Daily Papers

Part-prototype networks (e.g., ProtoPNet, ProtoTree and ProtoPool) have attracted broad research interest for their intrinsic interpretability and comparable accuracy to non-interpretable counterparts. However, recent works find that the interpretability from prototypes is fragile, due to the semantic gap between the similarities in the feature space and that in the input space. In this work, we strive to address this challenge by making the first attempt to quantitatively and objectively evaluate the interpretability of the part-prototype networks. Specifically, we propose two evaluation metrics, termed as consistency score and stability score, to evaluate the explanation consistency across images and the explanation robustness against perturbations, respectively, both of which are essential for explanations taken into practice. Furthermore, we propose an elaborated part-prototype network with a shallow-deep feature alignment (SDFA) module and a score aggregation (SA) module to improve the interpretability of prototypes. We conduct systematical evaluation experiments and provide substantial discussions to uncover the interpretability of existing part-prototype networks. Experiments on three benchmarks across nine architectures demonstrate that our model achieves significantly superior performance to the state of the art, in both the accuracy and interpretability. Codes are available at https://github.com/hqhQAQ/EvalProtoPNet.

Prototypical part network (ProtoPNet) methods have been designed to achieve interpretable classification by associating predictions with a set of training prototypes, which we refer to as trivial prototypes because they are trained to lie far from the classification boundary in the feature space. Note that it is possible to make an analogy between ProtoPNet and support vector machine (SVM) given that the classification from both methods relies on computing similarity with a set of training points (i.e., trivial prototypes in ProtoPNet, and support vectors in SVM). However, while trivial prototypes are located far from the classification boundary, support vectors are located close to this boundary, and we argue that this discrepancy with the well-established SVM theory can result in ProtoPNet models with inferior classification accuracy. In this paper, we aim to improve the classification of ProtoPNet with a new method to learn support prototypes that lie near the classification boundary in the feature space, as suggested by the SVM theory. In addition, we target the improvement of classification results with a new model, named ST-ProtoPNet, which exploits our support prototypes and the trivial prototypes to provide more effective classification. Experimental results on CUB-200-2011, Stanford Cars, and Stanford Dogs datasets demonstrate that ST-ProtoPNet achieves state-of-the-art classification accuracy and interpretability results. We also show that the proposed support prototypes tend to be better localised in the object of interest rather than in the background region.

When we are faced with challenging image classification tasks, we often explain our reasoning by dissecting the image, and pointing out prototypical aspects of one class or another. The mounting evidence for each of the classes helps us make our final decision. In this work, we introduce a deep network architecture -- prototypical part network (ProtoPNet), that reasons in a similar way: the network dissects the image by finding prototypical parts, and combines evidence from the prototypes to make a final classification. The model thus reasons in a way that is qualitatively similar to the way ornithologists, physicians, and others would explain to people on how to solve challenging image classification tasks. The network uses only image-level labels for training without any annotations for parts of images. We demonstrate our method on the CUB-200-2011 dataset and the Stanford Cars dataset. Our experiments show that ProtoPNet can achieve comparable accuracy with its analogous non-interpretable counterpart, and when several ProtoPNets are combined into a larger network, it can achieve an accuracy that is on par with some of the best-performing deep models. Moreover, ProtoPNet provides a level of interpretability that is absent in other interpretable deep models.

Prototype-based classification learning methods are known to be inherently interpretable. However, this paradigm suffers from major limitations compared to deep models, such as lower performance. This led to the development of the so-called deep Prototype-Based Networks (PBNs), also known as prototypical parts models. In this work, we analyze these models with respect to different properties, including interpretability. In particular, we focus on the Classification-by-Components (CBC) approach, which uses a probabilistic model to ensure interpretability and can be used as a shallow or deep architecture. We show that this model has several shortcomings, like creating contradicting explanations. Based on these findings, we propose an extension of CBC that solves these issues. Moreover, we prove that this extension has robustness guarantees and derive a loss that optimizes robustness. Additionally, our analysis shows that most (deep) PBNs are related to (deep) RBF classifiers, which implies that our robustness guarantees generalize to shallow RBF classifiers. The empirical evaluation demonstrates that our deep PBN yields state-of-the-art classification accuracy on different benchmarks while resolving the interpretability shortcomings of other approaches. Further, our shallow PBN variant outperforms other shallow PBNs while being inherently interpretable and exhibiting provable robustness guarantees.

Deep neural networks are widely used for classification. These deep models often suffer from a lack of interpretability -- they are particularly difficult to understand because of their non-linear nature. As a result, neural networks are often treated as "black box" models, and in the past, have been trained purely to optimize the accuracy of predictions. In this work, we create a novel network architecture for deep learning that naturally explains its own reasoning for each prediction. This architecture contains an autoencoder and a special prototype layer, where each unit of that layer stores a weight vector that resembles an encoded training input. The encoder of the autoencoder allows us to do comparisons within the latent space, while the decoder allows us to visualize the learned prototypes. The training objective has four terms: an accuracy term, a term that encourages every prototype to be similar to at least one encoded input, a term that encourages every encoded input to be close to at least one prototype, and a term that encourages faithful reconstruction by the autoencoder. The distances computed in the prototype layer are used as part of the classification process. Since the prototypes are learned during training, the learned network naturally comes with explanations for each prediction, and the explanations are loyal to what the network actually computes.

The lack of transparency of Deep Neural Networks continues to be a limitation that severely undermines their reliability and usage in high-stakes applications. Promising approaches to overcome such limitations are Prototype-Based Self-Explainable Neural Networks (PSENNs), whose predictions rely on the similarity between the input at hand and a set of prototypical representations of the output classes, offering therefore a deep, yet transparent-by-design, architecture. So far, such models have been designed by considering pointwise estimates for the prototypes, which remain fixed after the learning phase of the model. In this paper, we introduce a probabilistic reformulation of PSENNs, called Prob-PSENN, which replaces point estimates for the prototypes with probability distributions over their values. This provides not only a more flexible framework for an end-to-end learning of prototypes, but can also capture the explanatory uncertainty of the model, which is a missing feature in previous approaches. In addition, since the prototypes determine both the explanation and the prediction, Prob-PSENNs allow us to detect when the model is making uninformed or uncertain predictions, and to obtain valid explanations for them. Our experiments demonstrate that Prob-PSENNs provide more meaningful and robust explanations than their non-probabilistic counterparts, thus enhancing the explainability and reliability of the models.

Prototype-based methods use interpretable representations to address the black-box nature of deep learning models, in contrast to post-hoc explanation methods that only approximate such models. We propose the Neural Prototype Tree (ProtoTree), an intrinsically interpretable deep learning method for fine-grained image recognition. ProtoTree combines prototype learning with decision trees, and thus results in a globally interpretable model by design. Additionally, ProtoTree can locally explain a single prediction by outlining a decision path through the tree. Each node in our binary tree contains a trainable prototypical part. The presence or absence of this learned prototype in an image determines the routing through a node. Decision making is therefore similar to human reasoning: Does the bird have a red throat? And an elongated beak? Then it's a hummingbird! We tune the accuracy-interpretability trade-off using ensemble methods, pruning and binarizing. We apply pruning without sacrificing accuracy, resulting in a small tree with only 8 learned prototypes along a path to classify a bird from 200 species. An ensemble of 5 ProtoTrees achieves competitive accuracy on the CUB-200- 2011 and Stanford Cars data sets. Code is available at https://github.com/M-Nauta/ProtoTree

Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.

Designing architectures for deep neural networks requires expert knowledge and substantial computation time. We propose a technique to accelerate architecture selection by learning an auxiliary HyperNet that generates the weights of a main model conditioned on that model's architecture. By comparing the relative validation performance of networks with HyperNet-generated weights, we can effectively search over a wide range of architectures at the cost of a single training run. To facilitate this search, we develop a flexible mechanism based on memory read-writes that allows us to define a wide range of network connectivity patterns, with ResNet, DenseNet, and FractalNet blocks as special cases. We validate our method (SMASH) on CIFAR-10 and CIFAR-100, STL-10, ModelNet10, and Imagenet32x32, achieving competitive performance with similarly-sized hand-designed networks. Our code is available at https://github.com/ajbrock/SMASH

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.

Recent advances in Neural Architecture Search (NAS) which extract specialized hardware-aware configurations (a.k.a. "sub-networks") from a hardware-agnostic "super-network" have become increasingly popular. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still largely under-explored. For example, some recent network morphism techniques allow a super-network to be trained once and then have hardware-specific networks extracted from it as needed. These methods decouple the super-network training from the sub-network search and thus decrease the computational burden of specializing to different hardware platforms. We propose a comprehensive system that automatically and efficiently finds sub-networks from a pre-trained super-network that are optimized to different performance metrics and hardware configurations. By combining novel search tactics and algorithms with intelligent use of predictors, we significantly decrease the time needed to find optimal sub-networks from a given super-network. Further, our approach does not require the super-network to be refined for the target task a priori, thus allowing it to interface with any super-network. We demonstrate through extensive experiments that our system works seamlessly with existing state-of-the-art super-network training methods in multiple domains. Moreover, we show how novel search tactics paired with evolutionary algorithms can accelerate the search process for ResNet50, MobileNetV3 and Transformer while maintaining objective space Pareto front diversity and demonstrate an 8x faster search result than the state-of-the-art Bayesian optimization WeakNAS approach.

