independent methods have achieved state-of-the-art performance in multivariate time series (MTS) forecasting. Despite reducing overfitting risks, these methods miss potential opportunities in utilizing channel dependence for accurate predictions. We argue that there exist locally stationary lead-lag relationships between variates, i.e., some lagged variates may follow the leading indicators within a short time period. Exploiting such channel dependence is beneficial since leading indicators offer advance information that can be used to reduce the forecasting difficulty of the lagged variates. In this paper, we propose a new method named LIFT that first efficiently estimates leading indicators and their leading steps at each time step and then judiciously allows the lagged variates to utilize the advance information from leading indicators. LIFT plays as a plugin that can be seamlessly collaborated with arbitrary time series forecasting methods. Extensive experiments on six real-world datasets demonstrate that LIFT improves the state-of-the-art methods by 5.5% in average forecasting performance. Our code is available at https://github.com/SJTU-Quant/LIFT.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

Monocular 3D lane detection is a challenging task due to its lack of depth information. A popular solution is to first transform the front-viewed (FV) images or features into the bird-eye-view (BEV) space with inverse perspective mapping (IPM) and detect lanes from BEV features. However, the reliance of IPM on flat ground assumption and loss of context information make it inaccurate to restore 3D information from BEV representations. An attempt has been made to get rid of BEV and predict 3D lanes from FV representations directly, while it still underperforms other BEV-based methods given its lack of structured representation for 3D lanes. In this paper, we define 3D lane anchors in the 3D space and propose a BEV-free method named Anchor3DLane to predict 3D lanes directly from FV representations. 3D lane anchors are projected to the FV features to extract their features which contain both good structural and context information to make accurate predictions. In addition, we also develop a global optimization method that makes use of the equal-width property between lanes to reduce the lateral error of predictions. Extensive experiments on three popular 3D lane detection benchmarks show that our Anchor3DLane outperforms previous BEV-based methods and achieves state-of-the-art performances. The code is available at: https://github.com/tusen-ai/Anchor3DLane.

In this paper, we introduce TimeGPT, the first foundation model for time series, capable of generating accurate predictions for diverse datasets not seen during training. We evaluate our pre-trained model against established statistical, machine learning, and deep learning methods, demonstrating that TimeGPT zero-shot inference excels in performance, efficiency, and simplicity. Our study provides compelling evidence that insights from other domains of artificial intelligence can be effectively applied to time series analysis. We conclude that large-scale time series models offer an exciting opportunity to democratize access to precise predictions and reduce uncertainty by leveraging the capabilities of contemporary advancements in deep learning.

Although commonsense reasoning is greatly shaped by cultural and geographical factors, previous studies on language models have predominantly centered on English cultures, potentially resulting in an Anglocentric bias. In this paper, we introduce IndoCulture, aimed at understanding the influence of geographical factors on language model reasoning ability, with a specific emphasis on the diverse cultures found within eleven Indonesian provinces. In contrast to prior works that relied on templates (Yin et al., 2022) and online scrapping (Fung et al., 2024), we created IndoCulture by asking local people to manually develop the context and plausible options based on predefined topics. Evaluations of 23 language models reveal several insights: (1) even the best open-source model struggles with an accuracy of 53.2%, (2) models often provide more accurate predictions for specific provinces, such as Bali and West Java, and (3) the inclusion of location contexts enhances performance, especially in larger models like GPT-4, emphasizing the significance of geographical context in commonsense reasoning.

Air quality prediction and modelling plays a pivotal role in public health and environment management, for individuals and authorities to make informed decisions. Although traditional data-driven models have shown promise in this domain, their long-term prediction accuracy can be limited, especially in scenarios with sparse or incomplete data and they often rely on black-box deep learning structures that lack solid physical foundation leading to reduced transparency and interpretability in predictions. To address these limitations, this paper presents a novel approach named Physics guided Neural Network for Air Quality Prediction (AirPhyNet). Specifically, we leverage two well-established physics principles of air particle movement (diffusion and advection) by representing them as differential equation networks. Then, we utilize a graph structure to integrate physics knowledge into a neural network architecture and exploit latent representations to capture spatio-temporal relationships within the air quality data. Experiments on two real-world benchmark datasets demonstrate that AirPhyNet outperforms state-of-the-art models for different testing scenarios including different lead time (24h, 48h, 72h), sparse data and sudden change prediction, achieving reduction in prediction errors up to 10%. Moreover, a case study further validates that our model captures underlying physical processes of particle movement and generates accurate predictions with real physical meaning.

Over the last years, several works have explored the application of deep learning algorithms to determine the large-scale signal fading (also referred to as ``path loss'') between transmitter and receiver pairs in urban communication networks. The central idea is to replace costly measurement campaigns, inaccurate statistical models or computationally expensive ray-tracing simulations by machine learning models which, once trained, produce accurate predictions almost instantly. Although the topic has attracted attention from many researchers, there are few open benchmark datasets and codebases that would allow everyone to test and compare the developed methods and algorithms. We take a step towards filling this gap by releasing a publicly available dataset of simulated path loss radio maps together with realistic city maps from real-world locations and aerial images from open datasources. Initial experiments regarding model architectures, input feature design and estimation of radio maps from aerial images are presented and the code is made available.

We examine the potential of ChatGPT and other large language models in predicting stock market returns using news headlines. We use ChatGPT to assess whether each headline is good, bad, or neutral for firms' stock prices. We document a significantly positive correlation between ChatGPT scores and subsequent daily stock returns. We find that ChatGPT outperforms traditional sentiment analysis methods. More basic models such as GPT-1, GPT-2, and BERT cannot accurately forecast returns, indicating return predictability is an emerging capacity of complex language models. Long-short strategies based on ChatGPT-4 deliver the highest Sharpe ratio. Furthermore, we find predictability in both small and large stocks, suggesting market underreaction to company news. Predictability is stronger among smaller stocks and stocks with bad news, consistent with limits-to-arbitrage also playing an important role. Finally, we propose a new method to evaluate and understand the models' reasoning capabilities. Overall, our results suggest that incorporating advanced language models into the investment decision-making process can yield more accurate predictions and enhance the performance of quantitative trading strategies.

Few-shot Chain-of-Thought (CoT) prompting has demonstrated strong performance in improving the reasoning capabilities of large language models (LLMs). While theoretical investigations have been conducted to understand CoT, the underlying transformer used in these studies isolates the CoT reasoning process into separated in-context learning steps (Stepwise ICL). In this work, we theoretically show that, compared to Stepwise ICL, the transformer gains better error correction ability and more accurate predictions if the reasoning from earlier steps (Coherent CoT) is integrated. Given that this coherent reasoning changes the behavior of the transformer, we further investigate the sensitivity of the transformer with Coherent CoT when the demonstration examples are corrupted at the inference stage. Our theoretical results indicate that the transformer is more sensitive to errors in intermediate reasoning steps than the final outcome. Building upon this observation, we propose an improvement on CoT by incorporating both correct and incorrect reasoning paths in the demonstration. Our experiments validate the effectiveness of the proposed approach.

Reliable facial expression learning (FEL) involves the effective learning of distinctive facial expression characteristics for more reliable, unbiased and accurate predictions in real-life settings. However, current systems struggle with FEL tasks because of the variance in people's facial expressions due to their unique facial structures, movements, tones, and demographics. Biased and imbalanced datasets compound this challenge, leading to wrong and biased prediction labels. To tackle these, we introduce GReFEL, leveraging Vision Transformers and a facial geometry-aware anchor-based reliability balancing module to combat imbalanced data distributions, bias, and uncertainty in facial expression learning. Integrating local and global data with anchors that learn different facial data points and structural features, our approach adjusts biased and mislabeled emotions caused by intra-class disparity, inter-class similarity, and scale sensitivity, resulting in comprehensive, accurate, and reliable facial expression predictions. Our model outperforms current state-of-the-art methodologies, as demonstrated by extensive experiments on various datasets.

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

3D reconstruction from a single image is a long-standing problem in computer vision. Learning-based methods address its inherent scale ambiguity by leveraging increasingly large labeled and unlabeled datasets, to produce geometric priors capable of generating accurate predictions across domains. As a result, state of the art approaches show impressive performance in zero-shot relative and metric depth estimation. Recently, diffusion models have exhibited remarkable scalability and generalizable properties in their learned representations. However, because these models repurpose tools originally designed for image generation, they can only operate on dense ground-truth, which is not available for most depth labels, especially in real-world settings. In this paper we present GRIN, an efficient diffusion model designed to ingest sparse unstructured training data. We use image features with 3D geometric positional encodings to condition the diffusion process both globally and locally, generating depth predictions at a pixel-level. With comprehensive experiments across eight indoor and outdoor datasets, we show that GRIN establishes a new state of the art in zero-shot metric monocular depth estimation even when trained from scratch.

Understanding road geometry is a critical component of the autonomous vehicle (AV) stack. While high-definition (HD) maps can readily provide such information, they suffer from high labeling and maintenance costs. Accordingly, many recent works have proposed methods for estimating HD maps online from sensor data. The vast majority of recent approaches encode multi-camera observations into an intermediate representation, e.g., a bird's eye view (BEV) grid, and produce vector map elements via a decoder. While this architecture is performant, it decimates much of the information encoded in the intermediate representation, preventing downstream tasks (e.g., behavior prediction) from leveraging them. In this work, we propose exposing the rich internal features of online map estimation methods and show how they enable more tightly integrating online mapping with trajectory forecasting. In doing so, we find that directly accessing internal BEV features yields up to 73% faster inference speeds and up to 29% more accurate predictions on the real-world nuScenes dataset.

Wavefront shaping is a technique for directing light through turbid media. The theoretical aspects of wavefront shaping are well understood, and under near-ideal experimental conditions, accurate predictions for the expected signal enhancement can be given. In practice, however, there are many experimental factors that negatively affect the outcome of the experiment. Here, we present a comprehensive overview of these experimental factors, including the effect of sample scattering properties, noise, and response of the spatial light modulator. We present simple means to identify experimental imperfections and to minimize their negative effect on the outcome of the experiment. This paper is accompanied by Python code for automatically quantifying experimental problems using the OpenWFS framework for running and simulating wavefront shaping experiments.

Human forecasting accuracy in practice relies on the 'wisdom of the crowd' effect, in which predictions about future events are significantly improved by aggregating across a crowd of individual forecasters. Past work on the forecasting ability of large language models (LLMs) suggests that frontier LLMs, as individual forecasters, underperform compared to the gold standard of a human crowd forecasting tournament aggregate. In Study 1, we expand this research by using an LLM ensemble approach consisting of a crowd of twelve LLMs. We compare the aggregated LLM predictions on 31 binary questions to that of a crowd of 925 human forecasters from a three-month forecasting tournament. Our main analysis shows that the LLM crowd outperforms a simple no-information benchmark and is statistically equivalent to the human crowd. We also observe an acquiescence effect, with mean model predictions being significantly above 50%, despite an almost even split of positive and negative resolutions. Moreover, in Study 2, we test whether LLM predictions (of GPT-4 and Claude 2) can be improved by drawing on human cognitive output. We find that both models' forecasting accuracy benefits from exposure to the median human prediction as information, improving accuracy by between 17% and 28%: though this leads to less accurate predictions than simply averaging human and machine forecasts. Our results suggest that LLMs can achieve forecasting accuracy rivaling that of human crowd forecasting tournaments: via the simple, practically applicable method of forecast aggregation. This replicates the 'wisdom of the crowd' effect for LLMs, and opens up their use for a variety applications throughout society.

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality features. Due to the discrete nature of graphs, mainstream diffusion-based methods for molecules heavily rely on predefined rules and generate edges in an indirect manner. The second challenge involves accommodating molecule generation to diffusion and accurately predicting the existence of bonds. In our research, we view the iterative way of updating molecule conformations in diffusion process is consistent with molecular dynamics and introduce a novel molecule generation method named Geometric-Facilitated Molecular Diffusion (GFMDiff). For the first challenge, we introduce a Dual-Track Transformer Network (DTN) to fully excevate global spatial relationships and learn high quality representations which contribute to accurate predictions of features and geometries. As for the second challenge, we design Geometric-Facilitated Loss (GFLoss) which intervenes the formation of bonds during the training period, instead of directly embedding edges into the latent space. Comprehensive experiments on current benchmarks demonstrate the superiority of GFMDiff.

PURPOSE: Subarachnoid hemorrhage (SAH) entails high morbidity and mortality rates. Convolutional neural networks (CNN), a form of deep learning, are capable of generating highly accurate predictions from imaging data. Our objective was to predict mortality in SAH patients by processing the initial CT scan on a CNN based algorithm. METHODS: Retrospective multicentric study of a consecutive cohort of patients with SAH between 2011-2022. Demographic, clinical and radiological variables were analyzed. Pre-processed baseline CT scan images were used as the input for training a CNN using AUCMEDI Framework. Our model's architecture leverages the DenseNet-121 structure, employing transfer learning principles. The output variable was mortality in the first three months. Performance of the model was evaluated by statistical parameters conventionally used in studies involving artificial intelligence methods. RESULTS: Images from 219 patients were processed, 175 for training and validation of the CNN and 44 for its evaluation. 52%(115/219) of patients were female, and the median age was 58(SD=13.06) years. 18.5%(39/219) were idiopathic SAH. Mortality rate was 28.5%(63/219). The model showed good accuracy at predicting mortality in SAH patients exclusively using the images of the initial CT scan (Accuracy=74%, F1=75% and AUC=82%). CONCLUSION: Modern image processing techniques based on AI and CNN make possible to predict mortality in SAH patients with high accuracy using CT scan images as the only input. These models might be optimized by including more data and patients resulting in better training, development and performance on tasks which are beyond the skills of conventional clinical knowledge.

Video-to-video translation aims to generate video frames of a target domain from an input video. Despite its usefulness, the existing networks require enormous computations, necessitating their model compression for wide use. While there exist compression methods that improve computational efficiency in various image/video tasks, a generally-applicable compression method for video-to-video translation has not been studied much. In response, we present Shortcut-V2V, a general-purpose compression framework for video-to-video translation. Shourcut-V2V avoids full inference for every neighboring video frame by approximating the intermediate features of a current frame from those of the previous frame. Moreover, in our framework, a newly-proposed block called AdaBD adaptively blends and deforms features of neighboring frames, which makes more accurate predictions of the intermediate features possible. We conduct quantitative and qualitative evaluations using well-known video-to-video translation models on various tasks to demonstrate the general applicability of our framework. The results show that Shourcut-V2V achieves comparable performance compared to the original video-to-video translation model while saving 3.2-5.7x computational cost and 7.8-44x memory at test time.

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, espaloma-0.3, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, espaloma-0.3 reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest.

While large pre-trained models have enabled impressive results on a variety of downstream tasks, the largest existing models still make errors, and even accurate predictions may become outdated over time. Because detecting all such failures at training time is impossible, enabling both developers and end users of such models to correct inaccurate outputs while leaving the model otherwise intact is desirable. However, the distributed, black-box nature of the representations learned by large neural networks makes producing such targeted edits difficult. If presented with only a single problematic input and new desired output, fine-tuning approaches tend to overfit; other editing algorithms are either computationally infeasible or simply ineffective when applied to very large models. To enable easy post-hoc editing at scale, we propose Model Editor Networks using Gradient Decomposition (MEND), a collection of small auxiliary editing networks that use a single desired input-output pair to make fast, local edits to a pre-trained model's behavior. MEND learns to transform the gradient obtained by standard fine-tuning, using a low-rank decomposition of the gradient to make the parameterization of this transformation tractable. MEND can be trained on a single GPU in less than a day even for 10 billion+ parameter models; once trained MEND enables rapid application of new edits to the pre-trained model. Our experiments with T5, GPT, BERT, and BART models show that MEND is the only approach to model editing that effectively edits the behavior of models with more than 10 billion parameters. Code and data available at https://sites.google.com/view/mend-editing.

We present an empirical study of scaling properties of encoder-decoder Transformer models used in neural machine translation (NMT). We show that cross-entropy loss as a function of model size follows a certain scaling law. Specifically (i) We propose a formula which describes the scaling behavior of cross-entropy loss as a bivariate function of encoder and decoder size, and show that it gives accurate predictions under a variety of scaling approaches and languages; we show that the total number of parameters alone is not sufficient for such purposes. (ii) We observe different power law exponents when scaling the decoder vs scaling the encoder, and provide recommendations for optimal allocation of encoder/decoder capacity based on this observation. (iii) We also report that the scaling behavior of the model is acutely influenced by composition bias of the train/test sets, which we define as any deviation from naturally generated text (either via machine generated or human translated text). We observe that natural text on the target side enjoys scaling, which manifests as successful reduction of the cross-entropy loss. (iv) Finally, we investigate the relationship between the cross-entropy loss and the quality of the generated translations. We find two different behaviors, depending on the nature of the test data. For test sets which were originally translated from target language to source language, both loss and BLEU score improve as model size increases. In contrast, for test sets originally translated from source language to target language, the loss improves, but the BLEU score stops improving after a certain threshold. We release generated text from all models used in this study.

Knowledge about the hidden factors that determine particular system dynamics is crucial for both explaining them and pursuing goal-directed interventions. Inferring these factors from time series data without supervision remains an open challenge. Here, we focus on spatiotemporal processes, including wave propagation and weather dynamics, for which we assume that universal causes (e.g. physics) apply throughout space and time. A recently introduced DIstributed SpatioTemporal graph Artificial Neural network Architecture (DISTANA) is used and enhanced to learn such processes, requiring fewer parameters and achieving significantly more accurate predictions compared to temporal convolutional neural networks and other related approaches. We show that DISTANA, when combined with a retrospective latent state inference principle called active tuning, can reliably derive location-respective hidden causal factors. In a current weather prediction benchmark, DISTANA infers our planet's land-sea mask solely by observing temperature dynamics and, meanwhile, uses the self inferred information to improve its own future temperature predictions.

Reinforcement Learning from Human Feedback (RLHF) is a widely adopted approach for aligning large language models with human values. However, RLHF relies on a reward model that is trained with a limited amount of human preference data, which could lead to inaccurate predictions. As a result, RLHF may produce outputs that are misaligned with human values. To mitigate this issue, we contribute a reward ensemble method that allows the reward model to make more accurate predictions. As using an ensemble of large language model-based reward models can be computationally and resource-expensive, we explore efficient ensemble methods including linear-layer ensemble and LoRA-based ensemble. Empirically, we run Best-of-n and Proximal Policy Optimization with our ensembled reward models, and verify that our ensemble methods help improve the alignment performance of RLHF outputs.

Does prompting a large language model (LLM) like GPT-3 with explanations improve in-context learning? We study this question on two NLP tasks that involve reasoning over text, namely question answering and natural language inference. We test the performance of four LLMs on three textual reasoning datasets using prompts that include explanations in multiple different styles. For these tasks, we find that including explanations in the prompts for OPT, GPT-3 (davinci), and InstructGPT (text-davinci-001) only yields small to moderate accuracy improvements over standard few-show learning. However, text-davinci-002 is able to benefit more substantially. We further show that explanations generated by the LLMs may not entail the models' predictions nor be factually grounded in the input, even on simple tasks with extractive explanations. However, these flawed explanations can still be useful as a way to verify LLMs' predictions post-hoc. Through analysis in our three settings, we show that explanations judged by humans to be good--logically consistent with the input and the prediction--more likely cooccur with accurate predictions. Following these observations, we train calibrators using automatically extracted scores that assess the reliability of explanations, allowing us to improve performance post-hoc across all of our datasets.

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms, e.g., chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise.

Accurate probabilistic predictions are essential for optimal decision making. While neural network miscalibration has been studied primarily in classification, we investigate this in the less-explored domain of regression. We conduct the largest empirical study to date to assess the probabilistic calibration of neural networks. We also analyze the performance of recalibration, conformal, and regularization methods to enhance probabilistic calibration. Additionally, we introduce novel differentiable recalibration and regularization methods, uncovering new insights into their effectiveness. Our findings reveal that regularization methods offer a favorable tradeoff between calibration and sharpness. Post-hoc methods exhibit superior probabilistic calibration, which we attribute to the finite-sample coverage guarantee of conformal prediction. Furthermore, we demonstrate that quantile recalibration can be considered as a specific case of conformal prediction. Our study is fully reproducible and implemented in a common code base for fair comparisons.

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.

We introduce AirLetters, a new video dataset consisting of real-world videos of human-generated, articulated motions. Specifically, our dataset requires a vision model to predict letters that humans draw in the air. Unlike existing video datasets, accurate classification predictions for AirLetters rely critically on discerning motion patterns and on integrating long-range information in the video over time. An extensive evaluation of state-of-the-art image and video understanding models on AirLetters shows that these methods perform poorly and fall far behind a human baseline. Our work shows that, despite recent progress in end-to-end video understanding, accurate representations of complex articulated motions -- a task that is trivial for humans -- remains an open problem for end-to-end learning.

In this paper, we extend financial sentiment analysis~(FSA) to event-level since events usually serve as the subject of the sentiment in financial text. Though extracting events from the financial text may be conducive to accurate sentiment predictions, it has specialized challenges due to the lengthy and discontinuity of events in a financial text. To this end, we reconceptualize the event extraction as a classification task by designing a categorization comprising coarse-grained and fine-grained event categories. Under this setting, we formulate the Event-Level Financial Sentiment Analysis~(EFSA for short) task that outputs quintuples consisting of (company, industry, coarse-grained event, fine-grained event, sentiment) from financial text. A large-scale Chinese dataset containing 12,160 news articles and 13,725 quintuples is publicized as a brand new testbed for our task. A four-hop Chain-of-Thought LLM-based approach is devised for this task. Systematically investigations are conducted on our dataset, and the empirical results demonstrate the benchmarking scores of existing methods and our proposed method can reach the current state-of-the-art. Our dataset and framework implementation are available at https://anonymous.4open.science/r/EFSA-645E

Camera-based 3D occupancy prediction has recently garnered increasing attention in outdoor driving scenes. However, research in indoor scenes remains relatively unexplored. The core differences in indoor scenes lie in the complexity of scene scale and the variance in object size. In this paper, we propose a novel method, named ISO, for predicting indoor scene occupancy using monocular images. ISO harnesses the advantages of a pretrained depth model to achieve accurate depth predictions. Furthermore, we introduce the Dual Feature Line of Sight Projection (D-FLoSP) module within ISO, which enhances the learning of 3D voxel features. To foster further research in this domain, we introduce Occ-ScanNet, a large-scale occupancy benchmark for indoor scenes. With a dataset size 40 times larger than the NYUv2 dataset, it facilitates future scalable research in indoor scene analysis. Experimental results on both NYUv2 and Occ-ScanNet demonstrate that our method achieves state-of-the-art performance. The dataset and code are made publicly at https://github.com/hongxiaoy/ISO.git.

This paper reports on a data-driven, interaction-aware motion prediction approach for pedestrians in environments cluttered with static obstacles. When navigating in such workspaces shared with humans, robots need accurate motion predictions of the surrounding pedestrians. Human navigation behavior is mostly influenced by their surrounding pedestrians and by the static obstacles in their vicinity. In this paper we introduce a new model based on Long-Short Term Memory (LSTM) neural networks, which is able to learn human motion behavior from demonstrated data. To the best of our knowledge, this is the first approach using LSTMs, that incorporates both static obstacles and surrounding pedestrians for trajectory forecasting. As part of the model, we introduce a new way of encoding surrounding pedestrians based on a 1d-grid in polar angle space. We evaluate the benefit of interaction-aware motion prediction and the added value of incorporating static obstacles on both simulation and real-world datasets by comparing with state-of-the-art approaches. The results show, that our new approach outperforms the other approaches while being very computationally efficient and that taking into account static obstacles for motion predictions significantly improves the prediction accuracy, especially in cluttered environments.