Most real-world networks are noisy and incomplete samples from an unknown target distribution. Refining them by correcting corruptions or inferring unobserved regions typically improves downstream performance. Inspired by the impressive generative capabilities that have been used to correct corruptions in images, and the similarities between "in-painting" and filling in missing nodes and edges conditioned on the observed graph, we propose a novel graph generative framework, SGDM, which is based on subgraph diffusion. Our framework not only improves the scalability and fidelity of graph diffusion models, but also leverages the reverse process to perform novel, conditional generation tasks. In particular, through extensive empirical analysis and a set of novel metrics, we demonstrate that our proposed model effectively supports the following refinement tasks for partially observable networks: T1: denoising extraneous subgraphs, T2: expanding existing subgraphs and T3: performing "style" transfer by regenerating a particular subgraph to match the characteristics of a different node or subgraph.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Graph Neural Networks (GNNs) have greatly advanced the semi-supervised node classification task on graphs. The majority of existing GNNs are trained in an end-to-end manner that can be viewed as tackling a bi-level optimization problem. This process is often inefficient in computation and memory usage. In this work, we propose a new optimization framework for semi-supervised learning on graphs. The proposed framework can be conveniently solved by the alternating optimization algorithms, resulting in significantly improved efficiency. Extensive experiments demonstrate that the proposed method can achieve comparable or better performance with state-of-the-art baselines while it has significantly better computation and memory efficiency.

This paper proposes a cross-modal distillation framework, PartDistill, which transfers 2D knowledge from vision-language models (VLMs) to facilitate 3D shape part segmentation. PartDistill addresses three major challenges in this task: the lack of 3D segmentation in invisible or undetected regions in the 2D projections, inaccurate and inconsistent 2D predictions by VLMs, and the lack of knowledge accumulation across different 3D shapes. PartDistill consists of a teacher network that uses a VLM to make 2D predictions and a student network that learns from the 2D predictions while extracting geometrical features from multiple 3D shapes to carry out 3D part segmentation. A bi-directional distillation, including forward and backward distillations, is carried out within the framework, where the former forward distills the 2D predictions to the student network, and the latter improves the quality of the 2D predictions, which subsequently enhances the final 3D part segmentation. Moreover, PartDistill can exploit generative models that facilitate effortless 3D shape creation for generating knowledge sources to be distilled. Through extensive experiments, PartDistill boosts the existing methods with substantial margins on widely used ShapeNetPart and PartE datasets, by more than 15% and 12% higher mIoU scores, respectively.

Recently, graph neural networks (GNNs) have shown prominent performance in semi-supervised node classification by leveraging knowledge from the graph database. However, most existing GNNs follow the homophily assumption, where connected nodes are more likely to exhibit similar feature distributions and the same labels, and such an assumption has proven to be vulnerable in a growing number of practical applications. As a supplement, heterophily reflects dissimilarity in connected nodes, which has gained significant attention in graph learning. To this end, data engineers aim to develop a powerful GNN model that can ensure performance under both homophily and heterophily. Despite numerous attempts, most existing GNNs struggle to achieve optimal node representations due to the constraints of undirected graphs. The neglect of directed edges results in sub-optimal graph representations, thereby hindering the capacity of GNNs. To address this issue, we introduce AMUD, which quantifies the relationship between node profiles and topology from a statistical perspective, offering valuable insights for Adaptively Modeling the natural directed graphs as the Undirected or Directed graph to maximize the benefits from subsequent graph learning. Furthermore, we propose Adaptive Directed Pattern Aggregation (ADPA) as a new directed graph learning paradigm for AMUD. Empirical studies have demonstrated that AMUD guides efficient graph learning. Meanwhile, extensive experiments on 14 benchmark datasets substantiate the impressive performance of ADPA, outperforming baselines by significant margins of 3.96\%.

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

Neural networks have achieved tremendous success in a large variety of applications. However, their memory footprint and computational demand can render them impractical in application settings with limited hardware or energy resources. In this work, we propose a novel algorithm to find efficient low-rank subnetworks. Remarkably, these subnetworks are determined and adapted already during the training phase and the overall time and memory resources required by both training and evaluating them are significantly reduced. The main idea is to restrict the weight matrices to a low-rank manifold and to update the low-rank factors rather than the full matrix during training. To derive training updates that are restricted to the prescribed manifold, we employ techniques from dynamic model order reduction for matrix differential equations. This allows us to provide approximation, stability, and descent guarantees. Moreover, our method automatically and dynamically adapts the ranks during training to achieve the desired approximation accuracy. The efficiency of the proposed method is demonstrated through a variety of numerical experiments on fully-connected and convolutional networks.

Point cloud is an important type of geometric data structure. Due to its irregular format, most researchers transform such data to regular 3D voxel grids or collections of images. This, however, renders data unnecessarily voluminous and causes issues. In this paper, we design a novel type of neural network that directly consumes point clouds and well respects the permutation invariance of points in the input. Our network, named PointNet, provides a unified architecture for applications ranging from object classification, part segmentation, to scene semantic parsing. Though simple, PointNet is highly efficient and effective. Empirically, it shows strong performance on par or even better than state of the art. Theoretically, we provide analysis towards understanding of what the network has learnt and why the network is robust with respect to input perturbation and corruption.

Neural networks have enabled state-of-the-art approaches to achieve incredible results on computer vision tasks such as object detection. However, such success greatly relies on costly computation resources, which hinders people with cheap devices from appreciating the advanced technology. In this paper, we propose Cross Stage Partial Network (CSPNet) to mitigate the problem that previous works require heavy inference computations from the network architecture perspective. We attribute the problem to the duplicate gradient information within network optimization. The proposed networks respect the variability of the gradients by integrating feature maps from the beginning and the end of a network stage, which, in our experiments, reduces computations by 20% with equivalent or even superior accuracy on the ImageNet dataset, and significantly outperforms state-of-the-art approaches in terms of AP50 on the MS COCO object detection dataset. The CSPNet is easy to implement and general enough to cope with architectures based on ResNet, ResNeXt, and DenseNet. Source code is at https://github.com/WongKinYiu/CrossStagePartialNetworks.

Auxiliary tasks improve the representations learned by deep reinforcement learning agents. Analytically, their effect is reasonably well understood; in practice, however, their primary use remains in support of a main learning objective, rather than as a method for learning representations. This is perhaps surprising given that many auxiliary tasks are defined procedurally, and hence can be treated as an essentially infinite source of information about the environment. Based on this observation, we study the effectiveness of auxiliary tasks for learning rich representations, focusing on the setting where the number of tasks and the size of the agent's network are simultaneously increased. For this purpose, we derive a new family of auxiliary tasks based on the successor measure. These tasks are easy to implement and have appealing theoretical properties. Combined with a suitable off-policy learning rule, the result is a representation learning algorithm that can be understood as extending Mahadevan & Maggioni (2007)'s proto-value functions to deep reinforcement learning -- accordingly, we call the resulting object proto-value networks. Through a series of experiments on the Arcade Learning Environment, we demonstrate that proto-value networks produce rich features that may be used to obtain performance comparable to established algorithms, using only linear approximation and a small number (~4M) of interactions with the environment's reward function.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

We introduce a new function-preserving transformation for efficient neural architecture search. This network transformation allows reusing previously trained networks and existing successful architectures that improves sample efficiency. We aim to address the limitation of current network transformation operations that can only perform layer-level architecture modifications, such as adding (pruning) filters or inserting (removing) a layer, which fails to change the topology of connection paths. Our proposed path-level transformation operations enable the meta-controller to modify the path topology of the given network while keeping the merits of reusing weights, and thus allow efficiently designing effective structures with complex path topologies like Inception models. We further propose a bidirectional tree-structured reinforcement learning meta-controller to explore a simple yet highly expressive tree-structured architecture space that can be viewed as a generalization of multi-branch architectures. We experimented on the image classification datasets with limited computational resources (about 200 GPU-hours), where we observed improved parameter efficiency and better test results (97.70% test accuracy on CIFAR-10 with 14.3M parameters and 74.6% top-1 accuracy on ImageNet in the mobile setting), demonstrating the effectiveness and transferability of our designed architectures.

Sparsely activated neural networks with conditional computation learn to route their inputs through different "expert" subnetworks, providing a form of modularity that densely activated models lack. Despite their possible benefits, models with learned routing often underperform their parameter-matched densely activated counterparts as well as models that use non-learned heuristic routing strategies. In this paper, we hypothesize that these shortcomings stem from the gradient estimation techniques used to train sparsely activated models that use non-differentiable discrete routing decisions. To address this issue, we introduce Soft Merging of Experts with Adaptive Routing (SMEAR), which avoids discrete routing by using a single "merged" expert constructed via a weighted average of all of the experts' parameters. By routing activations through a single merged expert, SMEAR does not incur a significant increase in computational costs and enables standard gradient-based training. We empirically validate that models using SMEAR outperform models that route based on metadata or learn sparse routing through gradient estimation. Furthermore, we provide qualitative analysis demonstrating that the experts learned via SMEAR exhibit a significant amount of specialization. All of the code used in our experiments is publicly available.

The Multi-Prize Lottery Ticket Hypothesis posits that randomly initialized neural networks contain several subnetworks that achieve comparable accuracy to fully trained models of the same architecture. However, current methods require that the network is sufficiently overparameterized. In this work, we propose a modification to two state-of-the-art algorithms (Edge-Popup and Biprop) that finds high-accuracy subnetworks with no additional storage cost or scaling. The algorithm, Iterative Weight Recycling, identifies subsets of important weights within a randomly initialized network for intra-layer reuse. Empirically we show improvements on smaller network architectures and higher prune rates, finding that model sparsity can be increased through the "recycling" of existing weights. In addition to Iterative Weight Recycling, we complement the Multi-Prize Lottery Ticket Hypothesis with a reciprocal finding: high-accuracy, randomly initialized subnetwork's produce diverse masks, despite being generated with the same hyperparameter's and pruning strategy. We explore the landscapes of these masks, which show high variability.

Neural networks have become an increasingly popular tool for solving many real-world problems. They are a general framework for differentiable optimization which includes many other machine learning approaches as special cases. In this thesis we build a category-theoretic formalism around a class of neural networks exemplified by CycleGAN. CycleGAN is a collection of neural networks, closed under composition, whose inductive bias is increased by enforcing composition invariants, i.e. cycle-consistencies. Inspired by Functorial Data Migration, we specify the interconnection of these networks using a categorical schema, and network instances as set-valued functors on this schema. We also frame neural network architectures, datasets, models, and a number of other concepts in a categorical setting and thus show a special class of functors, rather than functions, can be learned using gradient descent. We use the category-theoretic framework to conceive a novel neural network architecture whose goal is to learn the task of object insertion and object deletion in images with unpaired data. We test the architecture on three different datasets and obtain promising results.

In this work, we present a new network design paradigm. Our goal is to help advance the understanding of network design and discover design principles that generalize across settings. Instead of focusing on designing individual network instances, we design network design spaces that parametrize populations of networks. The overall process is analogous to classic manual design of networks, but elevated to the design space level. Using our methodology we explore the structure aspect of network design and arrive at a low-dimensional design space consisting of simple, regular networks that we call RegNet. The core insight of the RegNet parametrization is surprisingly simple: widths and depths of good networks can be explained by a quantized linear function. We analyze the RegNet design space and arrive at interesting findings that do not match the current practice of network design. The RegNet design space provides simple and fast networks that work well across a wide range of flop regimes. Under comparable training settings and flops, the RegNet models outperform the popular EfficientNet models while being up to 5x faster on GPUs.

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose HEI, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are E(3) equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are E(3) equivariant, to accommodate inputs made of multiple parts, each of which exhibits local E(3) symmetry. In practical settings, however, the partitioning into individually transforming regions is unknown a priori. Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-E(3) equivariant point networks. Our primary insight is that functions that are equivariant with respect to a finer partition will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a design where the equivariance approximation error at each layers can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one. We demonstrate the effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise E(3) symmetry into network design, showing a distinct improvement in generalization compared to prior works for both classification and segmentation tasks.

Decentralized training of deep neural networks has attracted significant attention for its theoretically superior scalability over synchronous data-parallel methods like All-Reduce. However, realizing this potential in multi-node training is challenging due to the complex design space that involves communication topologies, computation patterns, and optimization algorithms. This paper identifies three key factors that can lead to speedups over All-Reduce training and constructs a runtime model to determine when, how, and to what degree decentralization can yield shorter per-iteration runtimes. Furthermore, to support the decentralized training of transformer-based models, we study a decentralized Adam algorithm that allows for overlapping communications and computations, prove its convergence, and propose an accumulation technique to mitigate the high variance caused by small local batch sizes. We deploy the proposed approach in clusters with up to 64 GPUs and demonstrate its practicality and advantages in both runtime and generalization performance under a fixed iteration budget.

Polygonal meshes are ubiquitous, but have only played a relatively minor role in the deep learning revolution. State-of-the-art neural generative models for 3D shapes learn implicit functions and generate meshes via expensive iso-surfacing. We overcome these challenges by employing a classical spatial data structure from computer graphics, Binary Space Partitioning (BSP), to facilitate 3D learning. The core operation of BSP involves recursive subdivision of 3D space to obtain convex sets. By exploiting this property, we devise BSP-Net, a network that learns to represent a 3D shape via convex decomposition without supervision. The network is trained to reconstruct a shape using a set of convexes obtained from a BSP-tree built over a set of planes, where the planes and convexes are both defined by learned network weights. BSP-Net directly outputs polygonal meshes from the inferred convexes. The generated meshes are watertight, compact (i.e., low-poly), and well suited to represent sharp geometry. We show that the reconstruction quality by BSP-Net is competitive with those from state-of-the-art methods while using much fewer primitives. We also explore variations to BSP-Net including using a more generic decoder for reconstruction, more general primitives than planes, as well as training a generative model with variational auto-encoders. Code is available at https://github.com/czq142857/BSP-NET-original.

Continuous latent variables (LVs) are a key ingredient of many generative models, as they allow modelling expressive mixtures with an uncountable number of components. In contrast, probabilistic circuits (PCs) are hierarchical discrete mixtures represented as computational graphs composed of input, sum and product units. Unlike continuous LV models, PCs provide tractable inference but are limited to discrete LVs with categorical (i.e. unordered) states. We bridge these model classes by introducing probabilistic integral circuits (PICs), a new language of computational graphs that extends PCs with integral units representing continuous LVs. In the first place, PICs are symbolic computational graphs and are fully tractable in simple cases where analytical integration is possible. In practice, we parameterise PICs with light-weight neural nets delivering an intractable hierarchical continuous mixture that can be approximated arbitrarily well with large PCs using numerical quadrature. On several distribution estimation benchmarks, we show that such PIC-approximating PCs systematically outperform PCs commonly learned via expectation-maximization or SGD.

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Meta-learning usually refers to a learning algorithm that learns from other learning algorithms. The problem of uncertainty in the predictions of neural networks shows that the world is only partially predictable and a learned neural network cannot generalize to its ever-changing surrounding environments. Therefore, the question is how a predictive model can represent multiple predictions simultaneously. We aim to provide a fundamental understanding of learning to learn in the contents of Decentralized Neural Networks (Decentralized NNs) and we believe this is one of the most important questions and prerequisites to building an autonomous intelligence machine. To this end, we shall demonstrate several pieces of evidence for tackling the problems above with Meta Learning in Decentralized NNs. In particular, we will present three different approaches to building such a decentralized learning system: (1) learning from many replica neural networks, (2) building the hierarchy of neural networks for different functions, and (3) leveraging different modality experts to learn cross-modal representations.

Training multiple tasks jointly in one deep network yields reduced latency during inference and better performance over the single-task counterpart by sharing certain layers of a network. However, over-sharing a network could erroneously enforce over-generalization, causing negative knowledge transfer across tasks. Prior works rely on human intuition or pre-computed task relatedness scores for ad hoc branching structures. They provide sub-optimal end results and often require huge efforts for the trial-and-error process. In this work, we present an automated multi-task learning algorithm that learns where to share or branch within a network, designing an effective network topology that is directly optimized for multiple objectives across tasks. Specifically, we propose a novel tree-structured design space that casts a tree branching operation as a gumbel-softmax sampling procedure. This enables differentiable network splitting that is end-to-end trainable. We validate the proposed method on controlled synthetic data, CelebA, and Taskonomy.

Graph neural networks (GNNs) have shown great prowess in learning representations suitable for numerous graph-based machine learning tasks. When applied to semi-supervised node classification, GNNs are widely believed to work well due to the homophily assumption ("like attracts like"), and fail to generalize to heterophilous graphs where dissimilar nodes connect. Recent works design new architectures to overcome such heterophily-related limitations, citing poor baseline performance and new architecture improvements on a few heterophilous graph benchmark datasets as evidence for this notion. In our experiments, we empirically find that standard graph convolutional networks (GCNs) can actually achieve better performance than such carefully designed methods on some commonly used heterophilous graphs. This motivates us to reconsider whether homophily is truly necessary for good GNN performance. We find that this claim is not quite true, and in fact, GCNs can achieve strong performance on heterophilous graphs under certain conditions. Our work carefully characterizes these conditions, and provides supporting theoretical understanding and empirical observations. Finally, we examine existing heterophilous graphs benchmarks and reconcile how the GCN (under)performs on them based on this understanding.