Biomedical Knowledge Graphs (BKGs) integrate diverse datasets to elucidate complex relationships within the biomedical field. Effective link prediction on these graphs can uncover valuable connections, such as potential novel drug-disease relations. We introduce a novel multimodal approach that unifies embeddings from specialized Language Models (LMs) with Graph Contrastive Learning (GCL) to enhance intra-entity relationships while employing a Knowledge Graph Embedding (KGE) model to capture inter-entity relationships for effective link prediction. To address limitations in existing BKGs, we present PrimeKG++, an enriched knowledge graph incorporating multimodal data, including biological sequences and textual descriptions for each entity type. By combining semantic and relational information in a unified representation, our approach demonstrates strong generalizability, enabling accurate link predictions even for unseen nodes. Experimental results on PrimeKG++ and the DrugBank drug-target interaction dataset demonstrate the effectiveness and robustness of our method across diverse biomedical datasets. Our source code, pre-trained models, and data are publicly available at https://github.com/HySonLab/BioMedKG

Large language models (LLMs) have demonstrated remarkable capabilities in tasks requiring reasoning and multi-step problem-solving through the use of chain-of-thought (CoT) prompting. However, generating the full CoT process results in significantly longer output sequences, leading to increased computational costs and latency during inference. To address this challenge, we propose a novel approach to compress the CoT process through semantic alignment, enabling more efficient decoding while preserving the benefits of CoT reasoning. Our method introduces an auxiliary CoT model that learns to generate and compress the full thought process into a compact special token representation semantically aligned with the original CoT output. This compressed representation is then integrated into the input of the Hidden Chain-of-Thought (HCoT) model. The training process follows a two-stage procedure: First, the CoT model is optimized to generate the compressed token representations aligned with the ground-truth CoT outputs using a contrastive loss. Subsequently, with the CoT model parameters frozen, the HCoT model is fine-tuned to generate accurate subsequent predictions conditioned on the prefix instruction and the compressed CoT representations from the CoT model. Extensive experiments across three challenging domains - mathematical reasoning, agent invocation, and question answering - demonstrate that our semantic compression approach achieves competitive or improved performance compared to the full CoT baseline, while providing significant speedups of at least 1.5x in decoding time. Moreover, incorporating contrastive learning objectives further enhances the quality of the compressed representations, leading to better CoT prompting and improved task accuracy. Our work paves the way for more efficient exploitation of multi-step reasoning capabilities in LLMs across a wide range of applications.

This paper presents a Simple and effIcient Motion Prediction baseLine (SIMPL) for autonomous vehicles. Unlike conventional agent-centric methods with high accuracy but repetitive computations and scene-centric methods with compromised accuracy and generalizability, SIMPL delivers real-time, accurate motion predictions for all relevant traffic participants. To achieve improvements in both accuracy and inference speed, we propose a compact and efficient global feature fusion module that performs directed message passing in a symmetric manner, enabling the network to forecast future motion for all road users in a single feed-forward pass and mitigating accuracy loss caused by viewpoint shifting. Additionally, we investigate the continuous trajectory parameterization using Bernstein basis polynomials in trajectory decoding, allowing evaluations of states and their higher-order derivatives at any desired time point, which is valuable for downstream planning tasks. As a strong baseline, SIMPL exhibits highly competitive performance on Argoverse 1 & 2 motion forecasting benchmarks compared with other state-of-the-art methods. Furthermore, its lightweight design and low inference latency make SIMPL highly extensible and promising for real-world onboard deployment. We open-source the code at https://github.com/HKUST-Aerial-Robotics/SIMPL.

Event cameras have the ability to record continuous and detailed trajectories of objects with high temporal resolution, thereby providing intuitive motion cues for optical flow estimation. Nevertheless, most existing learning-based approaches for event optical flow estimation directly remould the paradigm of conventional images by representing the consecutive event stream as static frames, ignoring the inherent temporal continuity of event data. In this paper, we argue that temporal continuity is a vital element of event-based optical flow and propose a novel Temporal Motion Aggregation (TMA) approach to unlock its potential. Technically, TMA comprises three components: an event splitting strategy to incorporate intermediate motion information underlying the temporal context, a linear lookup strategy to align temporally fine-grained motion features and a novel motion pattern aggregation module to emphasize consistent patterns for motion feature enhancement. By incorporating temporally fine-grained motion information, TMA can derive better flow estimates than existing methods at early stages, which not only enables TMA to obtain more accurate final predictions, but also greatly reduces the demand for a number of refinements. Extensive experiments on DSEC-Flow and MVSEC datasets verify the effectiveness and superiority of our TMA. Remarkably, compared to E-RAFT, TMA achieves a 6\% improvement in accuracy and a 40\% reduction in inference time on DSEC-Flow. Code will be available at https://github.com/ispc-lab/TMA.

Concept bottleneck models (CBMs) are a class of interpretable neural network models that predict the target response of a given input based on its high-level concepts. Unlike the standard end-to-end models, CBMs enable domain experts to intervene on the predicted concepts and rectify any mistakes at test time, so that more accurate task predictions can be made at the end. While such intervenability provides a powerful avenue of control, many aspects of the intervention procedure remain rather unexplored. In this work, we develop various ways of selecting intervening concepts to improve the intervention effectiveness and conduct an array of in-depth analyses as to how they evolve under different circumstances. Specifically, we find that an informed intervention strategy can reduce the task error more than ten times compared to the current baseline under the same amount of intervention counts in realistic settings, and yet, this can vary quite significantly when taking into account different intervention granularity. We verify our findings through comprehensive evaluations, not only on the standard real datasets, but also on synthetic datasets that we generate based on a set of different causal graphs. We further discover some major pitfalls of the current practices which, without a proper addressing, raise concerns on reliability and fairness of the intervention procedure.

Monocular depth estimation (MDE) aims to predict scene depth from a single RGB image and plays a crucial role in 3D scene understanding. Recent advances in zero-shot MDE leverage normalized depth representations and distillation-based learning to improve generalization across diverse scenes. However, current depth normalization methods for distillation, relying on global normalization, can amplify noisy pseudo-labels, reducing distillation effectiveness. In this paper, we systematically analyze the impact of different depth normalization strategies on pseudo-label distillation. Based on our findings, we propose Cross-Context Distillation, which integrates global and local depth cues to enhance pseudo-label quality. Additionally, we introduce a multi-teacher distillation framework that leverages complementary strengths of different depth estimation models, leading to more robust and accurate depth predictions. Extensive experiments on benchmark datasets demonstrate that our approach significantly outperforms state-of-the-art methods, both quantitatively and qualitatively.

Accurate stock market predictions following earnings reports are crucial for investors. Traditional methods, particularly classical machine learning models, struggle with these predictions because they cannot effectively process and interpret extensive textual data contained in earnings reports and often overlook nuances that influence market movements. This paper introduces an advanced approach by employing Large Language Models (LLMs) instruction fine-tuned with a novel combination of instruction-based techniques and quantized low-rank adaptation (QLoRA) compression. Our methodology integrates 'base factors', such as financial metric growth and earnings transcripts, with 'external factors', including recent market indices performances and analyst grades, to create a rich, supervised dataset. This comprehensive dataset enables our models to achieve superior predictive performance in terms of accuracy, weighted F1, and Matthews correlation coefficient (MCC), especially evident in the comparison with benchmarks such as GPT-4. We specifically highlight the efficacy of the llama-3-8b-Instruct-4bit model, which showcases significant improvements over baseline models. The paper also discusses the potential of expanding the output capabilities to include a 'Hold' option and extending the prediction horizon, aiming to accommodate various investment styles and time frames. This study not only demonstrates the power of integrating cutting-edge AI with fine-tuned financial data but also paves the way for future research in enhancing AI-driven financial analysis tools.

Enhancing the reasoning capabilities of large language models (LLMs) remains a key challenge, especially for tasks that require complex, multi-step decision-making. Humans excel at these tasks by leveraging deliberate planning with an internal world model to simulate the potential outcomes of various actions. Inspired by this, we propose a novel multi-step reasoning framework for LLMs, referred to as Structure-aware Planning with Accurate World Model (SWAP). Unlike previous approaches that rely solely on Chain-of-Thought (CoT) reasoning in natural language, SWAP incorporates structural information to guide the reasoning process via a world model and provides a soft verification mechanism over the steps. Moreover, SWAP overcomes the challenge of accurate world state predictions in complex reasoning tasks by introducing a Generator-Discriminator architecture, which enables more reliable world modeling. Specifically, the generator predicts the next state, and the discriminator ensures alignment with the logical consistency required by the problem context. SWAP also encourages the policy model to explore a broad range of potential actions to prevent premature convergence. By resolving the bottlenecks of generation diversity for both actions and states using diversity-based modeling (DBM) and improving discrimination accuracy through contrastive ranking (CR), SWAP significantly enhances the reasoning performance of LLMs. We evaluate SWAP across diverse reasoning-intensive benchmarks including math reasoning, logical reasoning, and coding tasks. Extensive experiments demonstrate that SWAP achieves substantial improvements over the baselines and consistently outperforms existing LLMs of similar sizes.

Precise crop yield predictions are of national importance for ensuring food security and sustainable agricultural practices. While AI-for-science approaches have exhibited promising achievements in solving many scientific problems such as drug discovery, precipitation nowcasting, etc., the development of deep learning models for predicting crop yields is constantly hindered by the lack of an open and large-scale deep learning-ready dataset with multiple modalities to accommodate sufficient information. To remedy this, we introduce the CropNet dataset, the first terabyte-sized, publicly available, and multi-modal dataset specifically targeting climate change-aware crop yield predictions for the contiguous United States (U.S.) continent at the county level. Our CropNet dataset is composed of three modalities of data, i.e., Sentinel-2 Imagery, WRF-HRRR Computed Dataset, and USDA Crop Dataset, for over 2200 U.S. counties spanning 6 years (2017-2022), expected to facilitate researchers in developing versatile deep learning models for timely and precisely predicting crop yields at the county-level, by accounting for the effects of both short-term growing season weather variations and long-term climate change on crop yields. Besides, we develop the CropNet package, offering three types of APIs, for facilitating researchers in downloading the CropNet data on the fly over the time and region of interest, and flexibly building their deep learning models for accurate crop yield predictions. Extensive experiments have been conducted on our CropNet dataset via employing various types of deep learning solutions, with the results validating the general applicability and the efficacy of the CropNet dataset in climate change-aware crop yield predictions.

Single point-supervised object detection is gaining attention due to its cost-effectiveness. However, existing approaches focus on generating horizontal bounding boxes (HBBs) while ignoring oriented bounding boxes (OBBs) commonly used for objects in aerial images. This paper proposes PointOBB, the first single Point-based OBB generation method, for oriented object detection. PointOBB operates through the collaborative utilization of three distinctive views: an original view, a resized view, and a rotated/flipped (rot/flp) view. Upon the original view, we leverage the resized and rot/flp views to build a scale augmentation module and an angle acquisition module, respectively. In the former module, a Scale-Sensitive Consistency (SSC) loss is designed to enhance the deep network's ability to perceive the object scale. For accurate object angle predictions, the latter module incorporates self-supervised learning to predict angles, which is associated with a scale-guided Dense-to-Sparse (DS) matching strategy for aggregating dense angles corresponding to sparse objects. The resized and rot/flp views are switched using a progressive multi-view switching strategy during training to achieve coupled optimization of scale and angle. Experimental results on the DIOR-R and DOTA-v1.0 datasets demonstrate that PointOBB achieves promising performance, and significantly outperforms potential point-supervised baselines.

To achieve seamless collaboration between robots and humans in a shared environment, accurately predicting future human movements is essential. Human motion prediction has traditionally been approached as a sequence prediction problem, leveraging historical human motion data to estimate future poses. Beginning with vanilla recurrent networks, the research community has investigated a variety of methods for learning human motion dynamics, encompassing graph-based and generative approaches. Despite these efforts, achieving accurate long-term predictions continues to be a significant challenge. In this regard, we present the Adversarial Motion Transformer (AdvMT), a novel model that integrates a transformer-based motion encoder and a temporal continuity discriminator. This combination effectively captures spatial and temporal dependencies simultaneously within frames. With adversarial training, our method effectively reduces the unwanted artifacts in predictions, thereby ensuring the learning of more realistic and fluid human motions. The evaluation results indicate that AdvMT greatly enhances the accuracy of long-term predictions while also delivering robust short-term predictions

Today's most accurate language models are trained on orders of magnitude more language data than human language learners receive - but with no supervision from other sensory modalities that play a crucial role in human learning. Can we make LMs' representations and predictions more accurate (and more human-like) with more ecologically plausible supervision? This paper describes LexiContrastive Grounding (LCG), a grounded language learning procedure that leverages visual supervision to improve textual representations. LexiContrastive Grounding combines a next token prediction strategy with a contrastive visual grounding objective, focusing on early-layer representations that encode lexical information. Across multiple word-learning and sentence-understanding benchmarks, LexiContrastive Grounding not only outperforms standard language-only models in learning efficiency, but also improves upon vision-and-language learning procedures including CLIP, GIT, Flamingo, and Vokenization. Moreover, LexiContrastive Grounding improves perplexity by around 5% on multiple language modeling tasks. This work underscores the potential of incorporating visual grounding into language models, aligning more closely with the multimodal nature of human language acquisition.

Scaling laws for large language models (LLMs) predict model performance based on parameters like size and training data. However, differences in training configurations and data processing across model families lead to significant variations in benchmark performance, making it difficult for a single scaling law to generalize across all LLMs. On the other hand, training family-specific scaling laws requires training models of varying sizes for every family. In this work, we propose Skills Scaling Laws (SSLaws, pronounced as Sloth), a novel scaling law that leverages publicly available benchmark data and assumes LLM performance is driven by low-dimensional latent skills, such as reasoning and instruction following. These latent skills are influenced by computational resources like model size and training tokens but with varying efficiencies across model families. Sloth exploits correlations across benchmarks to provide more accurate and interpretable predictions while alleviating the need to train multiple LLMs per family. We present both theoretical results on parameter identification and empirical evaluations on 12 prominent benchmarks, from Open LLM Leaderboard v1/v2, demonstrating that Sloth predicts LLM performance efficiently and offers insights into scaling behaviors for complex downstream tasks and increased test-time compute.

Segmentation of crop fields is essential for enhancing agricultural productivity, monitoring crop health, and promoting sustainable practices. Deep learning models adopted for this task must ensure accurate and reliable predictions to avoid economic losses and environmental impact. The newly proposed Kolmogorov-Arnold networks (KANs) offer promising advancements in the performance of neural networks. This paper analyzes the integration of KAN layers into the U-Net architecture (U-KAN) to segment crop fields using Sentinel-2 and Sentinel-1 satellite images and provides an analysis of the performance and explainability of these networks. Our findings indicate a 2\% improvement in IoU compared to the traditional full-convolutional U-Net model in fewer GFLOPs. Furthermore, gradient-based explanation techniques show that U-KAN predictions are highly plausible and that the network has a very high ability to focus on the boundaries of cultivated areas rather than on the areas themselves. The per-channel relevance analysis also reveals that some channels are irrelevant to this task.

Controllable human motion synthesis is essential for applications in AR/VR, gaming, movies, and embodied AI. Existing methods often focus solely on either language or full trajectory control, lacking precision in synthesizing motions aligned with user-specified trajectories, especially for multi-joint control. To address these issues, we present TLControl, a new method for realistic human motion synthesis, incorporating both low-level trajectory and high-level language semantics controls. Specifically, we first train a VQ-VAE to learn a compact latent motion space organized by body parts. We then propose a Masked Trajectories Transformer to make coarse initial predictions of full trajectories of joints based on the learned latent motion space, with user-specified partial trajectories and text descriptions as conditioning. Finally, we introduce an efficient test-time optimization to refine these coarse predictions for accurate trajectory control. Experiments demonstrate that TLControl outperforms the state-of-the-art in trajectory accuracy and time efficiency, making it practical for interactive and high-quality animation generation.

Stock markets play an important role in the global economy, where accurate stock price predictions can lead to significant financial returns. While existing transformer-based models have outperformed long short-term memory networks and convolutional neural networks in financial time series prediction, their high computational complexity and memory requirements limit their practicality for real-time trading and long-sequence data processing. To address these challenges, we propose SAMBA, an innovative framework for stock return prediction that builds on the Mamba architecture and integrates graph neural networks. SAMBA achieves near-linear computational complexity by utilizing a bidirectional Mamba block to capture long-term dependencies in historical price data and employing adaptive graph convolution to model dependencies between daily stock features. Our experimental results demonstrate that SAMBA significantly outperforms state-of-the-art baseline models in prediction accuracy, maintaining low computational complexity. The code and datasets are available at github.com/Ali-Meh619/SAMBA.

Table-based reasoning with large language models (LLMs) is a promising direction to tackle many table understanding tasks, such as table-based question answering and fact verification. Compared with generic reasoning, table-based reasoning requires the extraction of underlying semantics from both free-form questions and semi-structured tabular data. Chain-of-Thought and its similar approaches incorporate the reasoning chain in the form of textual context, but it is still an open question how to effectively leverage tabular data in the reasoning chain. We propose the Chain-of-Table framework, where tabular data is explicitly used in the reasoning chain as a proxy for intermediate thoughts. Specifically, we guide LLMs using in-context learning to iteratively generate operations and update the table to represent a tabular reasoning chain. LLMs can therefore dynamically plan the next operation based on the results of the previous ones. This continuous evolution of the table forms a chain, showing the reasoning process for a given tabular problem. The chain carries structured information of the intermediate results, enabling more accurate and reliable predictions. Chain-of-Table achieves new state-of-the-art performance on WikiTQ, FeTaQA, and TabFact benchmarks across multiple LLM choices.

Peptides are essential in biological processes and therapeutics. In this study, we introduce Multi-Peptide, an innovative approach that combines transformer-based language models with Graph Neural Networks (GNNs) to predict peptide properties. We combine PeptideBERT, a transformer model tailored for peptide property prediction, with a GNN encoder to capture both sequence-based and structural features. By employing Contrastive Language-Image Pre-training (CLIP), Multi-Peptide aligns embeddings from both modalities into a shared latent space, thereby enhancing the model's predictive accuracy. Evaluations on hemolysis and nonfouling datasets demonstrate Multi-Peptide's robustness, achieving state-of-the-art 86.185% accuracy in hemolysis prediction. This study highlights the potential of multimodal learning in bioinformatics, paving the way for accurate and reliable predictions in peptide-based research and applications.

Identifying procedural errors online from egocentric videos is a critical yet challenging task across various domains, including manufacturing, healthcare, and skill-based training. The nature of such mistakes is inherently open-set, as unforeseen or novel errors may occur, necessitating robust detection systems that do not rely on prior examples of failure. Currently, however, no technique effectively detects open-set procedural mistakes online. We propose a dual branch architecture to address this problem in an online fashion: one branch continuously performs step recognition from the input egocentric video, while the other anticipates future steps based on the recognition module's output. Mistakes are detected as mismatches between the currently recognized action and the action predicted by the anticipation module. The recognition branch takes input frames, predicts the current action, and aggregates frame-level results into action tokens. The anticipation branch, specifically, leverages the solid pattern-matching capabilities of Large Language Models (LLMs) to predict action tokens based on previously predicted ones. Given the online nature of the task, we also thoroughly benchmark the difficulties associated with per-frame evaluations, particularly the need for accurate and timely predictions in dynamic online scenarios. Extensive experiments on two procedural datasets demonstrate the challenges and opportunities of leveraging a dual-branch architecture for mistake detection, showcasing the effectiveness of our proposed approach. In a thorough evaluation including recognition and anticipation variants and state-of-the-art models, our method reveals its robustness and effectiveness in online applications.

This paper aims to deal with the ignored real-world complexities in prior work on human motion forecasting, emphasizing the social properties of multi-person motion, the diversity of motion and social interactions, and the complexity of articulated motion. To this end, we introduce a novel task of stochastic multi-person 3D motion forecasting. We propose a dual-level generative modeling framework that separately models independent individual motion at the local level and social interactions at the global level. Notably, this dual-level modeling mechanism can be achieved within a shared generative model, through introducing learnable latent codes that represent intents of future motion and switching the codes' modes of operation at different levels. Our framework is general; we instantiate it with different generative models, including generative adversarial networks and diffusion models, and various multi-person forecasting models. Extensive experiments on CMU-Mocap, MuPoTS-3D, and SoMoF benchmarks show that our approach produces diverse and accurate multi-person predictions, significantly outperforming the state of the art.

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

Trajectory prediction plays an important role in various applications, including autonomous driving, robotics, and scene understanding. Existing approaches mainly focus on developing compact neural networks to increase prediction precision on public datasets, typically employing a standardized input duration. However, a notable issue arises when these models are evaluated with varying observation lengths, leading to a significant performance drop, a phenomenon we term the Observation Length Shift. To address this issue, we introduce a general and effective framework, the FlexiLength Network (FLN), to enhance the robustness of existing trajectory prediction techniques against varying observation periods. Specifically, FLN integrates trajectory data with diverse observation lengths, incorporates FlexiLength Calibration (FLC) to acquire temporal invariant representations, and employs FlexiLength Adaptation (FLA) to further refine these representations for more accurate future trajectory predictions. Comprehensive experiments on multiple datasets, ie, ETH/UCY, nuScenes, and Argoverse 1, demonstrate the effectiveness and flexibility of our proposed FLN framework.

Flashcard schedulers are tools that rely on 1) student models to predict the flashcards a student knows; and 2) teaching policies to schedule cards based on these predictions. Existing student models, however, only use flashcard-level features, like the student's past responses, ignoring the semantic ties of flashcards. Deep Knowledge Tracing (DKT) models can capture semantic relations with language models, but are inefficient, lack content-rich datasets for evaluation, and require robust teaching policies. To address these issues, we design KARL, a DKT-inspired student model that uses retrieval and BERT embeddings for efficient and accurate student recall predictions. To test KARL, we collect a new dataset of diverse study history on trivia questions. KARL bests existing student models in AUC and calibration error. Finally, we propose a novel teaching policy that exploits the predictive power of DKT models to deploy KARL online. Based on 27 learners and 32 6-day study trajectories, KARL shows the ability to enhance medium-term educational learning, proving its efficacy for scheduling.

Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to higher sample efficiency and more accurate and robust predictions. However, redesigning each component of prevalent deep neural network architectures to achieve chosen equivariance is a difficult problem and can result in a computationally expensive network during both training and inference. A recently proposed alternative towards equivariance that removes the architectural constraints is to use a simple canonicalization network that transforms the input to a canonical form before feeding it to an unconstrained prediction network. We show here that this approach can effectively be used to make a large pretrained network equivariant. However, we observe that the produced canonical orientations can be misaligned with those of the training distribution, hindering performance. Using dataset-dependent priors to inform the canonicalization function, we are able to make large pretrained models equivariant while maintaining their performance. This significantly improves the robustness of these models to deterministic transformations of the data, such as rotations. We believe this equivariant adaptation of large pretrained models can help their domain-specific applications with known symmetry priors.

Non-coding RNA structure and function are essential to understanding various biological processes, such as cell signaling, gene expression, and post-transcriptional regulations. These are all among the core problems in the RNA field. With the rapid growth of sequencing technology, we have accumulated a massive amount of unannotated RNA sequences. On the other hand, expensive experimental observatory results in only limited numbers of annotated data and 3D structures. Hence, it is still challenging to design computational methods for predicting their structures and functions. The lack of annotated data and systematic study causes inferior performance. To resolve the issue, we propose a novel RNA foundation model (RNA-FM) to take advantage of all the 23 million non-coding RNA sequences through self-supervised learning. Within this approach, we discover that the pre-trained RNA-FM could infer sequential and evolutionary information of non-coding RNAs without using any labels. Furthermore, we demonstrate RNA-FM's effectiveness by applying it to the downstream secondary/3D structure prediction, SARS-CoV-2 genome structure and evolution prediction, protein-RNA binding preference modeling, and gene expression regulation modeling. The comprehensive experiments show that the proposed method improves the RNA structural and functional modelling results significantly and consistently. Despite only being trained with unlabelled data, RNA-FM can serve as the foundational model for the field.

Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the kinetic model serve as an efficient alternative, but typically require closure assumptions to model unrepresented higher-order moments. In this study, we present a learning framework based on neural networks that exploit rotational symmetries in the closure terms to learn accurate closure models directly from kinetic simulations. The data-driven closures demonstrate excellent a-priori predictions comparable to the state-of-the-art Bingham closure. We provide a systematic comparison between different neural network architectures and demonstrate that nonlocal effects can be safely ignored to model the closure terms. We develop an active learning strategy that enables accurate prediction of the closure terms across the entire parameter space using a single neural network without the need for retraining. We also propose a data-efficient training procedure based on time-stepping constraints and a differentiable pseudo-spectral solver, which enables the learning of stable closures suitable for a-posteriori inference. The coarse-grained simulations equipped with data-driven closure models faithfully reproduce the mean velocity statistics, scalar order parameters, and velocity power spectra observed in simulations of the kinetic theory. Our differentiable framework also facilitates the estimation of parameters in coarse-grained descriptions conditioned on data.

Designing robust frameworks for precise prediction of future prices of stocks has always been considered a very challenging research problem. The advocates of the classical efficient market hypothesis affirm that it is impossible to accurately predict the future prices in an efficiently operating market due to the stochastic nature of the stock price variables. However, numerous propositions exist in the literature with varying degrees of sophistication and complexity that illustrate how algorithms and models can be designed for making efficient, accurate, and robust predictions of stock prices. We present a gamut of ten deep learning models of regression for precise and robust prediction of the future prices of the stock of a critical company in the auto sector of India. Using a very granular stock price collected at 5 minutes intervals, we train the models based on the records from 31st Dec, 2012 to 27th Dec, 2013. The testing of the models is done using records from 30th Dec, 2013 to 9th Jan 2015. We explain the design principles of the models and analyze the results of their performance based on accuracy in forecasting and speed of execution.

Multi-Label Text Classification (MLTC) aims to assign the most relevant labels to each given text. Existing methods demonstrate that label dependency can help to improve the model's performance. However, the introduction of label dependency may cause the model to suffer from unwanted prediction bias. In this study, we attribute the bias to the model's misuse of label dependency, i.e., the model tends to utilize the correlation shortcut in label dependency rather than fusing text information and label dependency for prediction. Motivated by causal inference, we propose a CounterFactual Text Classifier (CFTC) to eliminate the correlation bias, and make causality-based predictions. Specifically, our CFTC first adopts the predict-then-modify backbone to extract precise label information embedded in label dependency, then blocks the correlation shortcut through the counterfactual de-bias technique with the help of the human causal graph. Experimental results on three datasets demonstrate that our CFTC significantly outperforms the baselines and effectively eliminates the correlation bias in datasets.

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

In this paper, we propose ProTracker, a novel framework for robust and accurate long-term dense tracking of arbitrary points in videos. The key idea of our method is incorporating probabilistic integration to refine multiple predictions from both optical flow and semantic features for robust short-term and long-term tracking. Specifically, we integrate optical flow estimations in a probabilistic manner, producing smooth and accurate trajectories by maximizing the likelihood of each prediction. To effectively re-localize challenging points that disappear and reappear due to occlusion, we further incorporate long-term feature correspondence into our flow predictions for continuous trajectory generation. Extensive experiments show that ProTracker achieves the state-of-the-art performance among unsupervised and self-supervised approaches, and even outperforms supervised methods on several benchmarks. Our code and model will be publicly available upon publication.

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we validate relative binding free energy (RBFE) accuracy using neural network potentials (NNPs) for the ligands. We utilize a novel NNP model, AceForce 1.0, based on the TensorNet architecture for small molecules that broadens the applicability to diverse drug-like compounds, including all important chemical elements and supporting charged molecules. Using established benchmarks, we show overall improved accuracy and correlation in binding affinity predictions compared with GAFF2 for molecular mechanics and ANI2-x for NNPs. Slightly less accuracy but comparable correlations with OPLS4. We also show that we can run the NNP simulations at 2 fs timestep, at least two times larger than previous NNP models, providing significant speed gains. The results show promise for further evolutions of free energy calculations using NNPs while demonstrating its practical use already with the current generation. The code and NNP model are publicly available for research use.

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose FABind, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding. FABind incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed FABind demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at https://github.com/QizhiPei/FABind

Large sky spectroscopic surveys have reached the scale of photometric surveys in terms of sample sizes and data complexity. These huge datasets require efficient, accurate, and flexible automated tools for data analysis and science exploitation. We present the Galaxy Spectra Network/GaSNet-II, a supervised multi-network deep learning tool for spectra classification and redshift prediction. GaSNet-II can be trained to identify a customized number of classes and optimize the redshift predictions for classified objects in each of them. It also provides redshift errors, using a network-of-networks that reproduces a Monte Carlo test on each spectrum, by randomizing their weight initialization. As a demonstration of the capability of the deep learning pipeline, we use 260k Sloan Digital Sky Survey spectra from Data Release 16, separated into 13 classes including 140k galactic, and 120k extragalactic objects. GaSNet-II achieves 92.4% average classification accuracy over the 13 classes (larger than 90% for the majority of them), and an average redshift error of approximately 0.23% for galaxies and 2.1% for quasars. We further train/test the same pipeline to classify spectra and predict redshifts for a sample of 200k 4MOST mock spectra and 21k publicly released DESI spectra. On 4MOST mock data, we reach 93.4% accuracy in 10-class classification and an average redshift error of 0.55% for galaxies and 0.3% for active galactic nuclei. On DESI data, we reach 96% accuracy in (star/galaxy/quasar only) classification and an average redshift error of 2.8% for galaxies and 4.8% for quasars, despite the small sample size available. GaSNet-II can process ~40k spectra in less than one minute, on a normal Desktop GPU. This makes the pipeline particularly suitable for real-time analyses of Stage-IV survey observations and an ideal tool for feedback loops aimed at night-by-night survey strategy optimization.

Measuring the morphological parameters of galaxies is a key requirement for studying their formation and evolution. Surveys such as the Sloan Digital Sky Survey (SDSS) have resulted in the availability of very large collections of images, which have permitted population-wide analyses of galaxy morphology. Morphological analysis has traditionally been carried out mostly via visual inspection by trained experts, which is time-consuming and does not scale to large (gtrsim10^4) numbers of images. Although attempts have been made to build automated classification systems, these have not been able to achieve the desired level of accuracy. The Galaxy Zoo project successfully applied a crowdsourcing strategy, inviting online users to classify images by answering a series of questions. Unfortunately, even this approach does not scale well enough to keep up with the increasing availability of galaxy images. We present a deep neural network model for galaxy morphology classification which exploits translational and rotational symmetry. It was developed in the context of the Galaxy Challenge, an international competition to build the best model for morphology classification based on annotated images from the Galaxy Zoo project. For images with high agreement among the Galaxy Zoo participants, our model is able to reproduce their consensus with near-perfect accuracy (> 99%) for most questions. Confident model predictions are highly accurate, which makes the model suitable for filtering large collections of images and forwarding challenging images to experts for manual annotation. This approach greatly reduces the experts' workload without affecting accuracy. The application of these algorithms to larger sets of training data will be critical for analysing results from future surveys such as the LSST.

Learning-based approaches to monocular motion capture have recently shown promising results by learning to regress in a data-driven manner. However, due to the challenges in data collection and network designs, it remains challenging for existing solutions to achieve real-time full-body capture while being accurate in world space. In this work, we contribute a sequential proxy-to-motion learning scheme together with a proxy dataset of 2D skeleton sequences and 3D rotational motions in world space. Such proxy data enables us to build a learning-based network with accurate full-body supervision while also mitigating the generalization issues. For more accurate and physically plausible predictions, a contact-aware neural motion descent module is proposed in our network so that it can be aware of foot-ground contact and motion misalignment with the proxy observations. Additionally, we share the body-hand context information in our network for more compatible wrist poses recovery with the full-body model. With the proposed learning-based solution, we demonstrate the first real-time monocular full-body capture system with plausible foot-ground contact in world space. More video results can be found at our project page: https://liuyebin.com/proxycap.

An accurate solar wind speed model is important for space weather predictions, catastrophic event warnings, and other issues concerning solar wind - magnetosphere interaction. In this work, we construct a model based on convolutional neural network (CNN) and Potential Field Source Surface (PFSS) magnetograms, considering a solar wind source surface of R_{rm SS}=2.5R_odot, aiming to predict the solar wind speed at the Lagrange 1 (L1) point of the Sun-Earth system. The input of our model consists of four Potential Field Source Surface (PFSS) magnetograms at R_{rm SS}, which are 7, 6, 5, and 4 days before the target epoch. Reduced magnetograms are used to promote the model's efficiency. We use the Global Oscillation Network Group (GONG) photospheric magnetograms and the potential field extrapolation model to generate PFSS magnetograms at the source surface. The model provides predictions of the continuous test dataset with an averaged correlation coefficient (CC) of 0.52 and a root mean square error (RMSE) of 80.8 km/s in an eight-fold validation training scheme with the time resolution of the data as small as one hour. The model also has the potential to forecast high speed streams of the solar wind, which can be quantified with a general threat score of 0.39.

This paper proposes a novel framework to predict traffic flows' bandwidth ahead of time. Modern network management systems share a common issue: the network situation evolves between the moment the decision is made and the moment when actions (countermeasures) are applied. This framework converts packets from real-life traffic into flows containing relevant features. Machine learning models, including Decision Tree, Random Forest, XGBoost, and Deep Neural Network, are trained on these data to predict the bandwidth at the next time instance for every flow. Predictions can be fed to the management system instead of current flows bandwidth in order to take decisions on a more accurate network state. Experiments were performed on 981,774 flows and 15 different time windows (from 0.03s to 4s). They show that the Random Forest is the best performing and most reliable model, with a predictive performance consistently better than relying on the current bandwidth (+19.73% in mean absolute error and +18.00% in root mean square error). Experimental results indicate that this framework can help network management systems to take more informed decisions using a predicted network state.

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance, but the vast chemical space and the limited availability of property labels make supervised learning challenging. Recently, unsupervised transformer-based language models pretrained on a large unlabelled corpus have produced state-of-the-art results in many downstream natural language processing tasks. Inspired by this development, we present molecular embeddings obtained by training an efficient transformer encoder model, MoLFormer, which uses rotary positional embeddings. This model employs a linear attention mechanism, coupled with highly distributed training, on SMILES sequences of 1.1 billion unlabelled molecules from the PubChem and ZINC datasets. We show that the learned molecular representation outperforms existing baselines, including supervised and self-supervised graph neural networks and language models, on several downstream tasks from ten benchmark datasets. They perform competitively on two others. Further analyses, specifically through the lens of attention, demonstrate that MoLFormer trained on chemical SMILES indeed learns the spatial relationships between atoms within a molecule. These results provide encouraging evidence that large-scale molecular language models can capture sufficient chemical and structural information to predict various distinct molecular properties, including quantum-chemical properties.

Modern detection transformers (DETRs) use a set of object queries to predict a list of bounding boxes, sort them by their classification confidence scores, and select the top-ranked predictions as the final detection results for the given input image. A highly performant object detector requires accurate ranking for the bounding box predictions. For DETR-based detectors, the top-ranked bounding boxes suffer from less accurate localization quality due to the misalignment between classification scores and localization accuracy, thus impeding the construction of high-quality detectors. In this work, we introduce a simple and highly performant DETR-based object detector by proposing a series of rank-oriented designs, combinedly called Rank-DETR. Our key contributions include: (i) a rank-oriented architecture design that can prompt positive predictions and suppress the negative ones to ensure lower false positive rates, as well as (ii) a rank-oriented loss function and matching cost design that prioritizes predictions of more accurate localization accuracy during ranking to boost the AP under high IoU thresholds. We apply our method to improve the recent SOTA methods (e.g., H-DETR and DINO-DETR) and report strong COCO object detection results when using different backbones such as ResNet-50, Swin-T, and Swin-L, demonstrating the effectiveness of our approach. Code is available at https://github.com/LeapLabTHU/Rank-DETR.

We present GazeGen, a user interaction system that generates visual content (images and videos) for locations indicated by the user's eye gaze. GazeGen allows intuitive manipulation of visual content by targeting regions of interest with gaze. Using advanced techniques in object detection and generative AI, GazeGen performs gaze-controlled image adding/deleting, repositioning, and surface material changes of image objects, and converts static images into videos. Central to GazeGen is the DFT Gaze (Distilled and Fine-Tuned Gaze) agent, an ultra-lightweight model with only 281K parameters, performing accurate real-time gaze predictions tailored to individual users' eyes on small edge devices. GazeGen is the first system to combine visual content generation with real-time gaze estimation, made possible exclusively by DFT Gaze. This real-time gaze estimation enables various visual content generation tasks, all controlled by the user's gaze. The input for DFT Gaze is the user's eye images, while the inputs for visual content generation are the user's view and the predicted gaze point from DFT Gaze. To achieve efficient gaze predictions, we derive the small model from a large model (10x larger) via novel knowledge distillation and personal adaptation techniques. We integrate knowledge distillation with a masked autoencoder, developing a compact yet powerful gaze estimation model. This model is further fine-tuned with Adapters, enabling highly accurate and personalized gaze predictions with minimal user input. DFT Gaze ensures low-latency and precise gaze tracking, supporting a wide range of gaze-driven tasks. We validate the performance of DFT Gaze on AEA and OpenEDS2020 benchmarks, demonstrating low angular gaze error and low latency on the edge device (Raspberry Pi 4). Furthermore, we describe applications of GazeGen, illustrating its versatility and effectiveness in various usage scenarios.

A Recurrent Neural Network (RNN) was used to perform video frame prediction of microbial growth for a population of two mutants of Pseudomonas aeruginosa. The RNN was trained on videos of 20 frames that were acquired using fluorescence microscopy and microfluidics. The network predicted the last 10 frames of each video, and the accuracy's of the predictions was assessed by comparing raw images, population curves, and the number and size of individual colonies. Overall, we found the predictions to be accurate using this approach. The implications this result has on designing autonomous experiments in microbiology, and the steps that can be taken to make the predictions even more accurate, are discussed.

Chaos and unpredictability are traditionally synonymous, yet large-scale machine learning methods recently have demonstrated a surprising ability to forecast chaotic systems well beyond typical predictability horizons. However, recent works disagree on whether specialized methods grounded in dynamical systems theory, such as reservoir computers or neural ordinary differential equations, outperform general-purpose large-scale learning methods such as transformers or recurrent neural networks. These prior studies perform comparisons on few individually-chosen chaotic systems, thereby precluding robust quantification of how statistical modeling choices and dynamical invariants of different chaotic systems jointly determine empirical predictability. Here, we perform the largest to-date comparative study of forecasting methods on the classical problem of forecasting chaos: we benchmark 24 state-of-the-art forecasting methods on a crowdsourced database of 135 low-dimensional systems with 17 forecast metrics. We find that large-scale, domain-agnostic forecasting methods consistently produce predictions that remain accurate up to two dozen Lyapunov times, thereby accessing a new long-horizon forecasting regime well beyond classical methods. We find that, in this regime, accuracy decorrelates with classical invariant measures of predictability like the Lyapunov exponent. However, in data-limited settings outside the long-horizon regime, we find that physics-based hybrid methods retain a comparative advantage due to their strong inductive biases.

Predicting the trajectories of road agents is essential for autonomous driving systems. The recent mainstream methods follow a static paradigm, which predicts the future trajectory by using a fixed duration of historical frames. These methods make the predictions independently even at adjacent time steps, which leads to potential instability and temporal inconsistency. As successive time steps have largely overlapping historical frames, their forecasting should have intrinsic correlation, such as overlapping predicted trajectories should be consistent, or be different but share the same motion goal depending on the road situation. Motivated by this, in this work, we introduce HPNet, a novel dynamic trajectory forecasting method. Aiming for stable and accurate trajectory forecasting, our method leverages not only historical frames including maps and agent states, but also historical predictions. Specifically, we newly design a Historical Prediction Attention module to automatically encode the dynamic relationship between successive predictions. Besides, it also extends the attention range beyond the currently visible window benefitting from the use of historical predictions. The proposed Historical Prediction Attention together with the Agent Attention and Mode Attention is further formulated as the Triple Factorized Attention module, serving as the core design of HPNet.Experiments on the Argoverse and INTERACTION datasets show that HPNet achieves state-of-the-art performance, and generates accurate and stable future trajectories. Our code are available at https://github.com/XiaolongTang23/HPNet.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

We explore the task of zero-shot semantic segmentation of 3D shapes by using large-scale off-the-shelf 2D image recognition models. Surprisingly, we find that modern zero-shot 2D object detectors are better suited for this task than contemporary text/image similarity predictors or even zero-shot 2D segmentation networks. Our key finding is that it is possible to extract accurate 3D segmentation maps from multi-view bounding box predictions by using the topological properties of the underlying surface. For this, we develop the Segmentation Assignment with Topological Reweighting (SATR) algorithm and evaluate it on ShapeNetPart and our proposed FAUST benchmarks. SATR achieves state-of-the-art performance and outperforms a baseline algorithm by 1.3% and 4% average mIoU on the FAUST coarse and fine-grained benchmarks, respectively, and by 5.2% average mIoU on the ShapeNetPart benchmark. Our source code and data will be publicly released. Project webpage: https://samir55.github.io/SATR/.

Weakly-supervised semantic segmentation aims to reduce labeling costs by training semantic segmentation models using weak supervision, such as image-level class labels. However, most approaches struggle to produce accurate localization maps and suffer from false predictions in class-related backgrounds (i.e., biased objects), such as detecting a railroad with the train class. Recent methods that remove biased objects require additional supervision for manually identifying biased objects for each problematic class and collecting their datasets by reviewing predictions, limiting their applicability to the real-world dataset with multiple labels and complex relationships for biasing. Following the first observation that biased features can be separated and eliminated by matching biased objects with backgrounds in the same dataset, we propose a fully-automatic/model-agnostic biased removal framework called MARS (Model-Agnostic biased object Removal without additional Supervision), which utilizes semantically consistent features of an unsupervised technique to eliminate biased objects in pseudo labels. Surprisingly, we show that MARS achieves new state-of-the-art results on two popular benchmarks, PASCAL VOC 2012 (val: 77.7%, test: 77.2%) and MS COCO 2014 (val: 49.4%), by consistently improving the performance of various WSSS models by at least 30% without additional supervision.

Recent research has shown that rationales, or step-by-step chains of thought, can be used to improve performance in multi-step reasoning tasks. We reconsider rationale-augmented prompting for few-shot in-context learning, where (input -> output) prompts are expanded to (input, rationale -> output) prompts. For rationale-augmented prompting we demonstrate how existing approaches, which rely on manual prompt engineering, are subject to sub-optimal rationales that may harm performance. To mitigate this brittleness, we propose a unified framework of rationale-augmented ensembles, where we identify rationale sampling in the output space as the key component to robustly improve performance. This framework is general and can easily be extended to common natural language processing tasks, even those that do not traditionally leverage intermediate steps, such as question answering, word sense disambiguation, and sentiment analysis. We demonstrate that rationale-augmented ensembles achieve more accurate and interpretable results than existing prompting approaches--including standard prompting without rationales and rationale-based chain-of-thought prompting--while simultaneously improving interpretability of model predictions through the associated rationales.

Image matting is a fundamental computer vision problem and has many applications. Previous algorithms have poor performance when an image has similar foreground and background colors or complicated textures. The main reasons are prior methods 1) only use low-level features and 2) lack high-level context. In this paper, we propose a novel deep learning based algorithm that can tackle both these problems. Our deep model has two parts. The first part is a deep convolutional encoder-decoder network that takes an image and the corresponding trimap as inputs and predict the alpha matte of the image. The second part is a small convolutional network that refines the alpha matte predictions of the first network to have more accurate alpha values and sharper edges. In addition, we also create a large-scale image matting dataset including 49300 training images and 1000 testing images. We evaluate our algorithm on the image matting benchmark, our testing set, and a wide variety of real images. Experimental results clearly demonstrate the superiority of our algorithm over previous methods.

In this study, we address the challenge of 3D scene structure recovery from monocular depth estimation. While traditional depth estimation methods leverage labeled datasets to directly predict absolute depth, recent advancements advocate for mix-dataset training, enhancing generalization across diverse scenes. However, such mixed dataset training yields depth predictions only up to an unknown scale and shift, hindering accurate 3D reconstructions. Existing solutions necessitate extra 3D datasets or geometry-complete depth annotations, constraints that limit their versatility. In this paper, we propose a learning framework that trains models to predict geometry-preserving depth without requiring extra data or annotations. To produce realistic 3D structures, we render novel views of the reconstructed scenes and design loss functions to promote depth estimation consistency across different views. Comprehensive experiments underscore our framework's superior generalization capabilities, surpassing existing state-of-the-art methods on several benchmark datasets without leveraging extra training information. Moreover, our innovative loss functions empower the model to autonomously recover domain-specific scale-and-shift coefficients using solely unlabeled images.

Generalized zero-shot learning (GZSL) is the problem of learning a classifier where some classes have samples and others are learned from side information, like semantic attributes or text description, in a zero-shot learning fashion (ZSL). Training a single model that operates in these two regimes simultaneously is challenging. Here we describe a probabilistic approach that breaks the model into three modular components, and then combines them in a consistent way. Specifically, our model consists of three classifiers: A "gating" model that makes soft decisions if a sample is from a "seen" class, and two experts: a ZSL expert, and an expert model for seen classes. We address two main difficulties in this approach: How to provide an accurate estimate of the gating probability without any training samples for unseen classes; and how to use expert predictions when it observes samples outside of its domain. The key insight to our approach is to pass information between the three models to improve each one's accuracy, while maintaining the modular structure. We test our approach, adaptive confidence smoothing (COSMO), on four standard GZSL benchmark datasets and find that it largely outperforms state-of-the-art GZSL models. COSMO is also the first model that closes the gap and surpasses the performance of generative models for GZSL, even-though it is a light-weight model that is much easier to train and tune. Notably, COSMO offers a new view for developing zero-shot models. Thanks to COSMO's modular structure, instead of trying to perform well both on seen and on unseen classes, models can focus on accurate classification of unseen classes, and later consider seen class models.

Recent advancements in Large Vision-Language Models (LVLMs) have demonstrated significant progress in tackling complex multimodal tasks. Among these cutting-edge developments, Google's Bard stands out for its remarkable multimodal capabilities, promoting comprehensive comprehension and reasoning across various domains. This work presents an early and holistic evaluation of LVLMs' multimodal abilities, with a particular focus on Bard, by proposing a lightweight variant of LVLM-eHub, named Tiny LVLM-eHub. In comparison to the vanilla version, Tiny LVLM-eHub possesses several appealing properties. Firstly, it provides a systematic assessment of six categories of multimodal capabilities, including visual perception, visual knowledge acquisition, visual reasoning, visual commonsense, object hallucination, and embodied intelligence, through quantitative evaluation of 42 standard text-related visual benchmarks. Secondly, it conducts an in-depth analysis of LVLMs' predictions using the ChatGPT Ensemble Evaluation (CEE), which leads to a robust and accurate evaluation and exhibits improved alignment with human evaluation compared to the word matching approach. Thirdly, it comprises a mere 2.1K image-text pairs, facilitating ease of use for practitioners to evaluate their own offline LVLMs. Through extensive experimental analysis, this study demonstrates that Bard outperforms previous LVLMs in most multimodal capabilities except object hallucination, to which Bard is still susceptible. Tiny LVLM-eHub serves as a baseline evaluation for various LVLMs and encourages innovative strategies aimed at advancing multimodal techniques. Our project is publicly available at https://github.com/OpenGVLab/Multi-Modality-Arena.

Assessing the novelty of patent claims is a critical yet challenging task traditionally performed by patent examiners. While advancements in NLP have enabled progress in various patent-related tasks, novelty assessment remains unexplored. This paper introduces a novel challenge by evaluating the ability of large language models (LLMs) to assess patent novelty by comparing claims with cited prior art documents, following the process similar to that of patent examiners done. We present the first dataset specifically designed for novelty evaluation, derived from real patent examination cases, and analyze the capabilities of LLMs to address this task. Our study reveals that while classification models struggle to effectively assess novelty, generative models make predictions with a reasonable level of accuracy, and their explanations are accurate enough to understand the relationship between the target patent and prior art. These findings demonstrate the potential of LLMs to assist in patent evaluation, reducing the workload for both examiners and applicants. Our contributions highlight the limitations of current models and provide a foundation for improving AI-driven patent analysis through advanced models and refined datasets.