Recent advances in Graph Neural Networks (GNNs) and Graph Transformers (GTs) have been driven by innovations in architectures and Positional Encodings (PEs), which are critical for augmenting node features and capturing graph topology. PEs are essential for GTs, where topological information would otherwise be lost without message-passing. However, PEs are often tested alongside novel architectures, making it difficult to isolate their effect on established models. To address this, we present a comprehensive benchmark of PEs in a unified framework that includes both message-passing GNNs and GTs. We also establish theoretical connections between MPNNs and GTs and introduce a sparsified GRIT attention mechanism to examine the influence of global connectivity. Our findings demonstrate that previously untested combinations of GNN architectures and PEs can outperform existing methods and offer a more comprehensive picture of the state-of-the-art. To support future research and experimentation in our framework, we make the code publicly available.

Differentiable architecture search (DARTS) provided a fast solution in finding effective network architectures, but suffered from large memory and computing overheads in jointly training a super-network and searching for an optimal architecture. In this paper, we present a novel approach, namely, Partially-Connected DARTS, by sampling a small part of super-network to reduce the redundancy in exploring the network space, thereby performing a more efficient search without comprising the performance. In particular, we perform operation search in a subset of channels while bypassing the held out part in a shortcut. This strategy may suffer from an undesired inconsistency on selecting the edges of super-net caused by sampling different channels. We alleviate it using edge normalization, which adds a new set of edge-level parameters to reduce uncertainty in search. Thanks to the reduced memory cost, PC-DARTS can be trained with a larger batch size and, consequently, enjoys both faster speed and higher training stability. Experimental results demonstrate the effectiveness of the proposed method. Specifically, we achieve an error rate of 2.57% on CIFAR10 with merely 0.1 GPU-days for architecture search, and a state-of-the-art top-1 error rate of 24.2% on ImageNet (under the mobile setting) using 3.8 GPU-days for search. Our code has been made available at: https://github.com/yuhuixu1993/PC-DARTS.

Graph neural architecture search has sparked much attention as Graph Neural Networks (GNNs) have shown powerful reasoning capability in many relational tasks. However, the currently used graph search space overemphasizes learning node features and neglects mining hierarchical relational information. Moreover, due to diverse mechanisms in the message passing, the graph search space is much larger than that of CNNs. This hinders the straightforward application of classical search strategies for exploring complicated graph search space. We propose Automatic Relation-aware Graph Network Proliferation (ARGNP) for efficiently searching GNNs with a relation-guided message passing mechanism. Specifically, we first devise a novel dual relation-aware graph search space that comprises both node and relation learning operations. These operations can extract hierarchical node/relational information and provide anisotropic guidance for message passing on a graph. Second, analogous to cell proliferation, we design a network proliferation search paradigm to progressively determine the GNN architectures by iteratively performing network division and differentiation. The experiments on six datasets for four graph learning tasks demonstrate that GNNs produced by our method are superior to the current state-of-the-art hand-crafted and search-based GNNs. Codes are available at https://github.com/phython96/ARGNP.

The execution of graph algorithms using neural networks has recently attracted significant interest due to promising empirical progress. This motivates further understanding of how neural networks can replicate reasoning steps with relational data. In this work, we study the ability of transformer networks to simulate algorithms on graphs from a theoretical perspective. The architecture that we utilize is a looped transformer with extra attention heads that interact with the graph. We prove by construction that this architecture can simulate algorithms such as Dijkstra's shortest path algorithm, Breadth- and Depth-First Search, and Kosaraju's strongly connected components algorithm. The width of the network does not increase with the size of the input graph, which implies that the network can simulate the above algorithms for any graph. Despite this property, we show that there is a limit to simulation in our solution due to finite precision. Finally, we show a Turing Completeness result with constant width when the extra attention heads are utilized.

Artificial neural nets can represent and classify many types of data but are often tailored to particular applications -- e.g., for "fair" or "hierarchical" classification. Once an architecture has been selected, it is often difficult for humans to adjust models for a new task; for example, a hierarchical classifier cannot be easily transformed into a fair classifier that shields a protected field. Our contribution in this work is a new neural network architecture, the concept subspace network (CSN), which generalizes existing specialized classifiers to produce a unified model capable of learning a spectrum of multi-concept relationships. We demonstrate that CSNs reproduce state-of-the-art results in fair classification when enforcing concept independence, may be transformed into hierarchical classifiers, or even reconcile fairness and hierarchy within a single classifier. The CSN is inspired by existing prototype-based classifiers that promote interpretability.

Mixture-of-Experts (MoE) models can achieve promising results with outrageous large amount of parameters but constant computation cost, and thus it has become a trend in model scaling. Still it is a mystery how MoE layers bring quality gains by leveraging the parameters with sparse activation. In this work, we investigate several key factors in sparse expert models. We observe that load imbalance may not be a significant problem affecting model quality, contrary to the perspectives of recent studies, while the number of sparsely activated experts k and expert capacity C in top-k routing can significantly make a difference in this context. Furthermore, we take a step forward to propose a simple method called expert prototyping that splits experts into different prototypes and applies k top-1 routing. This strategy improves the model quality but maintains constant computational costs, and our further exploration on extremely large-scale models reflects that it is more effective in training larger models. We push the model scale to over 1 trillion parameters and implement it on solely 480 NVIDIA V100-32GB GPUs, in comparison with the recent SOTAs on 2048 TPU cores. The proposed giant model achieves substantial speedup in convergence over the same-size baseline.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

Message-passing graph neural networks (MPNNs) emerged as powerful tools for processing graph-structured input. However, they operate on a fixed input graph structure, ignoring potential noise and missing information. Furthermore, their local aggregation mechanism can lead to problems such as over-squashing and limited expressive power in capturing relevant graph structures. Existing solutions to these challenges have primarily relied on heuristic methods, often disregarding the underlying data distribution. Hence, devising principled approaches for learning to infer graph structures relevant to the given prediction task remains an open challenge. In this work, leveraging recent progress in exact and differentiable k-subset sampling, we devise probabilistically rewired MPNNs (PR-MPNNs), which learn to add relevant edges while omitting less beneficial ones. For the first time, our theoretical analysis explores how PR-MPNNs enhance expressive power, and we identify precise conditions under which they outperform purely randomized approaches. Empirically, we demonstrate that our approach effectively mitigates issues like over-squashing and under-reaching. In addition, on established real-world datasets, our method exhibits competitive or superior predictive performance compared to traditional MPNN models and recent graph transformer architectures.

Graph convolutional networks (GCNs) enable end-to-end learning on graph structured data. However, many works assume a given graph structure. When the input graph is noisy or unavailable, one approach is to construct or learn a latent graph structure. These methods typically fix the choice of node degree for the entire graph, which is suboptimal. Instead, we propose a novel end-to-end differentiable graph generator which builds graph topologies where each node selects both its neighborhood and its size. Our module can be readily integrated into existing pipelines involving graph convolution operations, replacing the predetermined or existing adjacency matrix with one that is learned, and optimized, as part of the general objective. As such it is applicable to any GCN. We integrate our module into trajectory prediction, point cloud classification and node classification pipelines resulting in improved accuracy over other structure-learning methods across a wide range of datasets and GCN backbones.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

We propose a learning algorithm for local routing policies that needs only a few data samples obtained from a single graph while generalizing to all random graphs in a standard model of wireless networks. We thus solve the all-pairs near-shortest path problem by training deep neural networks (DNNs) that efficiently and scalably learn routing policies that are local, i.e., they only consider node states and the states of neighboring nodes. Remarkably, one of these DNNs we train learns a policy that exactly matches the performance of greedy forwarding; another generally outperforms greedy forwarding. Our algorithm design exploits network domain knowledge in several ways: First, in the selection of input features and, second, in the selection of a ``seed graph'' and subsamples from its shortest paths. The leverage of domain knowledge provides theoretical explainability of why the seed graph and node subsampling suffice for learning that is efficient, scalable, and generalizable. Simulation-based results on uniform random graphs with diverse sizes and densities empirically corroborate that using samples generated from a few routing paths in a modest-sized seed graph quickly learns a model that is generalizable across (almost) all random graphs in the wireless network model.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

Advancements in LLMs have recently unveiled challenges tied to computational efficiency and continual scalability due to their requirements of huge parameters, making the applications and evolution of these models on devices with limited computation resources and scenarios requiring various abilities increasingly cumbersome. Inspired by modularity within the human brain, there is a growing tendency to decompose LLMs into numerous functional modules, allowing for inference with part of modules and dynamic assembly of modules to tackle complex tasks, such as mixture-of-experts. To highlight the inherent efficiency and composability of the modular approach, we coin the term brick to represent each functional module, designating the modularized structure as configurable foundation models. In this paper, we offer a comprehensive overview and investigation of the construction, utilization, and limitation of configurable foundation models. We first formalize modules into emergent bricks - functional neuron partitions that emerge during the pre-training phase, and customized bricks - bricks constructed via additional post-training to improve the capabilities and knowledge of LLMs. Based on diverse functional bricks, we further present four brick-oriented operations: retrieval and routing, merging, updating, and growing. These operations allow for dynamic configuration of LLMs based on instructions to handle complex tasks. To verify our perspective, we conduct an empirical analysis on widely-used LLMs. We find that the FFN layers follow modular patterns with functional specialization of neurons and functional neuron partitions. Finally, we highlight several open issues and directions for future research. Overall, this paper aims to offer a fresh modular perspective on existing LLM research and inspire the future creation of more efficient and scalable foundational models.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a "predictive" latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

Latent Graph Inference (LGI) relaxed the reliance of Graph Neural Networks (GNNs) on a given graph topology by dynamically learning it. However, most of LGI methods assume to have a (noisy, incomplete, improvable, ...) input graph to rewire and can solely learn regular graph topologies. In the wake of the success of Topological Deep Learning (TDL), we study Latent Topology Inference (LTI) for learning higher-order cell complexes (with sparse and not regular topology) describing multi-way interactions between data points. To this aim, we introduce the Differentiable Cell Complex Module (DCM), a novel learnable function that computes cell probabilities in the complex to improve the downstream task. We show how to integrate DCM with cell complex message passing networks layers and train it in a end-to-end fashion, thanks to a two-step inference procedure that avoids an exhaustive search across all possible cells in the input, thus maintaining scalability. Our model is tested on several homophilic and heterophilic graph datasets and it is shown to outperform other state-of-the-art techniques, offering significant improvements especially in cases where an input graph is not provided.

We address the challenging problem of efficient inference across many devices and resource constraints, especially on edge devices. Conventional approaches either manually design or use neural architecture search (NAS) to find a specialized neural network and train it from scratch for each case, which is computationally prohibitive (causing CO_2 emission as much as 5 cars' lifetime) thus unscalable. In this work, we propose to train a once-for-all (OFA) network that supports diverse architectural settings by decoupling training and search, to reduce the cost. We can quickly get a specialized sub-network by selecting from the OFA network without additional training. To efficiently train OFA networks, we also propose a novel progressive shrinking algorithm, a generalized pruning method that reduces the model size across many more dimensions than pruning (depth, width, kernel size, and resolution). It can obtain a surprisingly large number of sub-networks (> 10^{19}) that can fit different hardware platforms and latency constraints while maintaining the same level of accuracy as training independently. On diverse edge devices, OFA consistently outperforms state-of-the-art (SOTA) NAS methods (up to 4.0% ImageNet top1 accuracy improvement over MobileNetV3, or same accuracy but 1.5x faster than MobileNetV3, 2.6x faster than EfficientNet w.r.t measured latency) while reducing many orders of magnitude GPU hours and CO_2 emission. In particular, OFA achieves a new SOTA 80.0% ImageNet top-1 accuracy under the mobile setting (<600M MACs). OFA is the winning solution for the 3rd Low Power Computer Vision Challenge (LPCVC), DSP classification track and the 4th LPCVC, both classification track and detection track. Code and 50 pre-trained models (for many devices & many latency constraints) are released at https://github.com/mit-han-lab/once-for-all.

The learnability of different neural architectures can be characterized directly by computable measures of data complexity. In this paper, we reframe the problem of architecture selection as understanding how data determines the most expressive and generalizable architectures suited to that data, beyond inductive bias. After suggesting algebraic topology as a measure for data complexity, we show that the power of a network to express the topological complexity of a dataset in its decision region is a strictly limiting factor in its ability to generalize. We then provide the first empirical characterization of the topological capacity of neural networks. Our empirical analysis shows that at every level of dataset complexity, neural networks exhibit topological phase transitions. This observation allowed us to connect existing theory to empirically driven conjectures on the choice of architectures for fully-connected neural networks.

We introduce a design strategy for neural network macro-architecture based on self-similarity. Repeated application of a simple expansion rule generates deep networks whose structural layouts are precisely truncated fractals. These networks contain interacting subpaths of different lengths, but do not include any pass-through or residual connections; every internal signal is transformed by a filter and nonlinearity before being seen by subsequent layers. In experiments, fractal networks match the excellent performance of standard residual networks on both CIFAR and ImageNet classification tasks, thereby demonstrating that residual representations may not be fundamental to the success of extremely deep convolutional neural networks. Rather, the key may be the ability to transition, during training, from effectively shallow to deep. We note similarities with student-teacher behavior and develop drop-path, a natural extension of dropout, to regularize co-adaptation of subpaths in fractal architectures. Such regularization allows extraction of high-performance fixed-depth subnetworks. Additionally, fractal networks exhibit an anytime property: shallow subnetworks provide a quick answer, while deeper subnetworks, with higher latency, provide a more accurate answer.

We introduce a new neural architecture to learn the conditional probability of an output sequence with elements that are discrete tokens corresponding to positions in an input sequence. Such problems cannot be trivially addressed by existent approaches such as sequence-to-sequence and Neural Turing Machines, because the number of target classes in each step of the output depends on the length of the input, which is variable. Problems such as sorting variable sized sequences, and various combinatorial optimization problems belong to this class. Our model solves the problem of variable size output dictionaries using a recently proposed mechanism of neural attention. It differs from the previous attention attempts in that, instead of using attention to blend hidden units of an encoder to a context vector at each decoder step, it uses attention as a pointer to select a member of the input sequence as the output. We call this architecture a Pointer Net (Ptr-Net). We show Ptr-Nets can be used to learn approximate solutions to three challenging geometric problems -- finding planar convex hulls, computing Delaunay triangulations, and the planar Travelling Salesman Problem -- using training examples alone. Ptr-Nets not only improve over sequence-to-sequence with input attention, but also allow us to generalize to variable size output dictionaries. We show that the learnt models generalize beyond the maximum lengths they were trained on. We hope our results on these tasks will encourage a broader exploration of neural learning for discrete problems.

We introduce PartGlot, a neural framework and associated architectures for learning semantic part segmentation of 3D shape geometry, based solely on part referential language. We exploit the fact that linguistic descriptions of a shape can provide priors on the shape's parts -- as natural language has evolved to reflect human perception of the compositional structure of objects, essential to their recognition and use. For training, we use the paired geometry / language data collected in the ShapeGlot work for their reference game, where a speaker creates an utterance to differentiate a target shape from two distractors and the listener has to find the target based on this utterance. Our network is designed to solve this target discrimination problem, carefully incorporating a Transformer-based attention module so that the output attention can precisely highlight the semantic part or parts described in the language. Furthermore, the network operates without any direct supervision on the 3D geometry itself. Surprisingly, we further demonstrate that the learned part information is generalizable to shape classes unseen during training. Our approach opens the possibility of learning 3D shape parts from language alone, without the need for large-scale part geometry annotations, thus facilitating annotation acquisition.

Recent work has shown that feed-forward networks (FFNs) in pre-trained Transformers are a key component, storing various linguistic and factual knowledge. However, the computational patterns of FFNs are still unclear. In this work, we study the computational patterns of FFNs and observe that most inputs only activate a tiny ratio of neurons of FFNs. This phenomenon is similar to the sparsity of the human brain, which drives research on functional partitions of the human brain. To verify whether functional partitions also emerge in FFNs, we propose to convert a model into its MoE version with the same parameters, namely MoEfication. Specifically, MoEfication consists of two phases: (1) splitting the parameters of FFNs into multiple functional partitions as experts, and (2) building expert routers to decide which experts will be used for each input. Experimental results show that MoEfication can conditionally use 10% to 30% of FFN parameters while maintaining over 95% original performance for different models on various downstream tasks. Besides, MoEfication brings two advantages: (1) it significantly reduces the FLOPS of inference, i.e., 2x speedup with 25% of FFN parameters, and (2) it provides a fine-grained perspective to study the inner mechanism of FFNs. The source code of this paper can be obtained from https://github.com/thunlp/MoEfication.