Although Neural Radiance Fields (NeRFs) have markedly improved novel view synthesis, accurate uncertainty quantification in their image predictions remains an open problem. The prevailing methods for estimating uncertainty, including the state-of-the-art Density-aware NeRF Ensembles (DANE) [29], quantify uncertainty without calibration. This frequently leads to over- or under-confidence in image predictions, which can undermine their real-world applications. In this paper, we propose a method which, for the first time, achieves calibrated uncertainties for NeRFs. To accomplish this, we overcome a significant challenge in adapting existing calibration techniques to NeRFs: a need to hold out ground truth images from the target scene, reducing the number of images left to train the NeRF. This issue is particularly problematic in sparse-view settings, where we can operate with as few as three images. To address this, we introduce the concept of a meta-calibrator that performs uncertainty calibration for NeRFs with a single forward pass without the need for holding out any images from the target scene. Our meta-calibrator is a neural network that takes as input the NeRF images and uncalibrated uncertainty maps and outputs a scene-specific calibration curve that corrects the NeRF's uncalibrated uncertainties. We show that the meta-calibrator can generalize on unseen scenes and achieves well-calibrated and state-of-the-art uncertainty for NeRFs, significantly beating DANE and other approaches. This opens opportunities to improve applications that rely on accurate NeRF uncertainty estimates such as next-best view planning and potentially more trustworthy image reconstruction for medical diagnosis. The code is available at https://niki-amini-naieni.github.io/instantcalibration.github.io/.

Code completion aims to help improve developers' productivity by suggesting the next code tokens from a given context. Various approaches have been proposed to incorporate abstract syntax tree (AST) information for model training, ensuring that code completion is aware of the syntax of the programming languages. However, existing syntax-aware code completion approaches are not on-the-fly, as we found that for every two-thirds of characters that developers type, AST fails to be extracted because it requires the syntactically correct source code, limiting its practicality in real-world scenarios. On the other hand, existing on-the-fly code completion does not consider syntactic information yet. In this paper, we propose PyCoder to leverage token types, a kind of lightweight syntactic information, which is readily available and aligns with the natural order of source code. Our PyCoder is trained in a multi-task training manner so that by learning the supporting task of predicting token types during the training phase, the models achieve better performance on predicting tokens and lines of code without the need for token types in the inference phase. Comprehensive experiments show that PyCoder achieves the first rank on the CodeXGLUE leaderboard with an accuracy of 77.12% for the token-level predictions, which is 0.43%-24.25% more accurate than baselines. In addition, PyCoder achieves an exact match of 43.37% for the line-level predictions, which is 3.63%-84.73% more accurate than baselines. These results lead us to conclude that token type information (an alternative to syntactic information) that is rarely used in the past can greatly improve the performance of code completion approaches, without requiring the syntactically correct source code like AST-based approaches do. Our PyCoder is publicly available on HuggingFace.

Predicting clinical outcomes from preclinical data is essential for identifying safe and effective drug combinations. Current models rely on structural or target-based features to identify high-efficacy, low-toxicity drug combinations. However, these approaches fail to incorporate the multimodal data necessary for accurate, clinically-relevant predictions. Here, we introduce MADRIGAL, a multimodal AI model that learns from structural, pathway, cell viability, and transcriptomic data to predict drug combination effects across 953 clinical outcomes and 21842 compounds, including combinations of approved drugs and novel compounds in development. MADRIGAL uses a transformer bottleneck module to unify preclinical drug data modalities while handling missing data during training and inference--a major challenge in multimodal learning. It outperforms single-modality methods and state-of-the-art models in predicting adverse drug interactions. MADRIGAL performs virtual screening of anticancer drug combinations and supports polypharmacy management for type II diabetes and metabolic dysfunction-associated steatohepatitis (MASH). It identifies transporter-mediated drug interactions. MADRIGAL predicts resmetirom, the first and only FDA-approved drug for MASH, among therapies with the most favorable safety profile. It supports personalized cancer therapy by integrating genomic profiles from cancer patients. Using primary acute myeloid leukemia samples and patient-derived xenograft models, it predicts the efficacy of personalized drug combinations. Integrating MADRIGAL with a large language model allows users to describe clinical outcomes in natural language, improving safety assessment by identifying potential adverse interactions and toxicity risks. MADRIGAL provides a multimodal approach for designing combination therapies with improved predictive accuracy and clinical relevance.

We introduce a novel neural network, SkyReconNet, which combines the expanded receptive fields of dilated convolutional layers along with standard convolutions, to capture both the global and local features for reconstructing the missing information in an image. We implement our network to inpaint the masked regions in a full-sky Cosmic Microwave Background (CMB) map. Inpainting CMB maps is a particularly formidable challenge when dealing with extensive and irregular masks, such as galactic masks which can obscure substantial fractions of the sky. The hybrid design of SkyReconNet leverages the strengths of standard and dilated convolutions to accurately predict CMB fluctuations in the masked regions, by effectively utilizing the information from surrounding unmasked areas. During training, the network optimizes its weights by minimizing a composite loss function that combines the Structural Similarity Index Measure (SSIM) and mean squared error (MSE). SSIM preserves the essential structural features of the CMB, ensuring an accurate and coherent reconstruction of the missing CMB fluctuations, while MSE minimizes the pixel-wise deviations, enhancing the overall accuracy of the predictions. The predicted CMB maps and their corresponding angular power spectra align closely with the targets, achieving the performance limited only by the fundamental uncertainty of cosmic variance. The network's generic architecture enables application to other physics-based challenges involving data with missing or defective pixels, systematic artefacts etc. Our results demonstrate its effectiveness in addressing the challenges posed by large irregular masks, offering a significant inpainting tool not only for CMB analyses but also for image-based experiments across disciplines where such data imperfections are prevalent.

The imperative need to scale computation across numerous nodes highlights the significance of efficient parallel computing, particularly in the realm of Message Passing Interface (MPI) integration. The challenging parallel programming task of generating MPI-based parallel programs has remained unexplored. This study first investigates the performance of state-of-the-art language models in generating MPI-based parallel programs. Findings reveal that widely used models such as GPT-3.5 and PolyCoder (specialized multi-lingual code models) exhibit notable performance degradation, when generating MPI-based programs compared to general-purpose programs. In contrast, domain-specific models such as MonoCoder, which are pretrained on MPI-related programming languages of C and C++, outperform larger models. Subsequently, we introduce a dedicated downstream task of MPI-based program generation by fine-tuning MonoCoder on HPCorpusMPI. We call the resulting model as MPIrigen. We propose an innovative preprocessing for completion only after observing the whole code, thus enabling better completion with a wider context. Comparative analysis against GPT-3.5 zero-shot performance, using a novel HPC-oriented evaluation method, demonstrates that MPIrigen excels in generating accurate MPI functions up to 0.8 accuracy in location and function predictions, and with more than 0.9 accuracy for argument predictions. The success of this tailored solution underscores the importance of domain-specific fine-tuning in optimizing language models for parallel computing code generation, paving the way for a new generation of automatic parallelization tools. The sources of this work are available at our GitHub MPIrigen repository: https://github.com/Scientific-Computing-Lab-NRCN/MPI-rigen

We propose a method to estimate the mechanical parameters of fabrics using a casual capture setup with a depth camera. Our approach enables to create mechanically-correct digital representations of real-world textile materials, which is a fundamental step for many interactive design and engineering applications. As opposed to existing capture methods, which typically require expensive setups, video sequences, or manual intervention, our solution can capture at scale, is agnostic to the optical appearance of the textile, and facilitates fabric arrangement by non-expert operators. To this end, we propose a sim-to-real strategy to train a learning-based framework that can take as input one or multiple images and outputs a full set of mechanical parameters. Thanks to carefully designed data augmentation and transfer learning protocols, our solution generalizes to real images despite being trained only on synthetic data, hence successfully closing the sim-to-real loop.Key in our work is to demonstrate that evaluating the regression accuracy based on the similarity at parameter space leads to an inaccurate distances that do not match the human perception. To overcome this, we propose a novel metric for fabric drape similarity that operates on the image domain instead on the parameter space, allowing us to evaluate our estimation within the context of a similarity rank. We show that out metric correlates with human judgments about the perception of drape similarity, and that our model predictions produce perceptually accurate results compared to the ground truth parameters.

FourCastNet, short for Fourier Forecasting Neural Network, is a global data-driven weather forecasting model that provides accurate short to medium-range global predictions at 0.25^{circ} resolution. FourCastNet accurately forecasts high-resolution, fast-timescale variables such as the surface wind speed, precipitation, and atmospheric water vapor. It has important implications for planning wind energy resources, predicting extreme weather events such as tropical cyclones, extra-tropical cyclones, and atmospheric rivers. FourCastNet matches the forecasting accuracy of the ECMWF Integrated Forecasting System (IFS), a state-of-the-art Numerical Weather Prediction (NWP) model, at short lead times for large-scale variables, while outperforming IFS for variables with complex fine-scale structure, including precipitation. FourCastNet generates a week-long forecast in less than 2 seconds, orders of magnitude faster than IFS. The speed of FourCastNet enables the creation of rapid and inexpensive large-ensemble forecasts with thousands of ensemble-members for improving probabilistic forecasting. We discuss how data-driven deep learning models such as FourCastNet are a valuable addition to the meteorology toolkit to aid and augment NWP models.

Large language models (LLMs) often generate inaccurate or fabricated information and generally fail to indicate their confidence, which limits their broader applications. Previous work elicits confidence from LLMs by direct or self-consistency prompting, or constructing specific datasets for supervised finetuning. The prompting-based approaches have inferior performance, and the training-based approaches are limited to binary or inaccurate group-level confidence estimates. In this work, we present the advanced SaySelf, a training framework that teaches LLMs to express more accurate fine-grained confidence estimates. In addition, beyond the confidence scores, SaySelf initiates the process of directing LLMs to produce self-reflective rationales that clearly identify gaps in their parametric knowledge and explain their uncertainty. This is achieved by using an LLM to automatically summarize the uncertainties in specific knowledge via natural language. The summarization is based on the analysis of the inconsistency in multiple sampled reasoning chains, and the resulting data is utilized for supervised fine-tuning. Moreover, we utilize reinforcement learning with a meticulously crafted reward function to calibrate the confidence estimates, motivating LLMs to deliver accurate, high-confidence predictions and to penalize overconfidence in erroneous outputs. Experimental results in both in-distribution and out-of-distribution datasets demonstrate the effectiveness of SaySelf in reducing the confidence calibration error and maintaining the task performance. We show that the generated self-reflective rationales are reasonable and can further contribute to the calibration. The code is made public at https://github.com/xu1868/SaySelf.

Leveraging the visual priors of pre-trained text-to-image diffusion models offers a promising solution to enhance zero-shot generalization in dense prediction tasks. However, existing methods often uncritically use the original diffusion formulation, which may not be optimal due to the fundamental differences between dense prediction and image generation. In this paper, we provide a systemic analysis of the diffusion formulation for the dense prediction, focusing on both quality and efficiency. And we find that the original parameterization type for image generation, which learns to predict noise, is harmful for dense prediction; the multi-step noising/denoising diffusion process is also unnecessary and challenging to optimize. Based on these insights, we introduce Lotus, a diffusion-based visual foundation model with a simple yet effective adaptation protocol for dense prediction. Specifically, Lotus is trained to directly predict annotations instead of noise, thereby avoiding harmful variance. We also reformulate the diffusion process into a single-step procedure, simplifying optimization and significantly boosting inference speed. Additionally, we introduce a novel tuning strategy called detail preserver, which achieves more accurate and fine-grained predictions. Without scaling up the training data or model capacity, Lotus achieves SoTA performance in zero-shot depth and normal estimation across various datasets. It also significantly enhances efficiency, being hundreds of times faster than most existing diffusion-based methods.

We present AstroCLIP, a strategy to facilitate the construction of astronomical foundation models that bridge the gap between diverse observational modalities. We demonstrate that a cross-modal contrastive learning approach between images and optical spectra of galaxies yields highly informative embeddings of both modalities. In particular, we apply our method on multi-band images and optical spectra from the Dark Energy Spectroscopic Instrument (DESI), and show that: (1) these embeddings are well-aligned between modalities and can be used for accurate cross-modal searches, and (2) these embeddings encode valuable physical information about the galaxies -- in particular redshift and stellar mass -- that can be used to achieve competitive zero- and few- shot predictions without further finetuning. Additionally, in the process of developing our approach, we also construct a novel, transformer-based model and pretraining approach for processing galaxy spectra.

Based on the WASSA 2022 Shared Task on Empathy Detection and Emotion Classification, we predict the level of empathic concern and personal distress displayed in essays. For the first stage of this project we implemented a Feed-Forward Neural Network using sentence-level embeddings as features. We experimented with four different embedding models for generating the inputs to the neural network. The subsequent stage builds upon the previous work and we have implemented three types of revisions. The first revision focuses on the enhancements to the model architecture and the training approach. The second revision focuses on handling class imbalance using stratified data sampling. The third revision focuses on leveraging lexical resources, where we apply four different resources to enrich the features associated with the dataset. During the final stage of this project, we have created the final end-to-end system for the primary task using an ensemble of models to revise primary task performance. Additionally, as part of the final stage, these approaches have been adapted to the WASSA 2023 Shared Task on Empathy Emotion and Personality Detection in Interactions, in which the empathic concern, emotion polarity, and emotion intensity in dyadic text conversations are predicted.

Long non-coding RNAs (lncRNAs) serve as crucial regulators in numerous biological processes. Although they share sequence similarities with messenger RNAs (mRNAs), lncRNAs perform entirely different roles, providing new avenues for biological research. The emergence of next-generation sequencing technologies has greatly advanced the detection and identification of lncRNA transcripts and deep learning-based approaches have been introduced to classify long non-coding RNAs (lncRNAs). These advanced methods have significantly enhanced the efficiency of identifying lncRNAs. However, many of these methods are devoid of robustness and accuracy due to the extended length of the sequences involved. To tackle this issue, we have introduced a novel pre-trained bidirectional encoder representation called LoRA-BERT. LoRA-BERT is designed to capture the importance of nucleotide-level information during sequence classification, leading to more robust and satisfactory outcomes. In a comprehensive comparison with commonly used sequence prediction tools, we have demonstrated that LoRA-BERT outperforms them in terms of accuracy and efficiency. Our results indicate that, when utilizing the transformer model, LoRA-BERT achieves state-of-the-art performance in predicting both lncRNAs and mRNAs for human and mouse species. Through the utilization of LoRA-BERT, we acquire valuable insights into the traits of lncRNAs and mRNAs, offering the potential to aid in the comprehension and detection of diseases linked to lncRNAs in humans.

Accurate prediction of pedestrians' future motions is critical for intelligent driving systems. Developing models for this task requires rich datasets containing diverse sets of samples. However, the existing naturalistic trajectory prediction datasets are generally imbalanced in favor of simpler samples and lack challenging scenarios. Such a long-tail effect causes prediction models to underperform on the tail portion of the data distribution containing safety-critical scenarios. Previous methods tackle the long-tail problem using methods such as contrastive learning and class-conditioned hypernetworks. These approaches, however, are not modular and cannot be applied to many machine learning architectures. In this work, we propose a modular model-agnostic framework for trajectory prediction that leverages a specialized mixture of experts. In our approach, each expert is trained with a specialized skill with respect to a particular part of the data. To produce predictions, we utilise a router network that selects the best expert by generating relative confidence scores. We conduct experimentation on common pedestrian trajectory prediction datasets and show that besides achieving state-of-the-art performance, our method significantly performs better on long-tail scenarios. We further conduct ablation studies to highlight the contribution of different proposed components.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

Accurate prediction of drug-target interactions is critical for advancing drug discovery. By reducing time and cost, machine learning and deep learning can accelerate this discovery process. Our approach utilises the powerful Barlow Twins architecture for feature-extraction while considering the structure of the target protein, achieving state-of-the-art predictive performance against multiple established benchmarks. The use of gradient boosting machine as the underlying predictor ensures fast and efficient predictions without the need for large computational resources. In addition, we further benchmarked new baselines against existing methods. Together, these innovations improve the efficiency and effectiveness of drug-target interaction predictions, providing robust tools for accelerating drug development and deepening the understanding of molecular interactions.

In task-oriented dialogue, a system often needs to follow a sequence of actions, called a workflow, that complies with a set of guidelines in order to complete a task. In this paper, we propose the novel problem of multi-step workflow action prediction, in which the system predicts multiple future workflow actions. Accurate prediction of multiple steps allows for multi-turn automation, which can free up time to focus on more complex tasks. We propose three modeling approaches that are simple to implement yet lead to more action automation: 1) fine-tuning on a training dataset, 2) few-shot in-context learning leveraging retrieval and large language model prompting, and 3) zero-shot graph traversal, which aggregates historical action sequences into a graph for prediction. We show that multi-step action prediction produces features that improve accuracy on downstream dialogue tasks like predicting task success, and can increase automation of steps by 20% without requiring as much feedback from a human overseeing the system.

Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities. While wet experiments remain the most reliable method, they are time-consuming and resource-intensive, resulting in limited data availability that poses challenges for deep learning approaches. Existing methods have primarily focused on developing techniques based on the available DTA data, without adequately addressing the data scarcity issue. To overcome this challenge, we present the SSM-DTA framework, which incorporates three simple yet highly effective strategies: (1) A multi-task training approach that combines DTA prediction with masked language modeling (MLM) using paired drug-target data. (2) A semi-supervised training method that leverages large-scale unpaired molecules and proteins to enhance drug and target representations. This approach differs from previous methods that only employed molecules or proteins in pre-training. (3) The integration of a lightweight cross-attention module to improve the interaction between drugs and targets, further enhancing prediction accuracy. Through extensive experiments on benchmark datasets such as BindingDB, DAVIS, and KIBA, we demonstrate the superior performance of our framework. Additionally, we conduct case studies on specific drug-target binding activities, virtual screening experiments, drug feature visualizations, and real-world applications, all of which showcase the significant potential of our work. In conclusion, our proposed SSM-DTA framework addresses the data limitation challenge in DTA prediction and yields promising results, paving the way for more efficient and accurate drug discovery processes. Our code is available at https://github.com/QizhiPei/SSM-DTA{Github}.

Accurate prediction of future prices of stocks is a difficult task to perform. Even more challenging is to design an optimized portfolio of stocks with the identification of proper weights of allocation to achieve the optimized values of return and risk. We present optimized portfolios based on the seven sectors of the Indian economy. The past prices of the stocks are extracted from the web from January 1, 2016, to December 31, 2020. Optimum portfolios are designed on the selected seven sectors. An LSTM regression model is also designed for predicting future stock prices. Five months after the construction of the portfolios, i.e., on June 1, 2021, the actual and predicted returns and risks of each portfolio are computed. The predicted and the actual returns indicate the very high accuracy of the LSTM model.

Accurate prediction of future prices of stocks is a difficult task to perform. Even more challenging is to design an optimized portfolio with weights allocated to the stocks in a way that optimizes its return and the risk. This paper presents a systematic approach towards building two types of portfolios, optimum risk, and eigen, for four critical economic sectors of India. The prices of the stocks are extracted from the web from Jan 1, 2016, to Dec 31, 2020. Sector-wise portfolios are built based on their ten most significant stocks. An LSTM model is also designed for predicting future stock prices. Six months after the construction of the portfolios, i.e., on Jul 1, 2021, the actual returns and the LSTM-predicted returns for the portfolios are computed. A comparison of the predicted and the actual returns indicate a high accuracy level of the LSTM model.

Accurate prediction of suitable discourse connectives (however, furthermore, etc.) is a key component of any system aimed at building coherent and fluent discourses from shorter sentences and passages. As an example, a dialog system might assemble a long and informative answer by sampling passages extracted from different documents retrieved from the Web. We formulate the task of discourse connective prediction and release a dataset of 2.9M sentence pairs separated by discourse connectives for this task. Then, we evaluate the hardness of the task for human raters, apply a recently proposed decomposable attention (DA) model to this task and observe that the automatic predictor has a higher F1 than human raters (32 vs. 30). Nevertheless, under specific conditions the raters still outperform the DA model, suggesting that there is headroom for future improvements.

Building predictive models for robust and accurate prediction of stock prices and stock price movement is a challenging research problem to solve. The well-known efficient market hypothesis believes in the impossibility of accurate prediction of future stock prices in an efficient stock market as the stock prices are assumed to be purely stochastic. However, numerous works proposed by researchers have demonstrated that it is possible to predict future stock prices with a high level of precision using sophisticated algorithms, model architectures, and the selection of appropriate variables in the models. This chapter proposes a collection of predictive regression models built on deep learning architecture for robust and precise prediction of the future prices of a stock listed in the diversified sectors in the National Stock Exchange (NSE) of India. The Metastock tool is used to download the historical stock prices over a period of two years (2013- 2014) at 5 minutes intervals. While the records for the first year are used to train the models, the testing is carried out using the remaining records. The design approaches of all the models and their performance results are presented in detail. The models are also compared based on their execution time and accuracy of prediction.

Accurately predicting conversions in advertisements is generally a challenging task, because such conversions do not occur frequently. In this paper, we propose a new framework to support creating high-performing ad creatives, including the accurate prediction of ad creative text conversions before delivering to the consumer. The proposed framework includes three key ideas: multi-task learning, conditional attention, and attention highlighting. Multi-task learning is an idea for improving the prediction accuracy of conversion, which predicts clicks and conversions simultaneously, to solve the difficulty of data imbalance. Furthermore, conditional attention focuses attention of each ad creative with the consideration of its genre and target gender, thus improving conversion prediction accuracy. Attention highlighting visualizes important words and/or phrases based on conditional attention. We evaluated the proposed framework with actual delivery history data (14,000 creatives displayed more than a certain number of times from Gunosy Inc.), and confirmed that these ideas improve the prediction performance of conversions, and visualize noteworthy words according to the creatives' attributes.

Accurate prediction of knee osteoarthritis (KOA) progression from structural MRI has a potential to enhance disease understanding and support clinical trials. Prior art focused on manually designed imaging biomarkers, which may not fully exploit all disease-related information present in MRI scan. In contrast, our method learns relevant representations from raw data end-to-end using Deep Learning, and uses them for progression prediction. The method employs a 2D CNN to process the data slice-wise and aggregate the extracted features using a Transformer. Evaluated on a large cohort (n=4,866), the proposed method outperforms conventional 2D and 3D CNN-based models and achieves average precision of 0.58pm0.03 and ROC AUC of 0.78pm0.01. This paper sets a baseline on end-to-end KOA progression prediction from structural MRI. Our code is publicly available at https://github.com/MIPT-Oulu/OAProgressionMR.

Measuring soil health indicators is an important and challenging task that affects farmers' decisions on timing, placement, and quantity of fertilizers applied in the farms. Most existing methods to measure soil health indicators (SHIs) are in-lab wet chemistry or spectroscopy-based methods, which require significant human input and effort, time-consuming, costly, and are low-throughput in nature. To address this challenge, we develop an artificial intelligence (AI)-driven near real-time unmanned aerial vehicle (UAV)-based multispectral sensing (UMS) solution to estimate total nitrogen (TN) of the soil, an important macro-nutrient or SHI that directly affects the crop health. Accurate prediction of soil TN can significantly increase crop yield through informed decision making on the timing of seed planting, and fertilizer quantity and timing. We train two machine learning models including multi-layer perceptron and support vector machine to predict the soil nitrogen using a suite of data classes including multispectral characteristics of the soil and crops in red, near-infrared, and green spectral bands, computed vegetation indices, and environmental variables including air temperature and relative humidity. To generate the ground-truth data or the training data for the machine learning models, we measure the total nitrogen of the soil samples (collected from a farm) using laser-induced breakdown spectroscopy (LIBS).