In this study, we applied the PointRend (Point-based Rendering) method to semiconductor defect segmentation. PointRend is an iterative segmentation algorithm inspired by image rendering in computer graphics, a new image segmentation method that can generate high-resolution segmentation masks. It can also be flexibly integrated into common instance segmentation meta-architecture such as Mask-RCNN and semantic meta-architecture such as FCN. We implemented a model, termed as SEMI-PointRend, to generate precise segmentation masks by applying the PointRend neural network module. In this paper, we focus on comparing the defect segmentation predictions of SEMI-PointRend and Mask-RCNN for various defect types (line-collapse, single bridge, thin bridge, multi bridge non-horizontal). We show that SEMI-PointRend can outperforms Mask R-CNN by up to 18.8% in terms of segmentation mean average precision.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

Compressing a predefined deep neural network (DNN) into a compact sub-network with competitive performance is crucial in the efficient machine learning realm. This topic spans various techniques, from structured pruning to neural architecture search, encompassing both pruning and erasing operators perspectives. Despite advancements, existing methods suffers from complex, multi-stage processes that demand substantial engineering and domain knowledge, limiting their broader applications. We introduce the third-generation Only-Train-Once (OTOv3), which first automatically trains and compresses a general DNN through pruning and erasing operations, creating a compact and competitive sub-network without the need of fine-tuning. OTOv3 simplifies and automates the training and compression process, minimizes the engineering efforts required from users. It offers key technological advancements: (i) automatic search space construction for general DNNs based on dependency graph analysis; (ii) Dual Half-Space Projected Gradient (DHSPG) and its enhanced version with hierarchical search (H2SPG) to reliably solve (hierarchical) structured sparsity problems and ensure sub-network validity; and (iii) automated sub-network construction using solutions from DHSPG/H2SPG and dependency graphs. Our empirical results demonstrate the efficacy of OTOv3 across various benchmarks in structured pruning and neural architecture search. OTOv3 produces sub-networks that match or exceed the state-of-the-arts. The source code will be available at https://github.com/tianyic/only_train_once.

Cellular sheaves equip graphs with a "geometrical" structure by assigning vector spaces and linear maps to nodes and edges. Graph Neural Networks (GNNs) implicitly assume a graph with a trivial underlying sheaf. This choice is reflected in the structure of the graph Laplacian operator, the properties of the associated diffusion equation, and the characteristics of the convolutional models that discretise this equation. In this paper, we use cellular sheaf theory to show that the underlying geometry of the graph is deeply linked with the performance of GNNs in heterophilic settings and their oversmoothing behaviour. By considering a hierarchy of increasingly general sheaves, we study how the ability of the sheaf diffusion process to achieve linear separation of the classes in the infinite time limit expands. At the same time, we prove that when the sheaf is non-trivial, discretised parametric diffusion processes have greater control than GNNs over their asymptotic behaviour. On the practical side, we study how sheaves can be learned from data. The resulting sheaf diffusion models have many desirable properties that address the limitations of classical graph diffusion equations (and corresponding GNN models) and obtain competitive results in heterophilic settings. Overall, our work provides new connections between GNNs and algebraic topology and would be of interest to both fields.

Due to high utility in many applications, from social networks to blockchain to power grids, deep learning on non-Euclidean objects such as graphs and manifolds, coined Geometric Deep Learning (GDL), continues to gain an ever increasing interest. We propose a new L\'evy Flights Graph Convolutional Networks (LFGCN) method for semi-supervised learning, which casts the L\'evy Flights into random walks on graphs and, as a result, allows both to accurately account for the intrinsic graph topology and to substantially improve classification performance, especially for heterogeneous graphs. Furthermore, we propose a new preferential P-DropEdge method based on the Girvan-Newman argument. That is, in contrast to uniform removing of edges as in DropEdge, following the Girvan-Newman algorithm, we detect network periphery structures using information on edge betweenness and then remove edges according to their betweenness centrality. Our experimental results on semi-supervised node classification tasks demonstrate that the LFGCN coupled with P-DropEdge accelerates the training task, increases stability and further improves predictive accuracy of learned graph topology structure. Finally, in our case studies we bring the machinery of LFGCN and other deep networks tools to analysis of power grid networks - the area where the utility of GDL remains untapped.

Subgraph GNNs are provably expressive neural architectures that learn graph representations from sets of subgraphs. Unfortunately, their applicability is hampered by the computational complexity associated with performing message passing on many subgraphs. In this paper, we consider the problem of learning to select a small subset of the large set of possible subgraphs in a data-driven fashion. We first motivate the problem by proving that there are families of WL-indistinguishable graphs for which there exist efficient subgraph selection policies: small subsets of subgraphs that can already identify all the graphs within the family. We then propose a new approach, called Policy-Learn, that learns how to select subgraphs in an iterative manner. We prove that, unlike popular random policies and prior work addressing the same problem, our architecture is able to learn the efficient policies mentioned above. Our experimental results demonstrate that Policy-Learn outperforms existing baselines across a wide range of datasets.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

While the community of 3D point cloud generation has witnessed a big growth in recent years, there still lacks an effective way to enable intuitive user control in the generation process, hence limiting the general utility of such methods. Since an intuitive way of decomposing a shape is through its parts, we propose to tackle the task of controllable part-based point cloud generation. We introduce DiffFacto, a novel probabilistic generative model that learns the distribution of shapes with part-level control. We propose a factorization that models independent part style and part configuration distributions and presents a novel cross-diffusion network that enables us to generate coherent and plausible shapes under our proposed factorization. Experiments show that our method is able to generate novel shapes with multiple axes of control. It achieves state-of-the-art part-level generation quality and generates plausible and coherent shapes while enabling various downstream editing applications such as shape interpolation, mixing, and transformation editing. Project website: https://difffacto.github.io/

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological information of a graph using persistent homology. TOGL can be easily integrated into any type of GNN and is strictly more expressive (in terms the Weisfeiler--Lehman graph isomorphism test) than message-passing GNNs. Augmenting GNNs with TOGL leads to improved predictive performance for graph and node classification tasks, both on synthetic data sets, which can be classified by humans using their topology but not by ordinary GNNs, and on real-world data.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node's network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

Triggered by limitations of graph-based deep learning methods in terms of computational expressivity and model flexibility, recent years have seen a surge of interest in computational models that operate on higher-order topological domains such as hypergraphs and simplicial complexes. While the increased expressivity of these models can indeed lead to a better classification performance and a more faithful representation of the underlying system, the computational cost of these higher-order models can increase dramatically. To this end, we here explore a simplicial complex neural network learning architecture based on random walks and fast 1D convolutions (SCRaWl), in which we can adjust the increase in computational cost by varying the length and number of random walks considered while accounting for higher-order relationships. Importantly, due to the random walk-based design, the expressivity of the proposed architecture is provably incomparable to that of existing message-passing simplicial neural networks. We empirically evaluate SCRaWl on real-world datasets and show that it outperforms other simplicial neural networks.

Self-replication is a key aspect of biological life that has been largely overlooked in Artificial Intelligence systems. Here we describe how to build and train self-replicating neural networks. The network replicates itself by learning to output its own weights. The network is designed using a loss function that can be optimized with either gradient-based or non-gradient-based methods. We also describe a method we call regeneration to train the network without explicit optimization, by injecting the network with predictions of its own parameters. The best solution for a self-replicating network was found by alternating between regeneration and optimization steps. Finally, we describe a design for a self-replicating neural network that can solve an auxiliary task such as MNIST image classification. We observe that there is a trade-off between the network's ability to classify images and its ability to replicate, but training is biased towards increasing its specialization at image classification at the expense of replication. This is analogous to the trade-off between reproduction and other tasks observed in nature. We suggest that a self-replication mechanism for artificial intelligence is useful because it introduces the possibility of continual improvement through natural selection.

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly constructs two smaller sub-graphs, predicts the one with the larger MIS, and then uses it in the next recursive call. To train our algorithm, we require annotated comparisons of different graphs concerning their MIS size. Annotating the comparisons with the output of our algorithm leads to a self-training process that results in more accurate self-annotation of the comparisons and vice versa. We provide numerical evidence showing the superiority of our method vs prior methods in multiple synthetic and real-world datasets.

It has been shown that a message passing neural networks (MPNNs), a popular family of neural networks for graph-structured data, are at most as expressive as the first-order Weisfeiler-Leman (1-WL) graph isomorphism test, which has motivated the development of more expressive architectures. In this work, we analyze if the limited expressiveness is actually a limiting factor for MPNNs and other WL-based models in standard graph datasets. Interestingly, we find that the expressiveness of WL is sufficient to identify almost all graphs in most datasets. Moreover, we find that the classification accuracy upper bounds are often close to 100\%. Furthermore, we find that simple WL-based neural networks and several MPNNs can be fitted to several datasets. In sum, we conclude that the performance of WL/MPNNs is not limited by their expressiveness in practice.

Most real-world graphs exhibit a hierarchical structure, which is often overlooked by existing graph generation methods. To address this limitation, we propose a novel graph generative network that captures the hierarchical nature of graphs and successively generates the graph sub-structures in a coarse-to-fine fashion. At each level of hierarchy, this model generates communities in parallel, followed by the prediction of cross-edges between communities using separate neural networks. This modular approach enables scalable graph generation for large and complex graphs. Moreover, we model the output distribution of edges in the hierarchical graph with a multinomial distribution and derive a recursive factorization for this distribution. This enables us to generate community graphs with integer-valued edge weights in an autoregressive manner. Empirical studies demonstrate the effectiveness and scalability of our proposed generative model, achieving state-of-the-art performance in terms of graph quality across various benchmark datasets. The code is available at https://github.com/Karami-m/HiGen_main.

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual enumeration to determine the proper message-passing depth. Inspired by the strong searching capability of neural architecture search (NAS) in CNN, this paper proposes Graph Neural Architecture Search (GNAS) with novel-designed search space. The GNAS can automatically learn better architecture with the optimal depth of message passing on the graph. Specifically, we design Graph Neural Architecture Paradigm (GAP) with tree-topology computation procedure and two types of fine-grained atomic operations (feature filtering and neighbor aggregation) from message-passing mechanism to construct powerful graph network search space. Feature filtering performs adaptive feature selection, and neighbor aggregation captures structural information and calculates neighbors' statistics. Experiments show that our GNAS can search for better GNNs with multiple message-passing mechanisms and optimal message-passing depth. The searched network achieves remarkable improvement over state-of-the-art manual designed and search-based GNNs on five large-scale datasets at three classical graph tasks. Codes can be found at https://github.com/phython96/GNAS-MP.

Human brains respond to semantic features of presented stimuli with different neurons. It is then curious whether modern deep neural networks admit a similar behavior pattern. Specifically, this paper finds a small cluster of neurons in a diffusion model corresponding to a particular subject. We call those neurons the concept neurons. They can be identified by statistics of network gradients to a stimulation connected with the given subject. The concept neurons demonstrate magnetic properties in interpreting and manipulating generation results. Shutting them can directly yield the related subject contextualized in different scenes. Concatenating multiple clusters of concept neurons can vividly generate all related concepts in a single image. A few steps of further fine-tuning can enhance the multi-concept capability, which may be the first to manage to generate up to four different subjects in a single image. For large-scale applications, the concept neurons are environmentally friendly as we only need to store a sparse cluster of int index instead of dense float32 values of the parameters, which reduces storage consumption by 90\% compared with previous subject-driven generation methods. Extensive qualitative and quantitative studies on diverse scenarios show the superiority of our method in interpreting and manipulating diffusion models.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

State-of-the-art neural algorithmic reasoners make use of message passing in graph neural networks (GNNs). But typical GNNs blur the distinction between the definition and invocation of the message function, forcing a node to send messages to its neighbours at every layer, synchronously. When applying GNNs to learn to execute dynamic programming algorithms, however, on most steps only a handful of the nodes would have meaningful updates to send. One, hence, runs the risk of inefficiencies by sending too much irrelevant data across the graph -- with many intermediate GNN steps having to learn identity functions. In this work, we explicitly separate the concepts of node state update and message function invocation. With this separation, we obtain a mathematical formulation that allows us to reason about asynchronous computation in both algorithms and neural networks.

Recent studies have drawn attention to the untapped potential of the "star operation" (element-wise multiplication) in network design. While intuitive explanations abound, the foundational rationale behind its application remains largely unexplored. Our study attempts to reveal the star operation's ability to map inputs into high-dimensional, non-linear feature spaces -- akin to kernel tricks -- without widening the network. We further introduce StarNet, a simple yet powerful prototype, demonstrating impressive performance and low latency under compact network structure and efficient budget. Like stars in the sky, the star operation appears unremarkable but holds a vast universe of potential. Our work encourages further exploration across tasks, with codes available at https://github.com/ma-xu/Rewrite-the-Stars.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

Graph Neural Networks (GNNs) are popular models for machine learning on graphs that typically follow the message-passing paradigm, whereby the feature of a node is updated recursively upon aggregating information over its neighbors. While exchanging messages over the input graph endows GNNs with a strong inductive bias, it can also make GNNs susceptible to over-squashing, thereby preventing them from capturing long-range interactions in the given graph. To rectify this issue, graph rewiring techniques have been proposed as a means of improving information flow by altering the graph connectivity. In this work, we identify three desiderata for graph-rewiring: (i) reduce over-squashing, (ii) respect the locality of the graph, and (iii) preserve the sparsity of the graph. We highlight fundamental trade-offs that occur between spatial and spectral rewiring techniques; while the former often satisfy (i) and (ii) but not (iii), the latter generally satisfy (i) and (iii) at the expense of (ii). We propose a novel rewiring framework that satisfies all of (i)--(iii) through a locality-aware sequence of rewiring operations. We then discuss a specific instance of such rewiring framework and validate its effectiveness on several real-world benchmarks, showing that it either matches or significantly outperforms existing rewiring approaches.

Subgraphs of a larger global graph may be distributed across multiple devices, and only locally accessible due to privacy restrictions, although there may be links between subgraphs. Recently proposed subgraph Federated Learning (FL) methods deal with those missing links across local subgraphs while distributively training Graph Neural Networks (GNNs) on them. However, they have overlooked the inevitable heterogeneity between subgraphs comprising different communities of a global graph, consequently collapsing the incompatible knowledge from local GNN models. To this end, we introduce a new subgraph FL problem, personalized subgraph FL, which focuses on the joint improvement of the interrelated local GNNs rather than learning a single global model, and propose a novel framework, FEDerated Personalized sUBgraph learning (FED-PUB), to tackle it. Since the server cannot access the subgraph in each client, FED-PUB utilizes functional embeddings of the local GNNs using random graphs as inputs to compute similarities between them, and use the similarities to perform weighted averaging for server-side aggregation. Further, it learns a personalized sparse mask at each client to select and update only the subgraph-relevant subset of the aggregated parameters. We validate our FED-PUB for its subgraph FL performance on six datasets, considering both non-overlapping and overlapping subgraphs, on which it significantly outperforms relevant baselines. Our code is available at https://github.com/JinheonBaek/FED-PUB.

A widely used strategy to discover and understand language model mechanisms is circuit analysis. A circuit is a minimal subgraph of a model's computation graph that executes a specific task. We identify a gap in existing circuit discovery methods: they assume circuits are position-invariant, treating model components as equally relevant across input positions. This limits their ability to capture cross-positional interactions or mechanisms that vary across positions. To address this gap, we propose two improvements to incorporate positionality into circuits, even on tasks containing variable-length examples. First, we extend edge attribution patching, a gradient-based method for circuit discovery, to differentiate between token positions. Second, we introduce the concept of a dataset schema, which defines token spans with similar semantics across examples, enabling position-aware circuit discovery in datasets with variable length examples. We additionally develop an automated pipeline for schema generation and application using large language models. Our approach enables fully automated discovery of position-sensitive circuits, yielding better trade-offs between circuit size and faithfulness compared to prior work.

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we can use deep learning to directly predict these parameters by exploiting the past knowledge of training other networks. We introduce a large-scale dataset of diverse computational graphs of neural architectures - DeepNets-1M - and use it to explore parameter prediction on CIFAR-10 and ImageNet. By leveraging advances in graph neural networks, we propose a hypernetwork that can predict performant parameters in a single forward pass taking a fraction of a second, even on a CPU. The proposed model achieves surprisingly good performance on unseen and diverse networks. For example, it is able to predict all 24 million parameters of a ResNet-50 achieving a 60% accuracy on CIFAR-10. On ImageNet, top-5 accuracy of some of our networks approaches 50%. Our task along with the model and results can potentially lead to a new, more computationally efficient paradigm of training networks. Our model also learns a strong representation of neural architectures enabling their analysis.

With the increasing number of new neural architecture designs and substantial existing neural architectures, it becomes difficult for the researchers to situate their contributions compared with existing neural architectures or establish the connections between their designs and other relevant ones. To discover similar neural architectures in an efficient and automatic manner, we define a new problem Neural Architecture Retrieval which retrieves a set of existing neural architectures which have similar designs to the query neural architecture. Existing graph pre-training strategies cannot address the computational graph in neural architectures due to the graph size and motifs. To fulfill this potential, we propose to divide the graph into motifs which are used to rebuild the macro graph to tackle these issues, and introduce multi-level contrastive learning to achieve accurate graph representation learning. Extensive evaluations on both human-designed and synthesized neural architectures demonstrate the superiority of our algorithm. Such a dataset which contains 12k real-world network architectures, as well as their embedding, is built for neural architecture retrieval.

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop models that specialise towards multiple tasks without incurring negative interference and that generalise systematically to non-identically distributed tasks. Modular deep learning has emerged as a promising solution to these challenges. In this framework, units of computation are often implemented as autonomous parameter-efficient modules. Information is conditionally routed to a subset of modules and subsequently aggregated. These properties enable positive transfer and systematic generalisation by separating computation from routing and updating modules locally. We offer a survey of modular architectures, providing a unified view over several threads of research that evolved independently in the scientific literature. Moreover, we explore various additional purposes of modularity, including scaling language models, causal inference, programme induction, and planning in reinforcement learning. Finally, we report various concrete applications where modularity has been successfully deployed such as cross-lingual and cross-modal knowledge transfer. Related talks and projects to this survey, are available at https://www.modulardeeplearning.com/.