Predicting program behavior without execution is an essential and challenging task in software engineering. Traditional models often struggle to capture dynamic dependencies and interactions within code. This paper introduces a novel machine learning-based framework called CodeFlowrepresents, which predicts code coverage and detects runtime errors through Dynamic Dependencies Learning. Utilizing control flow graphs (CFGs), CodeFlowrepresents all possible execution paths and the relationships between different statements, offering a comprehensive understanding of program behavior. It constructs CFGs to depict execution paths and learns vector representations for CFG nodes, capturing static control-flow dependencies. Additionally, it learns dynamic dependencies through execution traces, which reflect the impacts among statements during execution. This approach enables accurate prediction of code coverage and identification of runtime errors. Empirical evaluations show significant improvements in code coverage prediction accuracy and effective localization of runtime errors, surpassing current models.

Realistic simulation of dynamic scenes requires accurately capturing diverse material properties and modeling complex object interactions grounded in physical principles. However, existing methods are constrained to basic material types with limited predictable parameters, making them insufficient to represent the complexity of real-world materials. We introduce a novel approach that leverages multi-modal foundation models and video diffusion to achieve enhanced 4D dynamic scene simulation. Our method utilizes multi-modal models to identify material types and initialize material parameters through image queries, while simultaneously inferring 3D Gaussian splats for detailed scene representation. We further refine these material parameters using video diffusion with a differentiable Material Point Method (MPM) and optical flow guidance rather than render loss or Score Distillation Sampling (SDS) loss. This integrated framework enables accurate prediction and realistic simulation of dynamic interactions in real-world scenarios, advancing both accuracy and flexibility in physics-based simulations.

Designing efficient and robust algorithms for accurate prediction of stock market prices is one of the most exciting challenges in the field of time series analysis and forecasting. With the exponential rate of development and evolution of sophisticated algorithms and with the availability of fast computing platforms, it has now become possible to effectively and efficiently extract, store, process and analyze high volume of stock market data with diversity in its contents. Availability of complex algorithms which can execute very fast on parallel architecture over the cloud has made it possible to achieve higher accuracy in forecasting results while reducing the time required for computation. In this paper, we use the time series data of the healthcare sector of India for the period January 2010 till December 2016. We first demonstrate a decomposition approach of the time series and then illustrate how the decomposition results provide us with useful insights into the behavior and properties exhibited by the time series. Further, based on the structural analysis of the time series, we propose six different methods of forecasting for predicting the time series index of the healthcare sector. Extensive results are provided on the performance of the forecasting methods to demonstrate their effectiveness.

In this thesis, we introduce Greenformers, a collection of model efficiency methods to improve the model efficiency of the recently renowned transformer models with a low-rank approximation approach. The development trend of deep learning models tends to results in a more complex and larger model. Although it leads to a better and more accurate prediction, the resulting model becomes even more costly, as it requires weeks of training with a huge amount of GPU resources. Particularly, the size and computational cost of transformer-based models have increased tremendously since its first debut in 2017 from ~100 million parameters up to ~1.6 trillion parameters in early 2021. This computationally hungry model also incurs a substantial cost to the environment and even reaches an alarming level of carbon footprint. Some of these models are so massive that it is even impossible to run the model without a GPU cluster. Greenformers improve the model efficiency of transformer models by applying low-rank approximation approaches. Specifically, we propose a low-rank factorization approach to improve the efficiency of the transformer model called Low-Rank Transformer. We further compare our model with an existing low-rank factorization approach called Linformer. Based on our analysis, the Low-Rank Transformer model is suitable for improving both the time and memory efficiency in processing short-sequence (<= 512) input data, while the Linformer model is suitable for improving the efficiency in processing long-sequence input data (>= 512). We also show that Low-Rank Transformer is more suitable for on-device deployment, as it significantly reduces the model size. Additionally, we estimate that applying LRT to the existing BERT-base model can significantly reduce the computational, economical, and environmental costs for developing such models by more than 30% of its original costs.

Nonlinear elastic properties of polymers and polymeric composites are essential for accurate prediction of their response to dynamic loads, which is crucial in a wide range of applications. These properties can be affected by strain rate, temperature, and pressure. The temperature susceptibility of nonlinear elastic moduli of polymers remains poorly understood. We have recently observed a significant frequency dependence of the nonlinear elastic (Murnaghan) moduli of polystyrene. In this paper we expand this analysis by the temperature dependence. The measurement methodology was based on the acousto-elastic effect, and involved analysis of the dependencies of velocities of longitudinal and shear single-frequency ultrasonic waves in the sample on the applied static pressure. Measurements were performed at different temperatures in the range of 25-65 {\deg}C and at different frequencies in the range of 0.75-3 MHz. The temperature susceptibility of the nonlinear moduli l and m was found to be two orders of magnitude larger than that of linear moduli lambda and mu. At the same time, the observed variations of n modulus with temperature were low and within the measurement tolerance. The observed tendencies can be explained by different influence of pressure on relaxation processes in the material at different temperatures.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

This research introduces an enhanced version of the multi-objective speech assessment model--MOSA-Net+, by leveraging the acoustic features from Whisper, a large-scaled weakly supervised model. We first investigate the effectiveness of Whisper in deploying a more robust speech assessment model. After that, we explore combining representations from Whisper and SSL models. The experimental results reveal that Whisper's embedding features can contribute to more accurate prediction performance. Moreover, combining the embedding features from Whisper and SSL models only leads to marginal improvement. As compared to intrusive methods, MOSA-Net, and other SSL-based speech assessment models, MOSA-Net+ yields notable improvements in estimating subjective quality and intelligibility scores across all evaluation metrics in Taiwan Mandarin Hearing In Noise test - Quality & Intelligibility (TMHINT-QI) dataset. To further validate its robustness, MOSA-Net+ was tested in the noisy-and-enhanced track of the VoiceMOS Challenge 2023, where it obtained the top-ranked performance among nine systems.

Introduction: The paper addresses the challenging problem of predicting the short-term realized volatility of the Bitcoin price using order flow information. The inherent stochastic nature and anti-persistence of price pose difficulties in accurate prediction. Methods: To address this, we propose a method that transforms order flow data over a fixed time interval (snapshots) into images. The order flow includes trade sizes, trade directions, and limit order book, and is mapped into image colour channels. These images are then used to train both a simple 3-layer Convolutional Neural Network (CNN) and more advanced ResNet-18 and ConvMixer, with additionally supplementing them with hand-crafted features. The models are evaluated against classical GARCH, Multilayer Perceptron trained on raw data, and a naive guess method that considers current volatility as a prediction. Results: The experiments are conducted using price data from January 2021 and evaluate model performance in terms of root mean square error (RMSPE). The results show that our order flow representation with a CNN as a predictive model achieves the best performance, with an RMSPE of 0.85+/-1.1 for the model with aggregated features and 1.0+/-1.4 for the model without feature supplementation. ConvMixer with feature supplementation follows closely. In comparison, the RMSPE for the naive guess method was 1.4+/-3.0.

Volatility clustering is an important characteristic that has a significant effect on the behavior of stock markets. However, designing robust models for accurate prediction of future volatilities of stock prices is a very challenging research problem. We present several volatility models based on generalized autoregressive conditional heteroscedasticity (GARCH) framework for modeling the volatility of ten stocks listed in the national stock exchange (NSE) of India. The stocks are selected from the auto sector and the banking sector of the Indian economy, and they have a significant impact on the sectoral index of their respective sectors in the NSE. The historical stock price records from Jan 1, 2010, to Apr 30, 2021, are scraped from the Yahoo Finance website using the DataReader API of the Pandas module in the Python programming language. The GARCH modules are built and fine-tuned on the training data and then tested on the out-of-sample data to evaluate the performance of the models. The analysis of the results shows that asymmetric GARCH models yield more accurate forecasts on the future volatility of stocks.

Prediction of stock price and stock price movement patterns has always been a critical area of research. While the well-known efficient market hypothesis rules out any possibility of accurate prediction of stock prices, there are formal propositions in the literature demonstrating accurate modeling of the predictive systems that can enable us to predict stock prices with a very high level of accuracy. In this paper, we present a suite of deep learning-based regression models that yields a very high level of accuracy in stock price prediction. To build our predictive models, we use the historical stock price data of a well-known company listed in the National Stock Exchange (NSE) of India during the period December 31, 2012 to January 9, 2015. The stock prices are recorded at five minutes intervals of time during each working day in a week. Using these extremely granular stock price data, we build four convolutional neural network (CNN) and five long- and short-term memory (LSTM)-based deep learning models for accurate forecasting of the future stock prices. We provide detailed results on the forecasting accuracies of all our proposed models based on their execution time and their root mean square error (RMSE) values.

The aim of this study is to develop surrogate models for quick, accurate prediction of thrust forces generated through flapping fin propulsion for given operating conditions and fin geometries. Different network architectures and configurations are explored to model the training data separately for the lead fin and rear fin of a tandem fin setup. We progressively improve the data representation of the input parameter space for model predictions. The models are tested on three unseen fin geometries and the predictions validated with computational fluid dynamics (CFD) data. Finally, the orders of magnitude gains in computational performance of these surrogate models, compared to experimental and CFD runs, vs their tradeoff with accuracy is discussed within the context of this tandem fin configuration.

As large language models (LLMs) become increasingly versatile, numerous large scale benchmarks have been developed to thoroughly assess their capabilities. These benchmarks typically consist of diverse datasets and prompts to evaluate different aspects of LLM performance. However, comprehensive evaluations on hundreds or thousands of prompts incur tremendous costs in terms of computation, money, and time. In this work, we investigate strategies to improve evaluation efficiency by selecting a subset of examples from each benchmark using a learned policy. Our approach models the dependencies across test examples, allowing accurate prediction of the evaluation outcomes for the remaining examples based on the outcomes of the selected ones. Consequently, we only need to acquire the actual evaluation outcomes for the selected subset. We rigorously explore various subset selection policies and introduce a novel RL-based policy that leverages the captured dependencies. Empirical results demonstrate that our approach significantly reduces the number of evaluation prompts required while maintaining accurate performance estimates compared to previous methods.

In this work, we investigate a typical scenario in code generation where a developer edits existing code in real time and requests a code assistant, e.g., a large language model, to re-predict the next token or next line on the fly. Naively, the LLM needs to re-encode the entire KV cache to provide an accurate prediction. However, this process is computationally expensive, especially when the sequence length is long. Simply encoding the edited subsequence and integrating it to the original KV cache meets the temporal confusion problem, leading to significantly worse performance. We address this efficiency and accuracy trade-off by introducing \textbf{Positional \textbf{Integrity Encoding} (PIE). Building upon the rotary positional encoding, PIE first removes the rotary matrices in the Key cache that introduce temporal confusion and then reapplies the correct rotary matrices. This process ensures that positional relationships between tokens are correct and requires only a single round of matrix multiplication. We validate the effectiveness of PIE through extensive experiments on the RepoBench-C-8k dataset, utilizing DeepSeek-Coder models with 1.3B, 6.7B, and 33B parameters. Our evaluation includes three real-world coding tasks: code insertion, code deletion, and multi-place code editing. Results demonstrate that PIE reduces computational overhead by over 85% compared to the standard full recomputation approach across all model sizes and tasks while well approximating the model performance.

The global cost of drug discovery and development exceeds $200 billion annually. The main results of drug discovery and development are the outcomes of clinical trials, which directly influence the regulatory approval of new drug candidates and ultimately affect patient outcomes. Despite their significance, large-scale, high-quality clinical trial outcome data are not readily available to the public. Suppose a large clinical trial outcome dataset is provided; machine learning researchers can potentially develop accurate prediction models using past trials and outcome labels, which could help prioritize and optimize therapeutic programs, ultimately benefiting patients. This paper introduces Clinical Trial Outcome (CTO) dataset, the largest trial outcome dataset with around 479K clinical trials, aggregating outcomes from multiple sources of weakly supervised labels, minimizing the noise from individual sources, and eliminating the need for human annotation. These sources include large language model (LLM) decisions on trial-related documents, news headline sentiments, stock prices of trial sponsors, trial linkages across phases, and other signals such as patient dropout rates and adverse events. CTO's labels show unprecedented agreement with supervised clinical trial outcome labels from test split of the supervised TOP dataset, with a 91 F1.

Deep learning-based scene text detection methods have progressed substantially over the past years. However, there remain several problems to be solved. Generally, long curve text instances tend to be fragmented because of the limited receptive field size of CNN. Besides, simple representations using rectangle or quadrangle bounding boxes fall short when dealing with more challenging arbitrary-shaped texts. In addition, the scale of text instances varies greatly which leads to the difficulty of accurate prediction through a single segmentation network. To address these problems, we innovatively propose a two-stage segmentation based arbitrary text detector named NASK (Need A Second looK). Specifically, NASK consists of a Text Instance Segmentation network namely TIS (\(1^{st}\) stage), a Text RoI Pooling module and a Fiducial pOint eXpression module termed as FOX (\(2^{nd}\) stage). Firstly, TIS conducts instance segmentation to obtain rectangle text proposals with a proposed Group Spatial and Channel Attention module (GSCA) to augment the feature expression. Then, Text RoI Pooling transforms these rectangles to the fixed size. Finally, FOX is introduced to reconstruct text instances with a more tighter representation using the predicted geometrical attributes including text center line, text line orientation, character scale and character orientation. Experimental results on two public benchmarks including Total-Text and SCUT-CTW1500 have demonstrated that the proposed NASK achieves state-of-the-art results.

The predictions of question answering (QA)systems are typically evaluated against manually annotated finite sets of one or more answers. This leads to a coverage limitation that results in underestimating the true performance of systems, and is typically addressed by extending over exact match (EM) with pre-defined rules or with the token-level F1 measure. In this paper, we present the first systematic conceptual and data-driven analysis to examine the shortcomings of token-level equivalence measures. To this end, we define the asymmetric notion of answer equivalence (AE), accepting answers that are equivalent to or improve over the reference, and publish over 23k human judgments for candidates produced by multiple QA systems on SQuAD. Through a careful analysis of this data, we reveal and quantify several concrete limitations of the F1 measure, such as a false impression of graduality, or missing dependence on the question. Since collecting AE annotations for each evaluated model is expensive, we learn a BERT matching (BEM) measure to approximate this task. Being a simpler task than QA, we find BEM to provide significantly better AE approximations than F1, and to more accurately reflect the performance of systems. Finally, we demonstrate the practical utility of AE and BEM on the concrete application of minimal accurate prediction sets, reducing the number of required answers by up to x2.6.

The complex nature of big biological systems pushed some scientists to classify its understanding under the inconceivable missions. Different leveled challenges complicated this task, one of is the prediction of a protein's function. In recent years, significant progress has been made in this field through the development of various machine learning approaches. However, most existing methods formulate the task as a multi-classification problem, i.e assigning predefined labels to proteins. In this work, we propose a novel approach, Prot2Text, which predicts a protein function's in a free text style, moving beyond the conventional binary or categorical classifications. By combining Graph Neural Networks(GNNs) and Large Language Models(LLMs), in an encoder-decoder framework, our model effectively integrates diverse data types including proteins' sequences, structures, and textual annotations. This multimodal approach allows for a holistic representation of proteins' functions, enabling the generation of detailed and accurate descriptions. To evaluate our model, we extracted a multimodal protein dataset from SwissProt, and demonstrate empirically the effectiveness of Prot2Text. These results highlight the transformative impact of multimodal models, specifically the fusion of GNNs and LLMs, empowering researchers with powerful tools for more accurate prediction of proteins' functions. The code, the models and a demo will be publicly released.

Acid mine drainage (AMD) is one of the common environmental problems in the coal mining industry that was formed by the oxidation of sulfide minerals in the overburden or waste rock. The prediction of acid generation through AMD is important to do in overburden management and planning the post-mining land use. One of the methods used to predict AMD is a lab-scale kinetic test to determine the rate of acid formation over time using representative samples in the field. However, this test requires a long-time procedure and large amount of chemical reagents lead to inefficient cost. On the other hand, there is potential for machine learning to learn the pattern behind the lab-scale kinetic test data. This study describes an approach to use artificial neural network (ANN) modeling to predict the result from lab-scale kinetic tests. Various ANN model is used based on 83 weeks experiments of lab-scale kinetic tests with 100\% potential acid-forming rock. The model approaches the monitoring of pH, ORP, conductivity, TDS, sulfate, and heavy metals (Fe and Mn). The overall Nash-Sutcliffe Efficiency (NSE) obtained in this study was 0.99 on training and validation data, indicating a strong correlation and accurate prediction compared to the actual lab-scale kinetic tests data. This show the ANN ability to learn patterns, trends, and seasonality from past data for accurate forecasting, thereby highlighting its significant contribution to solving AMD problems. This research is also expected to establish the foundation for a new approach to predict AMD, with time efficient, accurate, and cost-effectiveness in future applications.

Emotional states, as indicators of affect, are pivotal to overall health, making their accurate prediction before onset crucial. Current studies are primarily centered on immediate short-term affect detection using data from wearable and mobile devices. These studies typically focus on objective sensory measures, often neglecting other forms of self-reported information like diaries and notes. In this paper, we propose a multimodal deep learning model for affect status forecasting. This model combines a transformer encoder with a pre-trained language model, facilitating the integrated analysis of objective metrics and self-reported diaries. To validate our model, we conduct a longitudinal study, enrolling college students and monitoring them over a year, to collect an extensive dataset including physiological, environmental, sleep, metabolic, and physical activity parameters, alongside open-ended textual diaries provided by the participants. Our results demonstrate that the proposed model achieves predictive accuracy of 82.50% for positive affect and 82.76% for negative affect, a full week in advance. The effectiveness of our model is further elevated by its explainability.

In recent years, medical information technology has made it possible for electronic health record (EHR) to store fairly complete clinical data. This has brought health care into the era of "big data". However, medical data are often sparse and strongly correlated, which means that medical problems cannot be solved effectively. With the rapid development of deep learning in recent years, it has provided opportunities for the use of big data in healthcare. In this paper, we propose a temporal-saptial correlation attention network (TSCAN) to handle some clinical characteristic prediction problems, such as predicting death, predicting length of stay, detecting physiologic decline, and classifying phenotypes. Based on the design of the attention mechanism model, our approach can effectively remove irrelevant items in clinical data and irrelevant nodes in time according to different tasks, so as to obtain more accurate prediction results. Our method can also find key clinical indicators of important outcomes that can be used to improve treatment options. Our experiments use information from the Medical Information Mart for Intensive Care (MIMIC-IV) database, which is open to the public. Finally, we have achieved significant performance benefits of 2.0\% (metric) compared to other SOTA prediction methods. We achieved a staggering 90.7\% on mortality rate, 45.1\% on length of stay. The source code can be find: https://github.com/yuyuheintju/TSCAN.

Goal recognition (GR) involves inferring the goals of other vehicles, such as a certain junction exit, which can enable more accurate prediction of their future behaviour. In autonomous driving, vehicles can encounter many different scenarios and the environment may be partially observable due to occlusions. We present a novel GR method named Goal Recognition with Interpretable Trees under Occlusion (OGRIT). OGRIT uses decision trees learned from vehicle trajectory data to infer the probabilities of a set of generated goals. We demonstrate that OGRIT can handle missing data due to occlusions and make inferences across multiple scenarios using the same learned decision trees, while being computationally fast, accurate, interpretable and verifiable. We also release the inDO, rounDO and OpenDDO datasets of occluded regions used to evaluate OGRIT.

Accurately predicting the future would be an important milestone in the capabilities of artificial intelligence. However, research on the ability of large language models to provide probabilistic predictions about future events remains nascent. To empirically test this ability, we enrolled OpenAI's state-of-the-art large language model, GPT-4, in a three-month forecasting tournament hosted on the Metaculus platform. The tournament, running from July to October 2023, attracted 843 participants and covered diverse topics including Big Tech, U.S. politics, viral outbreaks, and the Ukraine conflict. Focusing on binary forecasts, we show that GPT-4's probabilistic forecasts are significantly less accurate than the median human-crowd forecasts. We find that GPT-4's forecasts did not significantly differ from the no-information forecasting strategy of assigning a 50% probability to every question. We explore a potential explanation, that GPT-4 might be predisposed to predict probabilities close to the midpoint of the scale, but our data do not support this hypothesis. Overall, we find that GPT-4 significantly underperforms in real-world predictive tasks compared to median human-crowd forecasts. A potential explanation for this underperformance is that in real-world forecasting tournaments, the true answers are genuinely unknown at the time of prediction; unlike in other benchmark tasks like professional exams or time series forecasting, where strong performance may at least partly be due to the answers being memorized from the training data. This makes real-world forecasting tournaments an ideal environment for testing the generalized reasoning and prediction capabilities of artificial intelligence going forward.

As language models scale up, it becomes increasingly expensive to verify research ideas because conclusions on small models do not trivially transfer to large ones. A possible solution is to establish a generic system that directly predicts some metrics for large models solely based on the results and hyperparameters from small models. Existing methods based on scaling laws require hyperparameter search on the largest models, which is impractical with limited resources. We address this issue by presenting our discoveries indicating that Maximal Update parametrization (Mup) enables accurate fitting of scaling laws for hyperparameters close to common loss basins, without any search. Thus, different models can be directly compared on large scales with loss prediction even before the training starts. We propose a new paradigm as a first step towards reliable academic research for any model scale without heavy computation. Code is publicly available at https://github.com/cofe-ai/Mu-scaling.

We study whether language models can evaluate the validity of their own claims and predict which questions they will be able to answer correctly. We first show that larger models are well-calibrated on diverse multiple choice and true/false questions when they are provided in the right format. Thus we can approach self-evaluation on open-ended sampling tasks by asking models to first propose answers, and then to evaluate the probability "P(True)" that their answers are correct. We find encouraging performance, calibration, and scaling for P(True) on a diverse array of tasks. Performance at self-evaluation further improves when we allow models to consider many of their own samples before predicting the validity of one specific possibility. Next, we investigate whether models can be trained to predict "P(IK)", the probability that "I know" the answer to a question, without reference to any particular proposed answer. Models perform well at predicting P(IK) and partially generalize across tasks, though they struggle with calibration of P(IK) on new tasks. The predicted P(IK) probabilities also increase appropriately in the presence of relevant source materials in the context, and in the presence of hints towards the solution of mathematical word problems. We hope these observations lay the groundwork for training more honest models, and for investigating how honesty generalizes to cases where models are trained on objectives other than the imitation of human writing.

Designing robust and accurate predictive models for stock price prediction has been an active area of research for a long time. While on one side, the supporters of the efficient market hypothesis claim that it is impossible to forecast stock prices accurately, many researchers believe otherwise. There exist propositions in the literature that have demonstrated that if properly designed and optimized, predictive models can very accurately and reliably predict future values of stock prices. This paper presents a suite of deep learning based models for stock price prediction. We use the historical records of the NIFTY 50 index listed in the National Stock Exchange of India, during the period from December 29, 2008 to July 31, 2020, for training and testing the models. Our proposition includes two regression models built on convolutional neural networks and three long and short term memory network based predictive models. To forecast the open values of the NIFTY 50 index records, we adopted a multi step prediction technique with walk forward validation. In this approach, the open values of the NIFTY 50 index are predicted on a time horizon of one week, and once a week is over, the actual index values are included in the training set before the model is trained again, and the forecasts for the next week are made. We present detailed results on the forecasting accuracies for all our proposed models. The results show that while all the models are very accurate in forecasting the NIFTY 50 open values, the univariate encoder decoder convolutional LSTM with the previous two weeks data as the input is the most accurate model. On the other hand, a univariate CNN model with previous one week data as the input is found to be the fastest model in terms of its execution speed.

In the face of escalating climate changes, typhoon intensities and their ensuing damage have surged. Accurate trajectory prediction is crucial for effective damage control. Traditional physics-based models, while comprehensive, are computationally intensive and rely heavily on the expertise of forecasters. Contemporary data-driven methods often rely on reanalysis data, which can be considered to be the closest to the true representation of weather conditions. However, reanalysis data is not produced in real-time and requires time for adjustment because prediction models are calibrated with observational data. This reanalysis data, such as ERA5, falls short in challenging real-world situations. Optimal preparedness necessitates predictions at least 72 hours in advance, beyond the capabilities of standard physics models. In response to these constraints, we present an approach that harnesses real-time Unified Model (UM) data, sidestepping the limitations of reanalysis data. Our model provides predictions at 6-hour intervals for up to 72 hours in advance and outperforms both state-of-the-art data-driven methods and numerical weather prediction models. In line with our efforts to mitigate adversities inflicted by typhoons, we release our preprocessed PHYSICS TRACK dataset, which includes ERA5 reanalysis data, typhoon best-track, and UM forecast data.

Text-driven 3D stylization is a complex and crucial task in the fields of computer vision (CV) and computer graphics (CG), aimed at transforming a bare mesh to fit a target text. Prior methods adopt text-independent multilayer perceptrons (MLPs) to predict the attributes of the target mesh with the supervision of CLIP loss. However, such text-independent architecture lacks textual guidance during predicting attributes, thus leading to unsatisfactory stylization and slow convergence. To address these limitations, we present X-Mesh, an innovative text-driven 3D stylization framework that incorporates a novel Text-guided Dynamic Attention Module (TDAM). The TDAM dynamically integrates the guidance of the target text by utilizing text-relevant spatial and channel-wise attentions during vertex feature extraction, resulting in more accurate attribute prediction and faster convergence speed. Furthermore, existing works lack standard benchmarks and automated metrics for evaluation, often relying on subjective and non-reproducible user studies to assess the quality of stylized 3D assets. To overcome this limitation, we introduce a new standard text-mesh benchmark, namely MIT-30, and two automated metrics, which will enable future research to achieve fair and objective comparisons. Our extensive qualitative and quantitative experiments demonstrate that X-Mesh outperforms previous state-of-the-art methods.

The k-Nearest Neighbor (kNN) classification approach is conceptually simple - yet widely applied since it often performs well in practical applications. However, using a global constant k does not always provide an optimal solution, e.g., for datasets with an irregular density distribution of data points. This paper proposes an adaptive kNN classifier where k is chosen dynamically for each instance (point) to be classified, such that the expected accuracy of classification is maximized. We define the expected accuracy as the accuracy of a set of structurally similar observations. An arbitrary similarity function can be used to find these observations. We introduce and evaluate different similarity functions. For the evaluation, we use five different classification tasks based on geo-spatial data. Each classification task consists of (tens of) thousands of items. We demonstrate, that the presented expected accuracy measures can be a good estimator for kNN performance, and the proposed adaptive kNN classifier outperforms common kNN and previously introduced adaptive kNN algorithms. Also, we show that the range of considered k can be significantly reduced to speed up the algorithm without negative influence on classification accuracy.

Predictive model design for accurately predicting future stock prices has always been considered an interesting and challenging research problem. The task becomes complex due to the volatile and stochastic nature of the stock prices in the real world which is affected by numerous controllable and uncontrollable variables. This paper presents an optimized predictive model built on long-and-short-term memory (LSTM) architecture for automatically extracting past stock prices from the web over a specified time interval and predicting their future prices for a specified forecast horizon, and forecasts the future stock prices. The model is deployed for making buy and sell transactions based on its predicted results for 70 important stocks from seven different sectors listed in the National Stock Exchange (NSE) of India. The profitability of each sector is derived based on the total profit yielded by the stocks in that sector over a period from Jan 1, 2010 to Aug 26, 2021. The sectors are compared based on their profitability values. The prediction accuracy of the model is also evaluated for each sector. The results indicate that the model is highly accurate in predicting future stock prices.

Accuracy and timeliness are indeed often conflicting goals in prediction tasks. Premature predictions may yield a higher rate of false alarms, whereas delaying predictions to gather more information can render them too late to be useful. In applications such as wildfires, crimes, and traffic jams, timely forecasting are vital for safeguarding human life and property. Consequently, finding a balance between accuracy and timeliness is crucial. In this paper, we propose an early spatio-temporal forecasting model based on Multi-Objective reinforcement learning that can either implement an optimal policy given a preference or infer the preference based on a small number of samples. The model addresses two primary challenges: 1) enhancing the accuracy of early forecasting and 2) providing the optimal policy for determining the most suitable prediction time for each area. Our method demonstrates superior performance on three large-scale real-world datasets, surpassing existing methods in early spatio-temporal forecasting tasks.

We propose a benchmark to measure whether a language model is truthful in generating answers to questions. The benchmark comprises 817 questions that span 38 categories, including health, law, finance and politics. We crafted questions that some humans would answer falsely due to a false belief or misconception. To perform well, models must avoid generating false answers learned from imitating human texts. We tested GPT-3, GPT-Neo/J, GPT-2 and a T5-based model. The best model was truthful on 58% of questions, while human performance was 94%. Models generated many false answers that mimic popular misconceptions and have the potential to deceive humans. The largest models were generally the least truthful. This contrasts with other NLP tasks, where performance improves with model size. However, this result is expected if false answers are learned from the training distribution. We suggest that scaling up models alone is less promising for improving truthfulness than fine-tuning using training objectives other than imitation of text from the web.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

This paper introduces the FinSen dataset that revolutionizes financial market analysis by integrating economic and financial news articles from 197 countries with stock market data. The dataset's extensive coverage spans 15 years from 2007 to 2023 with temporal information, offering a rich, global perspective with 160,000 records on financial market news. Our study leverages causally validated sentiment scores and LSTM models to enhance market forecast accuracy and reliability. Utilizing the FinSen dataset, we introduce an innovative Focal Calibration Loss, reducing Expected Calibration Error (ECE) to 3.34 percent with the DAN 3 model. This not only improves prediction accuracy but also aligns probabilistic forecasts closely with real outcomes, crucial for the financial sector where predicted probability is paramount. Our approach demonstrates the effectiveness of combining sentiment analysis with precise calibration techniques for trustworthy financial forecasting where the cost of misinterpretation can be high. Finsen Data can be found at [this github URL](https://github.com/EagleAdelaide/FinSen_Dataset.git).

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

We investigate large language model performance across five orders of magnitude of compute scaling in eleven recent model architectures. We show that average benchmark performance, aggregating over many individual tasks and evaluations as in the commonly-used BIG-Bench dataset, is decently predictable as a function of training compute scale. Specifically, when extrapolating BIG-Bench Hard performance across one order of magnitude in compute, we observe average absolute errors of 6 percentage points (pp). By contrast, extrapolation for individual BIG-Bench tasks across an order of magnitude in compute yields higher average errors of 18pp. Nonetheless, individual task performance remains significantly more predictable than chance. Overall, our work suggests compute scaling provides a promising basis to forecast AI capabilities in diverse benchmarks, though predicting performance in specific tasks poses challenges.

Encouraged by decision makers' appetite for future information on topics ranging from elections to pandemics, and enabled by the explosion of data and computational methods, model based forecasts have garnered increasing influence on a breadth of decisions in modern society. Using several classic examples from fisheries management, I demonstrate that selecting the model or models that produce the most accurate and precise forecast (measured by statistical scores) can sometimes lead to worse outcomes (measured by real-world objectives). This can create a forecast trap, in which the outcomes such as fish biomass or economic yield decline while the manager becomes increasingly convinced that these actions are consistent with the best models and data available. The forecast trap is not unique to this example, but a fundamental consequence of non-uniqueness of models. Existing practices promoting a broader set of models are the best way to avoid the trap.

While there are numerous benchmarks comparing the performance of modern language models (LMs), end-task evaluations often conflate notions of *factual accuracy* ("truth") and *reasoning ability* ("rationality", or "honesty" in the sense of correctly reporting implications of beliefs). Our goal is a dataset that clearly distinguishes these two notions. Our approach is to leverage and extend a collection of human-annotated *entailment trees*, engineered to express both good and bad chains of reasoning, and using a mixture of true and false facts, in particular including counterfactual examples, to avoid belief bias (also known as the "content effect"). The resulting dataset, called BaRDa, contains 3000 entailments (1787 valid, 1213 invalid), using 6681 true and 2319 false statements. Testing on four GPT-series models, GPT3(curie)/GPT3(davinici)/3.5/4, we find factual accuracy (truth) scores of 74.1/80.6/82.6/87.1 and reasoning accuracy scores of 63.1/78.0/71.8/79.2. This shows the clear progression of models towards improved factual accuracy and entailment reasoning, and the dataset provides a new benchmark that more cleanly separates and quantifies these two notions.

In this study, we approached the Hit Song Prediction problem, which aims to predict which songs will become Billboard hits. We gathered a dataset of nearly 18500 hit and non-hit songs and extracted their audio features using the Spotify Web API. We test four machine-learning models on our dataset. We were able to predict the Billboard success of a song with approximately 86\% accuracy. The most succesful algorithms were Random Forest and Support Vector Machine.

Multivariate probabilistic time series forecasts are commonly evaluated via proper scoring rules, i.e., functions that are minimal in expectation for the ground-truth distribution. However, this property is not sufficient to guarantee good discrimination in the non-asymptotic regime. In this paper, we provide the first systematic finite-sample study of proper scoring rules for time-series forecasting evaluation. Through a power analysis, we identify the "region of reliability" of a scoring rule, i.e., the set of practical conditions where it can be relied on to identify forecasting errors. We carry out our analysis on a comprehensive synthetic benchmark, specifically designed to test several key discrepancies between ground-truth and forecast distributions, and we gauge the generalizability of our findings to real-world tasks with an application to an electricity production problem. Our results reveal critical shortcomings in the evaluation of multivariate probabilistic forecasts as commonly performed in the literature.

We propose a novel approach to conformal prediction for generative language models (LMs). Standard conformal prediction produces prediction sets -- in place of single predictions -- that have rigorous, statistical performance guarantees. LM responses are typically sampled from the model's predicted distribution over the large, combinatorial output space of natural language. Translating this process to conformal prediction, we calibrate a stopping rule for sampling different outputs from the LM that get added to a growing set of candidates until we are confident that the output set is sufficient. Since some samples may be low-quality, we also simultaneously calibrate and apply a rejection rule for removing candidates from the output set to reduce noise. Similar to conformal prediction, we prove that the sampled set returned by our procedure contains at least one acceptable answer with high probability, while still being empirically precise (i.e., small) on average. Furthermore, within this set of candidate responses, we show that we can also accurately identify subsets of individual components -- such as phrases or sentences -- that are each independently correct (e.g., that are not "hallucinations"), again with statistical guarantees. We demonstrate the promise of our approach on multiple tasks in open-domain question answering, text summarization, and radiology report generation using different LM variants.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

Large language models (LLMs) are trained to imitate humans to explain human decisions. However, do LLMs explain themselves? Can they help humans build mental models of how LLMs process different inputs? To answer these questions, we propose to evaluate counterfactual simulatability of natural language explanations: whether an explanation can enable humans to precisely infer the model's outputs on diverse counterfactuals of the explained input. For example, if a model answers "yes" to the input question "Can eagles fly?" with the explanation "all birds can fly", then humans would infer from the explanation that it would also answer "yes" to the counterfactual input "Can penguins fly?". If the explanation is precise, then the model's answer should match humans' expectations. We implemented two metrics based on counterfactual simulatability: precision and generality. We generated diverse counterfactuals automatically using LLMs. We then used these metrics to evaluate state-of-the-art LLMs (e.g., GPT-4) on two tasks: multi-hop factual reasoning and reward modeling. We found that LLM's explanations have low precision and that precision does not correlate with plausibility. Therefore, naively optimizing human approvals (e.g., RLHF) may not be a sufficient solution.

It is almost always easier to find an accurate-but-complex model than an accurate-yet-simple model. Finding optimal, sparse, accurate models of various forms (linear models with integer coefficients, decision sets, rule lists, decision trees) is generally NP-hard. We often do not know whether the search for a simpler model will be worthwhile, and thus we do not go to the trouble of searching for one. In this work, we ask an important practical question: can accurate-yet-simple models be proven to exist, or shown likely to exist, before explicitly searching for them? We hypothesize that there is an important reason that simple-yet-accurate models often do exist. This hypothesis is that the size of the Rashomon set is often large, where the Rashomon set is the set of almost-equally-accurate models from a function class. If the Rashomon set is large, it contains numerous accurate models, and perhaps at least one of them is the simple model we desire. In this work, we formally present the Rashomon ratio as a new gauge of simplicity for a learning problem, depending on a function class and a data set. The Rashomon ratio is the ratio of the volume of the set of accurate models to the volume of the hypothesis space, and it is different from standard complexity measures from statistical learning theory. Insight from studying the Rashomon ratio provides an easy way to check whether a simpler model might exist for a problem before finding it, namely whether several different machine learning methods achieve similar performance on the data. In that sense, the Rashomon ratio is a powerful tool for understanding why and when an accurate-yet-simple model might exist. If, as we hypothesize in this work, many real-world data sets admit large Rashomon sets, the implications are vast: it means that simple or interpretable models may often be used for high-stakes decisions without losing accuracy.

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

Prediction of stock prices has been an important area of research for a long time. While supporters of the efficient market hypothesis believe that it is impossible to predict stock prices accurately, there are formal propositions demonstrating that accurate modeling and designing of appropriate variables may lead to models using which stock prices and stock price movement patterns can be very accurately predicted. In this work, we propose an approach of hybrid modeling for stock price prediction building different machine learning and deep learning-based models. For the purpose of our study, we have used NIFTY 50 index values of the National Stock Exchange (NSE) of India, during the period December 29, 2014 till July 31, 2020. We have built eight regression models using the training data that consisted of NIFTY 50 index records during December 29, 2014 till December 28, 2018. Using these regression models, we predicted the open values of NIFTY 50 for the period December 31, 2018 till July 31, 2020. We, then, augment the predictive power of our forecasting framework by building four deep learning-based regression models using long-and short-term memory (LSTM) networks with a novel approach of walk-forward validation. We exploit the power of LSTM regression models in forecasting the future NIFTY 50 open values using four different models that differ in their architecture and in the structure of their input data. Extensive results are presented on various metrics for the all the regression models. The results clearly indicate that the LSTM-based univariate model that uses one-week prior data as input for predicting the next week open value of the NIFTY 50 time series is the most accurate model.

The fundamental theorem behind financial markets is that stock prices are intrinsically complex and stochastic. One of the complexities is the volatility associated with stock prices. Volatility is a tendency for prices to change unexpectedly [1]. Price volatility is often detrimental to the return economics, and thus, investors should factor it in whenever making investment decisions, choices, and temporal or permanent moves. It is, therefore, crucial to make necessary and regular short and long-term stock price volatility forecasts for the safety and economics of investors returns. These forecasts should be accurate and not misleading. Different models and methods, such as ARCH GARCH models, have been intuitively implemented to make such forecasts. However, such traditional means fail to capture the short-term volatility forecasts effectively. This paper, therefore, investigates and implements a combination of numeric and probabilistic models for short-term volatility and return forecasting for high-frequency trades. The essence is that one-day-ahead volatility forecasts were made with Gaussian Processes (GPs) applied to the outputs of a Numerical market prediction (NMP) model. Firstly, the stock price data from NMP was corrected by a GP. Since it is not easy to set price limits in a market due to its free nature and randomness, a Censored GP was used to model the relationship between the corrected stock prices and returns. Forecasting errors were evaluated using the implied and estimated data.

For a long-time, researchers have been developing a reliable and accurate predictive model for stock price prediction. According to the literature, if predictive models are correctly designed and refined, they can painstakingly and faithfully estimate future stock values. This paper demonstrates a set of time series, econometric, and various learning-based models for stock price prediction. The data of Infosys, ICICI, and SUN PHARMA from the period of January 2004 to December 2019 was used here for training and testing the models to know which model performs best in which sector. One time series model (Holt-Winters Exponential Smoothing), one econometric model (ARIMA), two machine Learning models (Random Forest and MARS), and two deep learning-based models (simple RNN and LSTM) have been included in this paper. MARS has been proved to be the best performing machine learning model, while LSTM has proved to be the best performing deep learning model. But overall, for all three sectors - IT (on Infosys data), Banking (on ICICI data), and Health (on SUN PHARMA data), MARS has proved to be the best performing model in sales forecasting.

Given an algorithmic predictor that is accurate on some source population consisting of strategic human decision subjects, will it remain accurate if the population respond to it? In our setting, an agent or a user corresponds to a sample (X,Y) drawn from a distribution D and will face a model h and its classification result h(X). Agents can modify X to adapt to h, which will incur a distribution shift on (X,Y). Our formulation is motivated by applications where the deployed machine learning models are subjected to human agents, and will ultimately face responsive and interactive data distributions. We formalize the discussions of the transferability of a model by studying how the performance of the model trained on the available source distribution (data) would translate to the performance on its induced domain. We provide both upper bounds for the performance gap due to the induced domain shift, as well as lower bounds for the trade-offs that a classifier has to suffer on either the source training distribution or the induced target distribution. We provide further instantiated analysis for two popular domain adaptation settings, including covariate shift and target shift.

Forecasts of future events are essential inputs into informed decision-making. Machine learning (ML) systems have the potential to deliver forecasts at scale, but there is no framework for evaluating the accuracy of ML systems on a standardized set of forecasting questions. To address this gap, we introduce ForecastBench: a dynamic benchmark that evaluates the accuracy of ML systems on an automatically generated and regularly updated set of 1,000 forecasting questions. To avoid any possibility of data leakage, ForecastBench is comprised solely of questions about future events that have no known answer at the time of submission. We quantify the capabilities of current ML systems by collecting forecasts from expert (human) forecasters, the general public, and LLMs on a random subset of questions from the benchmark (N=200). While LLMs have achieved super-human performance on many benchmarks, they perform less well here: expert forecasters outperform the top-performing LLM (p-value <0.001). We display system and human scores in a public leaderboard at www.forecastbench.org.

A trustworthy real-world prediction system should produce well-calibrated confidence scores; that is, its confidence in an answer should be indicative of the likelihood that the answer is correct, enabling deferral to an expert in cases of low-confidence predictions. Recent studies have shown that unsupervised pre-training produces large language models (LMs) whose conditional probabilities are remarkably well-calibrated. However, the most widely-used LMs are fine-tuned with reinforcement learning from human feedback (RLHF-LMs), and some studies have suggested that RLHF-LMs produce conditional probabilities that are very poorly calibrated. In light of this perceived weakness, we conduct a broad evaluation of methods for extracting confidence scores from RLHF-LMs. For RLHF-LMs such as ChatGPT, GPT-4, and Claude, we find that verbalized confidences emitted as output tokens are typically better-calibrated than the model's conditional probabilities on the TriviaQA, SciQ, and TruthfulQA benchmarks, often reducing the expected calibration error by a relative 50%.

Few-Shot Cross-Domain NER is the process of leveraging knowledge from data-rich source domains to perform entity recognition on data scarce target domains. Most previous state-of-the-art (SOTA) approaches use pre-trained language models (PLMs) for cross-domain NER. However, these models are often domain specific. To successfully use these models for new target domains, we need to modify either the model architecture or perform model finetuning using data from the new domains. Both of these result in the creation of entirely new NER models for each target domain which is infeasible for practical scenarios. Recently,several works have attempted to use LLMs to solve Few-Shot Cross-Domain NER. However, most of these are either too expensive for practical purposes or struggle to follow LLM prompt instructions. In this paper, we propose IF-WRANER (Instruction Finetuned Word-embedding based Retrieval Augmented large language model for Named Entity Recognition), a retrieval augmented LLM, finetuned for the NER task. By virtue of the regularization techniques used during LLM finetuning and the adoption of word-level embedding over sentence-level embedding during the retrieval of in-prompt examples, IF-WRANER is able to outperform previous SOTA Few-Shot Cross-Domain NER approaches. We have demonstrated the effectiveness of our model by benchmarking its performance on the open source CrossNER dataset, on which it shows more than 2% F1 score improvement over the previous SOTA model. We have deployed the model for multiple customer care domains of an enterprise. Accurate entity prediction through IF-WRANER helps direct customers to automated workflows for the domains, thereby reducing escalations to human agents by almost 15% and leading to millions of dollars in yearly savings for the company.

Planning safe robot motions in the presence of humans requires reliable forecasts of future human motion. However, simply predicting the most likely motion from prior interactions does not guarantee safety. Such forecasts fail to model the long tail of possible events, which are rarely observed in limited datasets. On the other hand, planning for worst-case motions leads to overtly conservative behavior and a "frozen robot". Instead, we aim to learn forecasts that predict counterfactuals that humans guard against. We propose a novel game-theoretic framework for joint planning and forecasting with the payoff being the performance of the planner against the demonstrator, and present practical algorithms to train models in an end-to-end fashion. We demonstrate that our proposed algorithm results in safer plans in a crowd navigation simulator and real-world datasets of pedestrian motion. We release our code at https://github.com/portal-cornell/Game-Theoretic-Forecasting-Planning.

Current question-answering benchmarks predominantly focus on accuracy in realizable prediction tasks. Conditioned on a question and answer-key, does the most likely token match the ground truth? Such benchmarks necessarily fail to evaluate LLMs' ability to quantify ground-truth outcome uncertainty. In this work, we focus on the use of LLMs as risk scores for unrealizable prediction tasks. We introduce folktexts, a software package to systematically generate risk scores using LLMs, and evaluate them against US Census data products. A flexible API enables the use of different prompting schemes, local or web-hosted models, and diverse census columns that can be used to compose custom prediction tasks. We evaluate 17 recent LLMs across five proposed benchmark tasks. We find that zero-shot risk scores produced by multiple-choice question-answering have high predictive signal but are widely miscalibrated. Base models consistently overestimate outcome uncertainty, while instruction-tuned models underestimate uncertainty and produce over-confident risk scores. In fact, instruction-tuning polarizes answer distribution regardless of true underlying data uncertainty. This reveals a general inability of instruction-tuned LLMs to express data uncertainty using multiple-choice answers. A separate experiment using verbalized chat-style risk queries yields substantially improved calibration across instruction-tuned models. These differences in ability to quantify data uncertainty cannot be revealed in realizable settings, and highlight a blind-spot in the current evaluation ecosystem that folktexts covers.

Uncertainty learning and quantification of models are crucial tasks to enhance the trustworthiness of the models. Importantly, the recent surge of generative language models (GLMs) emphasizes the need for reliable uncertainty quantification due to the concerns on generating hallucinated facts. In this paper, we propose to learn neural prediction set models that comes with the probably approximately correct (PAC) guarantee for quantifying the uncertainty of GLMs. Unlike existing prediction set models, which are parameterized by a scalar value, we propose to parameterize prediction sets via neural networks, which achieves more precise uncertainty quantification but still satisfies the PAC guarantee. We demonstrate the efficacy of our method on four types of language datasets and six types of models by showing that our method improves the quantified uncertainty by 63% on average, compared to a standard baseline method.

World models integrate raw data from various modalities, such as images and language to simulate comprehensive interactions in the world, thereby displaying crucial roles in fields like mixed reality and robotics. Yet, applying the world model for accurate video prediction is quite challenging due to the complex and dynamic intentions of the various scenes in practice. In this paper, inspired by the human rethinking process, we decompose the complex video prediction into four meta-tasks that enable the world model to handle this issue in a more fine-grained manner. Alongside these tasks, we introduce a new benchmark named Embodied Video Anticipation Benchmark (EVA-Bench) to provide a well-rounded evaluation. EVA-Bench focused on evaluating the video prediction ability of human and robot actions, presenting significant challenges for both the language model and the generation model. Targeting embodied video prediction, we propose the Embodied Video Anticipator (EVA), a unified framework aiming at video understanding and generation. EVA integrates a video generation model with a visual language model, effectively combining reasoning capabilities with high-quality generation. Moreover, to enhance the generalization of our framework, we tailor-designed a multi-stage pretraining paradigm that adaptatively ensembles LoRA to produce high-fidelity results. Extensive experiments on EVA-Bench highlight the potential of EVA to significantly improve performance in embodied scenes, paving the way for large-scale pre-trained models in real-world prediction tasks.

Target-guided open-domain conversation aims to proactively and naturally guide a dialogue agent or human to achieve specific goals, topics or keywords during open-ended conversations. Existing methods mainly rely on single-turn datadriven learning and simple target-guided strategy without considering semantic or factual knowledge relations among candidate topics/keywords. This results in poor transition smoothness and low success rate. In this work, we adopt a structured approach that controls the intended content of system responses by introducing coarse-grained keywords, attains smooth conversation transition through turn-level supervised learning and knowledge relations between candidate keywords, and drives an conversation towards an specified target with discourse-level guiding strategy. Specially, we propose a novel dynamic knowledge routing network (DKRN) which considers semantic knowledge relations among candidate keywords for accurate next topic prediction of next discourse. With the help of more accurate keyword prediction, our keyword-augmented response retrieval module can achieve better retrieval performance and more meaningful conversations. Besides, we also propose a novel dual discourse-level target-guided strategy to guide conversations to reach their goals smoothly with higher success rate. Furthermore, to push the research boundary of target-guided open-domain conversation to match real-world scenarios better, we introduce a new large-scale Chinese target-guided open-domain conversation dataset (more than 900K conversations) crawled from Sina Weibo. Quantitative and human evaluations show our method can produce meaningful and effective target-guided conversations, significantly improving over other state-of-the-art methods by more than 20% in success rate and more than 0.6 in average smoothness score.

This paper presents a new approach for assessing uncertainty in machine translation by simultaneously evaluating translation quality and providing a reliable confidence score. Our approach utilizes conformal predictive distributions to produce prediction intervals with guaranteed coverage, meaning that for any given significance level epsilon, we can expect the true quality score of a translation to fall out of the interval at a rate of 1-epsilon. In this paper, we demonstrate how our method outperforms a simple, but effective baseline on six different language pairs in terms of coverage and sharpness. Furthermore, we validate that our approach requires the data exchangeability assumption to hold for optimal performance.

Depth sensing is an important problem for 3D vision-based robotics. Yet, a real-world active stereo or ToF depth camera often produces noisy and incomplete depth which bottlenecks robot performances. In this work, we propose D3RoMa, a learning-based depth estimation framework on stereo image pairs that predicts clean and accurate depth in diverse indoor scenes, even in the most challenging scenarios with translucent or specular surfaces where classical depth sensing completely fails. Key to our method is that we unify depth estimation and restoration into an image-to-image translation problem by predicting the disparity map with a denoising diffusion probabilistic model. At inference time, we further incorporated a left-right consistency constraint as classifier guidance to the diffusion process. Our framework combines recently advanced learning-based approaches and geometric constraints from traditional stereo vision. For model training, we create a large scene-level synthetic dataset with diverse transparent and specular objects to compensate for existing tabletop datasets. The trained model can be directly applied to real-world in-the-wild scenes and achieve state-of-the-art performance in multiple public depth estimation benchmarks. Further experiments in real environments show that accurate depth prediction significantly improves robotic manipulation in various scenarios.

The current popular methods for video object segmentation (VOS) implement feature matching through several hand-crafted modules that separately perform feature extraction and matching. However, the above hand-crafted designs empirically cause insufficient target interaction, thus limiting the dynamic target-aware feature learning in VOS. To tackle these limitations, this paper presents a scalable Simplified VOS (SimVOS) framework to perform joint feature extraction and matching by leveraging a single transformer backbone. Specifically, SimVOS employs a scalable ViT backbone for simultaneous feature extraction and matching between query and reference features. This design enables SimVOS to learn better target-ware features for accurate mask prediction. More importantly, SimVOS could directly apply well-pretrained ViT backbones (e.g., MAE) for VOS, which bridges the gap between VOS and large-scale self-supervised pre-training. To achieve a better performance-speed trade-off, we further explore within-frame attention and propose a new token refinement module to improve the running speed and save computational cost. Experimentally, our SimVOS achieves state-of-the-art results on popular video object segmentation benchmarks, i.e., DAVIS-2017 (88.0% J&F), DAVIS-2016 (92.9% J&F) and YouTube-VOS 2019 (84.2% J&F), without applying any synthetic video or BL30K pre-training used in previous VOS approaches.

Large Language Models are known to capture real-world knowledge, allowing them to excel in many downstream tasks. Despite recent advances, these models are still prone to what are commonly known as hallucinations, causing them to emit unwanted and factually incorrect text. In this work, we propose a novel calibration method that can be used to combat hallucinations. We add a special [IDK] ("I don't know") token to the model's vocabulary and introduce an objective function that shifts probability mass to the [IDK] token for incorrect predictions. This approach allows the model to express uncertainty in its output explicitly. We evaluate our proposed method across multiple model architectures and factual downstream tasks. We find that models trained with our method are able to express uncertainty in places where they would previously make mistakes while suffering only a small loss of encoded knowledge. We further perform extensive ablation studies of multiple variations of our approach and provide a detailed analysis of the precision-recall tradeoff of our method.

Knowledge bases (KBs) and text often contain complementary knowledge: KBs store structured knowledge that can support long range reasoning, while text stores more comprehensive and timely knowledge in an unstructured way. Separately embedding the individual knowledge sources into vector spaces has demonstrated tremendous successes in encoding the respective knowledge, but how to jointly embed and reason with both knowledge sources to fully leverage the complementary information is still largely an open problem. We conduct a large-scale, systematic investigation of aligning KB and text embeddings for joint reasoning. We set up a novel evaluation framework with two evaluation tasks, few-shot link prediction and analogical reasoning, and evaluate an array of KB-text embedding alignment methods. We also demonstrate how such alignment can infuse textual information into KB embeddings for more accurate link prediction on emerging entities and events, using COVID-19 as a case study.

This paper addresses the task of zero-shot image classification. The key contribution of the proposed approach is to control the semantic embedding of images -- one of the main ingredients of zero-shot learning -- by formulating it as a metric learning problem. The optimized empirical criterion associates two types of sub-task constraints: metric discriminating capacity and accurate attribute prediction. This results in a novel expression of zero-shot learning not requiring the notion of class in the training phase: only pairs of image/attributes, augmented with a consistency indicator, are given as ground truth. At test time, the learned model can predict the consistency of a test image with a given set of attributes , allowing flexible ways to produce recognition inferences. Despite its simplicity, the proposed approach gives state-of-the-art results on four challenging datasets used for zero-shot recognition evaluation.

An algorithm to estimate the evolution of learning curves on the whole of a training data base, based on the results obtained from a portion and using a functional strategy, is introduced. We approximate iteratively the sought value at the desired time, independently of the learning technique used and once a point in the process, called prediction level, has been passed. The proposal proves to be formally correct with respect to our working hypotheses and includes a reliable proximity condition. This allows the user to fix a convergence threshold with respect to the accuracy finally achievable, which extends the concept of stopping criterion and seems to be effective even in the presence of distorting observations. Our aim is to evaluate the training effort, supporting decision making in order to reduce the need for both human and computational resources during the learning process. The proposal is of interest in at least three operational procedures. The first is the anticipation of accuracy gain, with the purpose of measuring how much work is needed to achieve a certain degree of performance. The second relates the comparison of efficiency between systems at training time, with the objective of completing this task only for the one that best suits our requirements. The prediction of accuracy is also a valuable item of information for customizing systems, since we can estimate in advance the impact of settings on both the performance and the development costs. Using the generation of part-of-speech taggers as an example application, the experimental results are consistent with our expectations.

Recently, Transformer-based models have achieved promising results in various vision tasks, due to their ability to model long-range dependencies. However, transformers are computationally expensive, which limits their applications in real-time tasks such as autonomous driving. In addition, an efficient local and global feature selection and fusion are vital for accurate dense prediction, especially driving scene understanding tasks. In this paper, we propose a real-time semantic segmentation architecture named Pyramid Pooling Axial Transformer (P2AT). The proposed P2AT takes a coarse feature from the CNN encoder to produce scale-aware contextual features, which are then combined with the multi-level feature aggregation scheme to produce enhanced contextual features. Specifically, we introduce a pyramid pooling axial transformer to capture intricate spatial and channel dependencies, leading to improved performance on semantic segmentation. Then, we design a Bidirectional Fusion module (BiF) to combine semantic information at different levels. Meanwhile, a Global Context Enhancer is introduced to compensate for the inadequacy of concatenating different semantic levels. Finally, a decoder block is proposed to help maintain a larger receptive field. We evaluate P2AT variants on three challenging scene-understanding datasets. In particular, our P2AT variants achieve state-of-art results on the Camvid dataset 80.5%, 81.0%, 81.1% for P2AT-S, P2ATM, and P2AT-L, respectively. Furthermore, our experiment on Cityscapes and Pascal VOC 2012 have demonstrated the efficiency of the proposed architecture, with results showing that P2AT-M, achieves 78.7% on Cityscapes. The source code will be available at

Traffic forecasting has emerged as a core component of intelligent transportation systems. However, timely accurate traffic forecasting, especially long-term forecasting, still remains an open challenge due to the highly nonlinear and dynamic spatial-temporal dependencies of traffic flows. In this paper, we propose a novel paradigm of Spatial-Temporal Transformer Networks (STTNs) that leverages dynamical directed spatial dependencies and long-range temporal dependencies to improve the accuracy of long-term traffic forecasting. Specifically, we present a new variant of graph neural networks, named spatial transformer, by dynamically modeling directed spatial dependencies with self-attention mechanism to capture realtime traffic conditions as well as the directionality of traffic flows. Furthermore, different spatial dependency patterns can be jointly modeled with multi-heads attention mechanism to consider diverse relationships related to different factors (e.g. similarity, connectivity and covariance). On the other hand, the temporal transformer is utilized to model long-range bidirectional temporal dependencies across multiple time steps. Finally, they are composed as a block to jointly model the spatial-temporal dependencies for accurate traffic prediction. Compared to existing works, the proposed model enables fast and scalable training over a long range spatial-temporal dependencies. Experiment results demonstrate that the proposed model achieves competitive results compared with the state-of-the-arts, especially forecasting long-term traffic flows on real-world PeMS-Bay and PeMSD7(M) datasets.

We find that the cross-entropy loss curves of neural language models empirically adhere to a scaling law with learning rate (LR) annealing over training steps (s): $L(s) = L_0 + Acdot S_1^{-alpha} - Ccdot S_2 Where S_1 is forward area and S_2$ is learning rate annealing area. This formulation takes into account two factors: (1) The forward scaling defined as typical scaling law, and (2) the additional loss drop brought by LR annealing. Therefore, this formulation can describe the full loss curve at each step, rather than the single loss point at the end of training. Applying the scaling law with LR annealing and fitting only one or two training curves, we can accurately predict the loss of language model training at any given step and across any learning rate scheduler (LRS). Furthermore, this equation accurately describes the dynamics during training process, and provides a theoretical verification and explanation for numerous experimental findings of previous studies, particularly those focusing on LR schedule and LR annealing. The resulting insights, also serve as a guide for researchers to select critical LRS in advance by prediction using our equation. Most significantly, since all the points in a full training curve follow the equation, we can achieve accurate loss prediction at any given step across any learning rate scheduler, while expending less than 1\% of the computational cost required by the chinchilla scaling law to fit language modeling loss. This approach extremely democratizes scaling law fitting and predicting in developing large language models.

Guided by the belief of the scaling law, large language models (LLMs) have achieved impressive performance in recent years. However, scaling law only gives a qualitative estimation of loss, which is influenced by various factors such as model architectures, data distributions, tokenizers, and computation precision. Thus, estimating the real performance of LLMs with different training settings rather than loss may be quite useful in practical development. In this article, we present an empirical equation named "Performance Law" to directly predict the MMLU score of an LLM, which is a widely used metric to indicate the general capability of LLMs in real-world conversations and applications. Based on only a few key hyperparameters of the LLM architecture and the size of training data, we obtain a quite accurate MMLU prediction of various LLMs with diverse sizes and architectures developed by different organizations in different years. Performance law can be used to guide the choice of LLM architecture and the effective allocation of computational resources without extensive experiments.

Building Footprint Extraction (BFE) from off-nadir aerial images often involves roof segmentation and offset prediction to adjust roof boundaries to the building footprint. However, this multi-stage approach typically produces low-quality results, limiting its applicability in real-world data production. To address this issue, we present OBMv2, an end-to-end and promptable model for polygonal footprint prediction. Unlike its predecessor OBM, OBMv2 introduces a novel Self Offset Attention (SOFA) mechanism that improves performance across diverse building types, from bungalows to skyscrapers, enabling end-to-end footprint prediction without post-processing. Additionally, we propose a Multi-level Information System (MISS) to effectively leverage roof masks, building masks, and offsets for accurate footprint prediction. We evaluate OBMv2 on the BONAI and OmniCity-view3 datasets and demonstrate its generalization on the Huizhou test set. The code will be available at https://github.com/likaiucas/OBMv2.

Vision-language navigation (VLN), which entails an agent to navigate 3D environments following human instructions, has shown great advances. However, current agents are built upon panoramic observations, which hinders their ability to perceive 3D scene geometry and easily leads to ambiguous selection of panoramic view. To address these limitations, we present a BEV Scene Graph (BSG), which leverages multi-step BEV representations to encode scene layouts and geometric cues of indoor environment under the supervision of 3D detection. During navigation, BSG builds a local BEV representation at each step and maintains a BEV-based global scene map, which stores and organizes all the online collected local BEV representations according to their topological relations. Based on BSG, the agent predicts a local BEV grid-level decision score and a global graph-level decision score, combined with a sub-view selection score on panoramic views, for more accurate action prediction. Our approach significantly outperforms state-of-the-art methods on REVERIE, R2R, and R4R, showing the potential of BEV perception in VLN.

Establishing dense correspondence between two images is a fundamental computer vision problem, which is typically tackled by matching local feature descriptors. However, without global awareness, such local features are often insufficient for disambiguating similar regions. And computing the pairwise feature correlation across images is both computation-expensive and memory-intensive. To make the local features aware of the global context and improve their matching accuracy, we introduce DenseGAP, a new solution for efficient Dense correspondence learning with a Graph-structured neural network conditioned on Anchor Points. Specifically, we first propose a graph structure that utilizes anchor points to provide sparse but reliable prior on inter- and intra-image context and propagates them to all image points via directed edges. We also design a graph-structured network to broadcast multi-level contexts via light-weighted message-passing layers and generate high-resolution feature maps at low memory cost. Finally, based on the predicted feature maps, we introduce a coarse-to-fine framework for accurate correspondence prediction using cycle consistency. Our feature descriptors capture both local and global information, thus enabling a continuous feature field for querying arbitrary points at high resolution. Through comprehensive ablative experiments and evaluations on large-scale indoor and outdoor datasets, we demonstrate that our method advances the state-of-the-art of correspondence learning on most benchmarks.

Quantitative tools are increasingly appealing for decision support in healthcare, driven by the growing capabilities of advanced AI systems. However, understanding the predictive uncertainties surrounding a tool's output is crucial for decision-makers to ensure reliable and transparent decisions. In this paper, we present a case study on pulmonary nodule detection for lung cancer screening, enhancing an advanced detection model with an uncertainty quantification technique called conformal risk control (CRC). We demonstrate that prediction sets with conformal guarantees are attractive measures of predictive uncertainty in the safety-critical healthcare domain, allowing end-users to achieve arbitrary validity by trading off false positives and providing formal statistical guarantees on model performance. Among ground-truth nodules annotated by at least three radiologists, our model achieves a sensitivity that is competitive with that generally achieved by individual radiologists, with a slight increase in false positives. Furthermore, we illustrate the risks of using off-the-shelve prediction models when faced with ontological uncertainty, such as when radiologists disagree on what constitutes the ground truth on pulmonary nodules.

As large language models continue to be widely developed, robust uncertainty quantification techniques will become crucial for their safe deployment in high-stakes scenarios. In this work, we explore how conformal prediction can be used to provide uncertainty quantification in language models for the specific task of multiple-choice question-answering. We find that the uncertainty estimates from conformal prediction are tightly correlated with prediction accuracy. This observation can be useful for downstream applications such as selective classification and filtering out low-quality predictions. We also investigate the exchangeability assumption required by conformal prediction to out-of-subject questions, which may be a more realistic scenario for many practical applications. Our work contributes towards more trustworthy and reliable usage of large language models in safety-critical situations, where robust guarantees of error rate are required.

Accurate uncertainty measurement is a key step to building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification algorithm popular for its ease of implementation, statistical coverage guarantees, and versatility for underlying forecasters. However, existing conformal prediction algorithms for time series are limited to single-step prediction without considering the temporal dependency. In this paper, we propose a Copula Conformal Prediction algorithm for multivariate, multi-step Time Series forecasting, CopulaCPTS. We prove that CopulaCPTS has finite sample validity guarantee. On several synthetic and real-world multivariate time series datasets, we show that CopulaCPTS produces more calibrated and sharp confidence intervals for multi-step prediction tasks than existing techniques.

Predicting the future is of great interest across many aspects of human activity. Businesses are interested in future trends, traders are interested in future stock prices, and companies are highly interested in future technological breakthroughs. While there are many automated systems for predicting future numerical data, such as weather, stock prices, and demand for products, there is relatively little work in automatically predicting textual data. Humans are interested in textual data predictions because it is a natural format for our consumption, and experts routinely make predictions in a textual format (Christensen et al., 2004; Tetlock & Gardner, 2015; Frick, 2015). However, there has been relatively little formalization of this general problem in the machine learning or natural language processing communities. To address this gap, we introduce the task of future language modeling: probabilistic modeling of texts in the future based on a temporal history of texts. To our knowledge, our work is the first work to formalize the task of predicting the future in this way. We show that it is indeed possible to build future language models that improve upon strong non-temporal language model baselines, opening the door to working on this important, and widely applicable problem.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

The widespread adoption of large language models (LLMs) makes it important to recognize their strengths and limitations. We argue that in order to develop a holistic understanding of these systems we need to consider the problem that they were trained to solve: next-word prediction over Internet text. By recognizing the pressures that this task exerts we can make predictions about the strategies that LLMs will adopt, allowing us to reason about when they will succeed or fail. This approach - which we call the teleological approach - leads us to identify three factors that we hypothesize will influence LLM accuracy: the probability of the task to be performed, the probability of the target output, and the probability of the provided input. We predict that LLMs will achieve higher accuracy when these probabilities are high than when they are low - even in deterministic settings where probability should not matter. To test our predictions, we evaluate two LLMs (GPT-3.5 and GPT-4) on eleven tasks, and we find robust evidence that LLMs are influenced by probability in the ways that we have hypothesized. In many cases, the experiments reveal surprising failure modes. For instance, GPT-4's accuracy at decoding a simple cipher is 51% when the output is a high-probability word sequence but only 13% when it is low-probability. These results show that AI practitioners should be careful about using LLMs in low-probability situations. More broadly, we conclude that we should not evaluate LLMs as if they are humans but should instead treat them as a distinct type of system - one that has been shaped by its own particular set of pressures.

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

Quantifying the uncertainty of predictions made by large language models (LLMs) in binary text classification tasks remains a challenge. Calibration, in the context of LLMs, refers to the alignment between the model's predicted probabilities and the actual correctness of its predictions. A well-calibrated model should produce probabilities that accurately reflect the likelihood of its predictions being correct. We propose a novel approach that utilizes the inductive Venn--Abers predictor (IVAP) to calibrate the probabilities associated with the output tokens corresponding to the binary labels. Our experiments on the BoolQ dataset using the Llama 2 model demonstrate that IVAP consistently outperforms the commonly used temperature scaling method for various label token choices, achieving well-calibrated probabilities while maintaining high predictive quality. Our findings contribute to the understanding of calibration techniques for LLMs and provide a practical solution for obtaining reliable uncertainty estimates in binary question answering tasks, enhancing the interpretability and trustworthiness of LLM predictions.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Large language models (LLMs) show impressive capabilities, matching and sometimes exceeding human performance in many domains. This study explores the potential of LLMs to augment judgement in forecasting tasks. We evaluated the impact on forecasting accuracy of two GPT-4-Turbo assistants: one designed to provide high-quality advice ('superforecasting'), and the other designed to be overconfident and base-rate-neglecting. Participants (N = 991) had the option to consult their assigned LLM assistant throughout the study, in contrast to a control group that used a less advanced model (DaVinci-003) without direct forecasting support. Our preregistered analyses reveal that LLM augmentation significantly enhances forecasting accuracy by 23% across both types of assistants, compared to the control group. This improvement occurs despite the superforecasting assistant's higher accuracy in predictions, indicating the augmentation's benefit is not solely due to model prediction accuracy. Exploratory analyses showed a pronounced effect in one forecasting item, without which we find that the superforecasting assistant increased accuracy by 43%, compared with 28% for the biased assistant. We further examine whether LLM augmentation disproportionately benefits less skilled forecasters, degrades the wisdom-of-the-crowd by reducing prediction diversity, or varies in effectiveness with question difficulty. Our findings do not consistently support these hypotheses. Our results suggest that access to an LLM assistant, even a biased one, can be a helpful decision aid in cognitively demanding tasks where the answer is not known at the time of interaction.

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

We fine-tune GPT-3 to answer long-form questions using a text-based web-browsing environment, which allows the model to search and navigate the web. By setting up the task so that it can be performed by humans, we are able to train models on the task using imitation learning, and then optimize answer quality with human feedback. To make human evaluation of factual accuracy easier, models must collect references while browsing in support of their answers. We train and evaluate our models on ELI5, a dataset of questions asked by Reddit users. Our best model is obtained by fine-tuning GPT-3 using behavior cloning, and then performing rejection sampling against a reward model trained to predict human preferences. This model's answers are preferred by humans 56% of the time to those of our human demonstrators, and 69% of the time to the highest-voted answer from Reddit.

Over the past several years, across the globe, there has been an increase in people seeking care in emergency departments (EDs). ED resources, including nurse staffing, are strained by such increases in patient volume. Accurate forecasting of incoming patient volume in emergency departments (ED) is crucial for efficient utilization and allocation of ED resources. Working with a suburban ED in the Pacific Northwest, we developed a tool powered by machine learning models, to forecast ED arrivals and ED patient volume to assist end-users, such as ED nurses, in resource allocation. In this paper, we discuss the results from our predictive models, the challenges, and the learnings from users' experiences with the tool in active clinical deployment in a real world setting.

We present Visuelle 2.0, the first dataset useful for facing diverse prediction problems that a fast-fashion company has to manage routinely. Furthermore, we demonstrate how the use of computer vision is substantial in this scenario. Visuelle 2.0 contains data for 6 seasons / 5355 clothing products of Nuna Lie, a famous Italian company with hundreds of shops located in different areas within the country. In particular, we focus on a specific prediction problem, namely short-observation new product sale forecasting (SO-fore). SO-fore assumes that the season has started and a set of new products is on the shelves of the different stores. The goal is to forecast the sales for a particular horizon, given a short, available past (few weeks), since no earlier statistics are available. To be successful, SO-fore approaches should capture this short past and exploit other modalities or exogenous data. To these aims, Visuelle 2.0 is equipped with disaggregated data at the item-shop level and multi-modal information for each clothing item, allowing computer vision approaches to come into play. The main message that we deliver is that the use of image data with deep networks boosts performances obtained when using the time series in long-term forecasting scenarios, ameliorating the WAPE and MAE by up to 5.48% and 7% respectively compared to competitive baseline methods. The dataset is available at https://humaticslab.github.io/forecasting/visuelle

We show that a GPT-3 model can learn to express uncertainty about its own answers in natural language -- without use of model logits. When given a question, the model generates both an answer and a level of confidence (e.g. "90% confidence" or "high confidence"). These levels map to probabilities that are well calibrated. The model also remains moderately calibrated under distribution shift, and is sensitive to uncertainty in its own answers, rather than imitating human examples. To our knowledge, this is the first time a model has been shown to express calibrated uncertainty about its own answers in natural language. For testing calibration, we introduce the CalibratedMath suite of tasks. We compare the calibration of uncertainty expressed in words ("verbalized probability") to uncertainty extracted from model logits. Both kinds of uncertainty are capable of generalizing calibration under distribution shift. We also provide evidence that GPT-3's ability to generalize calibration depends on pre-trained latent representations that correlate with epistemic uncertainty over its answers.

We tasked 16 state-of-the-art large language models (LLMs) with estimating the likelihood of Artificial General Intelligence (AGI) emerging by 2030. To assess the quality of these forecasts, we implemented an automated peer review process (LLM-PR). The LLMs' estimates varied widely, ranging from 3% (Reka- Core) to 47.6% (GPT-4o), with a median of 12.5%. These estimates closely align with a recent expert survey that projected a 10% likelihood of AGI by 2027, underscoring the relevance of LLMs in forecasting complex, speculative scenarios. The LLM-PR process demonstrated strong reliability, evidenced by a high Intraclass Correlation Coefficient (ICC = 0.79), reflecting notable consistency in scoring across the models. Among the models, Pplx-70b-online emerged as the top performer, while Gemini-1.5-pro-api ranked the lowest. A cross-comparison with external benchmarks, such as LMSYS Chatbot Arena, revealed that LLM rankings remained consistent across different evaluation methods, suggesting that existing benchmarks may not encapsulate some of the skills relevant for AGI prediction. We further explored the use of weighting schemes based on external benchmarks, optimizing the alignment of LLMs' predictions with human expert forecasts. This analysis led to the development of a new, 'AGI benchmark' designed to highlight performance differences in AGI-related tasks. Our findings offer insights into LLMs' capabilities in speculative, interdisciplinary forecasting tasks and emphasize the growing need for innovative evaluation frameworks for assessing AI performance in complex, uncertain real-world scenarios.

Predicting future stock prices and their movement patterns is a complex problem. Hence, building a portfolio of capital assets using the predicted prices to achieve the optimization between its return and risk is an even more difficult task. This work has carried out an analysis of the time series of the historical prices of the top five stocks from the nine different sectors of the Indian stock market from January 1, 2016, to December 31, 2020. Optimum portfolios are built for each of these sectors. For predicting future stock prices, a long-and-short-term memory (LSTM) model is also designed and fine-tuned. After five months of the portfolio construction, the actual and the predicted returns and risks of each portfolio are computed. The predicted and the actual returns of each portfolio are found to be high, indicating the high precision of the LSTM model.

Predicting case outcomes is useful but still an extremely hard task for attorneys and other Law professionals. It is not easy to search case information to extract valuable information as this requires dealing with huge data sets and their complexity. For instance, the complexity of Brazil legal system along with the high litigation rates makes this problem even harder. This paper introduces an approach for predicting Brazilian court decisions which is also able to predict whether the decision will be unanimous. We developed a working prototype which performs 79% of accuracy (F1-score) on a data set composed of 4,043 cases from a Brazilian court. To our knowledge, this is the first study to forecast judge decisions in Brazil.

Prediction sets have recently been shown to be a promising strategy for quantifying the uncertainty of deep neural networks in a way that provides theoretical guarantees. However, existing techniques have largely targeted settings where the space of labels is simple, so prediction sets can be arbitrary subsets of labels. For structured prediction problems where the space of labels is exponential in size, even prediction sets containing a small fraction of all labels can be exponentially large. In the context of code generation, we propose a solution that considers a restricted set of prediction sets that can compactly be represented as partial programs, which are programs with portions replaced with holes. Given a trained code generation model, our algorithm leverages a programming language's abstract syntax tree to generate a set of programs such that the correct program is in the set with high-confidence. Valuable applications of our algorithm include a Codex-style code generator with holes in uncertain parts of the generated code, which provides a partial program with theoretical guarantees. We evaluate our approach on PICARD (a T5 model for SQL semantic parsing) and Codex (a GPT model for over a dozen programming languages, including Python), demonstrating that our approach generates compact PAC prediction sets. This is the first research contribution that generates PAC prediction sets for generative code models.

In this article, we describe how you can perform end-to-end fact-checking in over 100 languages using Factiverse AI models. We also show through an experimental benchmark that fine-tuned models tailored for fact-checking tasks outperform Large Language Models such as GPT-4, GPT-3.5-Turbo, and Mistral-7b.

Recent progress in neural forecasting accelerated improvements in the performance of large-scale forecasting systems. Yet, long-horizon forecasting remains a very difficult task. Two common challenges afflicting the task are the volatility of the predictions and their computational complexity. We introduce N-HiTS, a model which addresses both challenges by incorporating novel hierarchical interpolation and multi-rate data sampling techniques. These techniques enable the proposed method to assemble its predictions sequentially, emphasizing components with different frequencies and scales while decomposing the input signal and synthesizing the forecast. We prove that the hierarchical interpolation technique can efficiently approximate arbitrarily long horizons in the presence of smoothness. Additionally, we conduct extensive large-scale dataset experiments from the long-horizon forecasting literature, demonstrating the advantages of our method over the state-of-the-art methods, where N-HiTS provides an average accuracy improvement of almost 20% over the latest Transformer architectures while reducing the computation time by an order of magnitude (50 times). Our code is available at bit.ly/3VA5DoT

We propose a new test to measure a text model's multitask accuracy. The test covers 57 tasks including elementary mathematics, US history, computer science, law, and more. To attain high accuracy on this test, models must possess extensive world knowledge and problem solving ability. We find that while most recent models have near random-chance accuracy, the very largest GPT-3 model improves over random chance by almost 20 percentage points on average. However, on every one of the 57 tasks, the best models still need substantial improvements before they can reach expert-level accuracy. Models also have lopsided performance and frequently do not know when they are wrong. Worse, they still have near-random accuracy on some socially important subjects such as morality and law. By comprehensively evaluating the breadth and depth of a model's academic and professional understanding, our test can be used to analyze models across many tasks and to identify important shortcomings.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

Our research aims to find the best model that uses companies projections and sector performances and how the given company fares accordingly to correctly predict equity share prices for both short and long term goals.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

We introduce WIQA, the first large-scale dataset of "What if..." questions over procedural text. WIQA contains three parts: a collection of paragraphs each describing a process, e.g., beach erosion; a set of crowdsourced influence graphs for each paragraph, describing how one change affects another; and a large (40k) collection of "What if...?" multiple-choice questions derived from the graphs. For example, given a paragraph about beach erosion, would stormy weather result in more or less erosion (or have no effect)? The task is to answer the questions, given their associated paragraph. WIQA contains three kinds of questions: perturbations to steps mentioned in the paragraph; external (out-of-paragraph) perturbations requiring commonsense knowledge; and irrelevant (no effect) perturbations. We find that state-of-the-art models achieve 73.8% accuracy, well below the human performance of 96.3%. We analyze the challenges, in particular tracking chains of influences, and present the dataset as an open challenge to the community.

Many businesses and industries nowadays rely on large quantities of time series data making time series forecasting an important research area. Global forecasting models that are trained across sets of time series have shown a huge potential in providing accurate forecasts compared with the traditional univariate forecasting models that work on isolated series. However, there are currently no comprehensive time series archives for forecasting that contain datasets of time series from similar sources available for the research community to evaluate the performance of new global forecasting algorithms over a wide variety of datasets. In this paper, we present such a comprehensive time series forecasting archive containing 20 publicly available time series datasets from varied domains, with different characteristics in terms of frequency, series lengths, and inclusion of missing values. We also characterise the datasets, and identify similarities and differences among them, by conducting a feature analysis. Furthermore, we present the performance of a set of standard baseline forecasting methods over all datasets across eight error metrics, for the benefit of researchers using the archive to benchmark their forecasting algorithms.

Language models (LMs) can make a correct prediction based on many possible signals in a prompt, not all corresponding to recall of factual associations. However, current interpretations of LMs fail to take this into account. For example, given the query "Astrid Lindgren was born in" with the corresponding completion "Sweden", no difference is made between whether the prediction was based on knowing where the author was born or assuming that a person with a Swedish-sounding name was born in Sweden. In this paper, we present a model-specific recipe - PrISM - for constructing datasets with examples of four different prediction scenarios: generic language modeling, guesswork, heuristics recall and exact fact recall. We apply two popular interpretability methods to the scenarios: causal tracing (CT) and information flow analysis. We find that both yield distinct results for each scenario. Results for exact fact recall and generic language modeling scenarios confirm previous conclusions about the importance of mid-range MLP sublayers for fact recall, while results for guesswork and heuristics indicate a critical role of late last token position MLP sublayers. In summary, we contribute resources for a more extensive and granular study of fact completion in LMs, together with analyses that provide a more nuanced understanding of how LMs process fact-related queries.

Forecasting future world events is a challenging but valuable task. Forecasts of climate, geopolitical conflict, pandemics and economic indicators help shape policy and decision making. In these domains, the judgment of expert humans contributes to the best forecasts. Given advances in language modeling, can these forecasts be automated? To this end, we introduce Autocast, a dataset containing thousands of forecasting questions and an accompanying news corpus. Questions are taken from forecasting tournaments, ensuring high quality, real-world importance, and diversity. The news corpus is organized by date, allowing us to precisely simulate the conditions under which humans made past forecasts (avoiding leakage from the future). Motivated by the difficulty of forecasting numbers across orders of magnitude (e.g. global cases of COVID-19 in 2022), we also curate IntervalQA, a dataset of numerical questions and metrics for calibration. We test language models on our forecasting task and find that performance is far below a human expert baseline. However, performance improves with increased model size and incorporation of relevant information from the news corpus. In sum, Autocast poses a novel challenge for large language models and improved performance could bring large practical benefits.

Low precision training and inference affect both the quality and cost of language models, but current scaling laws do not account for this. In this work, we devise "precision-aware" scaling laws for both training and inference. We propose that training in lower precision reduces the model's "effective parameter count," allowing us to predict the additional loss incurred from training in low precision and post-train quantization. For inference, we find that the degradation introduced by post-training quantization increases as models are trained on more data, eventually making additional pretraining data actively harmful. For training, our scaling laws allow us to predict the loss of a model with different parts in different precisions, and suggest that training larger models in lower precision may be compute optimal. We unify the scaling laws for post and pretraining quantization to arrive at a single functional form that predicts degradation from training and inference in varied precisions. We fit on over 465 pretraining runs and validate our predictions on model sizes up to 1.7B parameters trained on up to 26B tokens.

We investigate the problem of determining the predictive confidence (or, conversely, uncertainty) of a neural classifier through the lens of low-resource languages. By training models on sub-sampled datasets in three different languages, we assess the quality of estimates from a wide array of approaches and their dependence on the amount of available data. We find that while approaches based on pre-trained models and ensembles achieve the best results overall, the quality of uncertainty estimates can surprisingly suffer with more data. We also perform a qualitative analysis of uncertainties on sequences, discovering that a model's total uncertainty seems to be influenced to a large degree by its data uncertainty, not model uncertainty. All model implementations are open-sourced in a software package.

Large language models (LLMs) have become increasingly prevalent in our daily lives, leading to an expectation for LLMs to be trustworthy -- - both accurate and well-calibrated (the prediction confidence should align with its ground truth correctness likelihood). Nowadays, fine-tuning has become the most popular method for adapting a model to practical usage by significantly increasing accuracy on downstream tasks. Despite the great accuracy it achieves, we found fine-tuning is still far away from satisfactory trustworthiness due to "tuning-induced mis-calibration". In this paper, we delve deeply into why and how mis-calibration exists in fine-tuned models, and how distillation can alleviate the issue. Then we further propose a brand new method named Efficient Trustworthy Distillation (FIRST), which utilizes a small portion of teacher's knowledge to obtain a reliable language model in a cost-efficient way. Specifically, we identify the "concentrated knowledge" phenomenon during distillation, which can significantly reduce the computational burden. Then we apply a "trustworthy maximization" process to optimize the utilization of this small portion of concentrated knowledge before transferring it to the student. Experimental results demonstrate the effectiveness of our method, where better accuracy (+2.3%) and less mis-calibration (-10%) are achieved on average across both in-domain and out-of-domain scenarios, indicating better trustworthiness.

Machine learning models always make a prediction, even when it is likely to be inaccurate. This behavior should be avoided in many decision support applications, where mistakes can have severe consequences. Albeit already studied in 1970, machine learning with rejection recently gained interest. This machine learning subfield enables machine learning models to abstain from making a prediction when likely to make a mistake. This survey aims to provide an overview on machine learning with rejection. We introduce the conditions leading to two types of rejection, ambiguity and novelty rejection, which we carefully formalize. Moreover, we review and categorize strategies to evaluate a model's predictive and rejective quality. Additionally, we define the existing architectures for models with rejection and describe the standard techniques for learning such models. Finally, we provide examples of relevant application domains and show how machine learning with rejection relates to other machine learning research areas.

AI emulators for forecasting have emerged as powerful tools that can outperform conventional numerical predictions. The next frontier is to build emulators for long-term climate projections with robust skill across a wide range of spatiotemporal scales, a particularly important goal for the ocean. Our work builds a skillful global emulator of the ocean component of a state-of-the-art climate model. We emulate key ocean variables, sea surface height, horizontal velocities, temperature, and salinity, across their full depth. We use a modified ConvNeXt UNet architecture trained on multidepth levels of ocean data. We show that the ocean emulator - Samudra - which exhibits no drift relative to the truth, can reproduce the depth structure of ocean variables and their interannual variability. Samudra is stable for centuries and 150 times faster than the original ocean model. Samudra struggles to capture the correct magnitude of the forcing trends and simultaneously remains stable, requiring further work.

Effective interlocutors account for the uncertain goals, beliefs, and emotions of others. But even the best human conversationalist cannot perfectly anticipate the trajectory of a dialogue. How well can language models represent inherent uncertainty in conversations? We propose FortUne Dial, an expansion of the long-standing "conversation forecasting" task: instead of just accuracy, evaluation is conducted with uncertainty-aware metrics, effectively enabling abstention on individual instances. We study two ways in which language models potentially represent outcome uncertainty (internally, using scores and directly, using tokens) and propose fine-tuning strategies to improve calibration of both representations. Experiments on eight difficult negotiation corpora demonstrate that our proposed fine-tuning strategies (a traditional supervision strategy and an off-policy reinforcement learning strategy) can calibrate smaller open-source models to compete with pre-trained models 10x their size.

A fundamental open challenge in modern LLM scaling is the lack of understanding around emergent capabilities. In particular, language model pretraining loss is known to be highly predictable as a function of compute. However, downstream capabilities are far less predictable -- sometimes even exhibiting emergent jumps -- which makes it challenging to anticipate the capabilities of future models. In this work, we first pose the task of emergence prediction: given access to current LLMs that have random few-shot accuracy on a task, can we predict whether future models (GPT-N+1) will have non-trivial accuracy on that task? We then discover a simple insight for this problem: finetuning LLMs on a given task can shift the point in scaling at which emergence occurs towards less capable models. To operationalize this insight, we can finetune LLMs with varying amounts of data and fit a parametric function that predicts when emergence will occur (i.e., "emergence laws"). We validate this approach using four standard NLP benchmarks where large-scale open-source LLMs already demonstrate emergence (MMLU, GSM8K, CommonsenseQA, and CoLA). Using only small-scale LLMs, we find that, in some cases, we can accurately predict whether models trained with up to 4x more compute have emerged. Finally, we present a case study of two realistic uses for emergence prediction.

Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy, but cannot directly use historical weather data to improve the underlying model. We introduce a machine learning-based method called "GraphCast", which can be trained directly from reanalysis data. It predicts hundreds of weather variables, over 10 days at 0.25 degree resolution globally, in under one minute. We show that GraphCast significantly outperforms the most accurate operational deterministic systems on 90% of 1380 verification targets, and its forecasts support better severe event prediction, including tropical cyclones, atmospheric rivers, and extreme temperatures. GraphCast is a key advance in accurate and efficient weather forecasting, and helps realize the promise of machine learning for modeling complex dynamical systems.

If machine learning models were to achieve superhuman abilities at various reasoning or decision-making tasks, how would we go about evaluating such models, given that humans would necessarily be poor proxies for ground truth? In this paper, we propose a framework for evaluating superhuman models via consistency checks. Our premise is that while the correctness of superhuman decisions may be impossible to evaluate, we can still surface mistakes if the model's decisions fail to satisfy certain logical, human-interpretable rules. We instantiate our framework on three tasks where correctness of decisions is hard to evaluate due to either superhuman model abilities, or to otherwise missing ground truth: evaluating chess positions, forecasting future events, and making legal judgments. We show that regardless of a model's (possibly superhuman) performance on these tasks, we can discover logical inconsistencies in decision making. For example: a chess engine assigning opposing valuations to semantically identical boards; GPT-4 forecasting that sports records will evolve non-monotonically over time; or an AI judge assigning bail to a defendant only after we add a felony to their criminal record.

Language Models [LMs] are now playing an increasingly large role in information generation and synthesis; the representation of scientific knowledge in these systems needs to be highly accurate. A prime challenge is hallucination; that is, generating apparently plausible but actually false information, including invented citations and nonexistent research papers. This kind of inaccuracy is dangerous in all the domains that require high levels of factual correctness, such as academia and education. This work presents a pipeline for evaluating the frequency with which language models hallucinate in generating responses in the scientific literature. We propose ArxEval, an evaluation pipeline with two tasks using ArXiv as a repository: Jumbled Titles and Mixed Titles. Our evaluation includes fifteen widely used language models and provides comparative insights into their reliability in handling scientific literature.

Catastrophic regime shifts in complex natural systems may be averted through advanced detection. Recent work has provided a proof-of-principle that many systems approaching a catastrophic transition may be identified through the lens of early warning indicators such as rising variance or increased return times. Despite widespread appreciation of the difficulties and uncertainty involved in such forecasts, proposed methods hardly ever characterize their expected error rates. Without the benefits of replicates, controls, or hindsight, applications of these approaches must quantify how reliable different indicators are in avoiding false alarms, and how sensitive they are to missing subtle warning signs. We propose a model based approach in order to quantify this trade-off between reliability and sensitivity and allow comparisons between different indicators. We show these error rates can be quite severe for common indicators even under favorable assumptions, and also illustrate how a model-based indicator can improve this performance. We demonstrate how the performance of an early warning indicator varies in different data sets, and suggest that uncertainty quantification become a more central part of early warning predictions.

We report the development of GPT-4, a large-scale, multimodal model which can accept image and text inputs and produce text outputs. While less capable than humans in many real-world scenarios, GPT-4 exhibits human-level performance on various professional and academic benchmarks, including passing a simulated bar exam with a score around the top 10% of test takers. GPT-4 is a Transformer-based model pre-trained to predict the next token in a document. The post-training alignment process results in improved performance on measures of factuality and adherence to desired behavior. A core component of this project was developing infrastructure and optimization methods that behave predictably across a wide range of scales. This allowed us to accurately predict some aspects of GPT-4's performance based on models trained with no more than 1/1,000th the compute of GPT-4.

In this paper, we tackle the important yet under-investigated problem of making long-horizon prediction of event sequences. Existing state-of-the-art models do not perform well at this task due to their autoregressive structure. We propose HYPRO, a hybridly normalized probabilistic model that naturally fits this task: its first part is an autoregressive base model that learns to propose predictions; its second part is an energy function that learns to reweight the proposals such that more realistic predictions end up with higher probabilities. We also propose efficient training and inference algorithms for this model. Experiments on multiple real-world datasets demonstrate that our proposed HYPRO model can significantly outperform previous models at making long-horizon predictions of future events. We also conduct a range of ablation studies to investigate the effectiveness of each component of our proposed methods.

Large Language Models are trained on vast amounts of text from the internet, which contains both factual and misleading information about the world. Can language models discern truth from falsehood in this contradicting data? Expanding on the view that LLMs can model different agents producing the corpora, we hypothesize that they can cluster truthful text by modeling a truthful persona: a group of agents that are likely to produce truthful text and share similar features. For example, trustworthy sources like Wikipedia and Science usually use formal writing styles and make consistent claims. By modeling this persona, LLMs can generalize truthfulness beyond the specific contexts in which each agent generated the training text. For example, the model can infer that the agent "Wikipedia" will behave truthfully on topics that were only generated by "Science" because they share a persona. We first show evidence for the persona hypothesis via two observations: (1) we can probe whether a model's answer will be truthful before it is generated; (2) finetuning a model on a set of facts improves its truthfulness on unseen topics. Next, using arithmetics as a synthetic environment, we show that language models can separate true and false statements, and generalize truthfulness across agents; but only if agents in the training data share a truthful generative process that enables the creation of a truthful persona. Overall, our findings suggest that models can exploit hierarchical structures in the data to learn abstract concepts like truthfulness.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

The surprisingly likely criterion in the seminal work of Prelec (the Bayesian Truth Serum) guarantees truthfulness in a game-theoretic multi-agent setting, by rewarding rational agents to maximise the expected information gain with their answers w.r.t. their probabilistic beliefs. We investigate the relevance of a similar criterion for responses of LLMs. We hypothesize that if the surprisingly likely criterion works in LLMs, under certain conditions, the responses that maximize the reward under this criterion should be more accurate than the responses that only maximize the posterior probability. Using benchmarks including the TruthfulQA benchmark and using openly available LLMs: GPT-2 and LLaMA-2, we show that the method indeed improves the accuracy significantly (for example, upto 24 percentage points aggregate improvement on TruthfulQA and upto 70 percentage points improvement on individual categories of questions).

We present a novel Transformer-based multi-agent system for simulating the judicial rulings of the 2010-2016 Supreme Court of the United States. We train nine separate models with the respective authored opinions of each supreme justice active ca. 2015 and test the resulting system on 96 real-world cases. We find our system predicts the decisions of the real-world Supreme Court with better-than-random accuracy. We further find a correlation between model accuracy with respect to individual justices and their alignment between legal conservatism & liberalism. Our methods and results hold significance for researchers interested in using language models to simulate politically-charged discourse between multiple agents.

Designing robust systems for precise prediction of future prices of stocks has always been considered a very challenging research problem. Even more challenging is to build a system for constructing an optimum portfolio of stocks based on the forecasted future stock prices. We present a deep learning-based regression model built on a long-and-short-term memory network (LSTM) network that automatically scraps the web and extracts historical stock prices based on a stock's ticker name for a specified pair of start and end dates, and forecasts the future stock prices. We deploy the model on 75 significant stocks chosen from 15 critical sectors of the Indian stock market. For each of the stocks, the model is evaluated for its forecast accuracy. Moreover, the predicted values of the stock prices are used as the basis for investment decisions, and the returns on the investments are computed. Extensive results are presented on the performance of the model. The analysis of the results demonstrates the efficacy and effectiveness of the system and enables us to compare the profitability of the sectors from the point of view of the investors in the stock market.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

Language models have demonstrated remarkable performance in solving reasoning tasks; however, even the strongest models still occasionally make reasoning mistakes. Recently, there has been active research aimed at improving reasoning accuracy, particularly by using pretrained language models to "self-correct" their mistakes via multi-round prompting. In this paper, we follow this line of work but focus on understanding the usefulness of incorporating "error-correction" data directly into the pretraining stage. This data consists of erroneous solution steps immediately followed by their corrections. Using a synthetic math dataset, we show promising results: this type of pretrain data can help language models achieve higher reasoning accuracy directly (i.e., through simple auto-regression, without multi-round prompting) compared to pretraining on the same amount of error-free data. We also delve into many details, such as (1) how this approach differs from beam search, (2) how such data can be prepared, (3) whether masking is needed on the erroneous tokens, (4) the amount of error required, (5) whether such data can be deferred to the fine-tuning stage, and many others.

The rise of accurate machine learning methods for weather forecasting is creating radical new possibilities for modeling the atmosphere. In the time of climate change, having access to high-resolution forecasts from models like these is also becoming increasingly vital. While most existing Neural Weather Prediction (NeurWP) methods focus on global forecasting, an important question is how these techniques can be applied to limited area modeling. In this work we adapt the graph-based NeurWP approach to the limited area setting and propose a multi-scale hierarchical model extension. Our approach is validated by experiments with a local model for the Nordic region.

Prediction of stock prices plays a significant role in aiding the decision-making of investors. Considering its importance, a growing literature has emerged trying to forecast stock prices with improved accuracy. In this study, we introduce an innovative approach for forecasting stock prices with greater accuracy. We incorporate external economic environment-related information along with stock prices. In our novel approach, we improve the performance of stock price prediction by taking into account variations due to future expected macroeconomic policy changes as investors adjust their current behavior ahead of time based on expected future macroeconomic policy changes. Furthermore, we incorporate macroeconomic variables along with historical stock prices to make predictions. Results from this strongly support the inclusion of future economic policy changes along with current macroeconomic information. We confirm the supremacy of our method over the conventional approach using several tree-based machine-learning algorithms. Results are strongly conclusive across various machine learning models. Our preferred model outperforms the conventional approach with an RMSE value of 1.61 compared to an RMSE value of 1.75 from the conventional approach.