We describe federated reconnaissance, a class of learning problems in which distributed clients learn new concepts independently and communicate that knowledge efficiently. In particular, we propose an evaluation framework and methodological baseline for a system in which each client is expected to learn a growing set of classes and communicate knowledge of those classes efficiently with other clients, such that, after knowledge merging, the clients should be able to accurately discriminate between classes in the superset of classes observed by the set of clients. We compare a range of learning algorithms for this problem and find that prototypical networks are a strong approach in that they are robust to catastrophic forgetting while incorporating new information efficiently. Furthermore, we show that the online averaging of prototype vectors is effective for client model merging and requires only a small amount of communication overhead, memory, and update time per class with no gradient-based learning or hyperparameter tuning. Additionally, to put our results in context, we find that a simple, prototypical network with four convolutional layers significantly outperforms complex, state of the art continual learning algorithms, increasing the accuracy by over 22% after learning 600 Omniglot classes and over 33% after learning 20 mini-ImageNet classes incrementally. These results have important implications for federated reconnaissance and continual learning more generally by demonstrating that communicating feature vectors is an efficient, robust, and effective means for distributed, continual learning.

Diagrams matter. Unfortunately, the deep learning community has no standard method for diagramming architectures. The current combination of linear algebra notation and ad-hoc diagrams fails to offer the necessary precision to understand architectures in all their detail. However, this detail is critical for faithful implementation, mathematical analysis, further innovation, and ethical assurances. I present neural circuit diagrams, a graphical language tailored to the needs of communicating deep learning architectures. Neural circuit diagrams naturally keep track of the changing arrangement of data, precisely show how operations are broadcast over axes, and display the critical parallel behavior of linear operations. A lingering issue with existing diagramming methods is the inability to simultaneously express the detail of axes and the free arrangement of data, which neural circuit diagrams solve. Their compositional structure is analogous to code, creating a close correspondence between diagrams and implementation. In this work, I introduce neural circuit diagrams for an audience of machine learning researchers. After introducing neural circuit diagrams, I cover a host of architectures to show their utility and breed familiarity. This includes the transformer architecture, convolution (and its difficult-to-explain extensions), residual networks, the U-Net, and the vision transformer. I include a Jupyter notebook that provides evidence for the close correspondence between diagrams and code. Finally, I examine backpropagation using neural circuit diagrams. I show their utility in providing mathematical insight and analyzing algorithms' time and space complexities.

Recent advances in Neural Architecture Search (NAS) such as one-shot NAS offer the ability to extract specialized hardware-aware sub-network configurations from a task-specific super-network. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still under-explored. Popular methods decouple the super-network training from the sub-network search and use performance predictors to reduce the computational burden of searching on different hardware platforms. We propose a flexible search framework that automatically and efficiently finds optimal sub-networks that are optimized for different performance metrics and hardware configurations. Specifically, we show how evolutionary algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate architecture search in a multi-objective setting for various modalities including machine translation and image classification.

Star-convex shapes arise across bio-microscopy and radiology in the form of nuclei, nodules, metastases, and other units. Existing instance segmentation networks for such structures train on densely labeled instances for each dataset, which requires substantial and often impractical manual annotation effort. Further, significant reengineering or finetuning is needed when presented with new datasets and imaging modalities due to changes in contrast, shape, orientation, resolution, and density. We present AnyStar, a domain-randomized generative model that simulates synthetic training data of blob-like objects with randomized appearance, environments, and imaging physics to train general-purpose star-convex instance segmentation networks. As a result, networks trained using our generative model do not require annotated images from unseen datasets. A single network trained on our synthesized data accurately 3D segments C. elegans and P. dumerilii nuclei in fluorescence microscopy, mouse cortical nuclei in micro-CT, zebrafish brain nuclei in EM, and placental cotyledons in human fetal MRI, all without any retraining, finetuning, transfer learning, or domain adaptation. Code is available at https://github.com/neel-dey/AnyStar.

Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs, none have explored its varying performance across different nodes and its underlying reasons. To this end, we aim to demystify which nodes will perform better from the perspective of their local topology. Despite the widespread belief that low-degree nodes exhibit poorer LP performance, our empirical findings provide nuances to this viewpoint and prompt us to propose a better metric, Topological Concentration (TC), based on the intersection of the local subgraph of each node with the ones of its neighbors. We empirically demonstrate that TC has a higher correlation with LP performance than other node-level topological metrics like degree and subgraph density, offering a better way to identify low-performing nodes than using cold-start. With TC, we discover a novel topological distribution shift issue in which newly joined neighbors of a node tend to become less interactive with that node's existing neighbors, compromising the generalizability of node embeddings for LP at testing time. To make the computation of TC scalable, We further propose Approximated Topological Concentration (ATC) and theoretically/empirically justify its efficacy in approximating TC and reducing the computation complexity. Given the positive correlation between node TC and its LP performance, we explore the potential of boosting LP performance via enhancing TC by re-weighting edges in the message-passing and discuss its effectiveness with limitations. Our code is publicly available at https://github.com/YuWVandy/Topo_LP_GNN.

As the size of deep learning models continues to grow, finding optimal models under memory and computation constraints becomes increasingly more important. Although usually the architecture and constituent building blocks of neural networks allow them to be used in a modular way, their training process is not aware of this modularity. Consequently, conventional neural network training lacks the flexibility to adapt the computational load of the model during inference. This paper proposes SortedNet, a generalized and scalable solution to harness the inherent modularity of deep neural networks across various dimensions for efficient dynamic inference. Our training considers a nested architecture for the sub-models with shared parameters and trains them together with the main model in a sorted and probabilistic manner. This sorted training of sub-networks enables us to scale the number of sub-networks to hundreds using a single round of training. We utilize a novel updating scheme during training that combines random sampling of sub-networks with gradient accumulation to improve training efficiency. Furthermore, the sorted nature of our training leads to a search-free sub-network selection at inference time; and the nested architecture of the resulting sub-networks leads to minimal storage requirement and efficient switching between sub-networks at inference. Our general dynamic training approach is demonstrated across various architectures and tasks, including large language models and pre-trained vision models. Experimental results show the efficacy of the proposed approach in achieving efficient sub-networks while outperforming state-of-the-art dynamic training approaches. Our findings demonstrate the feasibility of training up to 160 different sub-models simultaneously, showcasing the extensive scalability of our proposed method while maintaining 96% of the model performance.

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods, however, are known to suffer from two major limitations: over-squashing and poor capturing of long-range dependencies. Recently, Graph Transformers (GTs) emerged as a powerful alternative to Message-Passing Neural Networks (MPNNs). GTs, however, have quadratic computational cost, lack inductive biases on graph structures, and rely on complex Positional/Structural Encodings (SE/PE). In this paper, we show that while Transformers, complex message-passing, and SE/PE are sufficient for good performance in practice, neither is necessary. Motivated by the recent success of State Space Models (SSMs), such as Mamba, we present Graph Mamba Networks (GMNs), a general framework for a new class of GNNs based on selective SSMs. We discuss and categorize the new challenges when adopting SSMs to graph-structured data, and present four required and one optional steps to design GMNs, where we choose (1) Neighborhood Tokenization, (2) Token Ordering, (3) Architecture of Bidirectional Selective SSM Encoder, (4) Local Encoding, and dispensable (5) PE and SE. We further provide theoretical justification for the power of GMNs. Experiments demonstrate that despite much less computational cost, GMNs attain an outstanding performance in long-range, small-scale, large-scale, and heterophilic benchmark datasets.

Graphs have often been used to answer questions about the interaction between real-world entities by taking advantage of their capacity to represent complex topologies. Complex networks are known to be graphs that capture such non-trivial topologies; they are able to represent human phenomena such as epidemic processes, the dynamics of populations, and the urbanization of cities. The investigation of complex networks has been extrapolated to many fields of science, with particular emphasis on computing techniques, including artificial intelligence. In such a case, the analysis of the interaction between entities of interest is transposed to the internal learning of algorithms, a paradigm whose investigation is able to expand the state of the art in Computer Science. By exploring this paradigm, this thesis puts together complex networks and machine learning techniques to improve the understanding of the human phenomena observed in pandemics, pendular migration, and street networks. Accordingly, we contribute with: (i) a new neural network architecture capable of modeling dynamic processes observed in spatial and temporal data with applications in epidemics propagation, weather forecasting, and patient monitoring in intensive care units; (ii) a machine-learning methodology for analyzing and predicting links in the scope of human mobility between all the cities of Brazil; and, (iii) techniques for identifying inconsistencies in the urban planning of cities while tracking the most influential vertices, with applications over Brazilian and worldwide cities. We obtained results sustained by sound evidence of advances to the state of the art in artificial intelligence, rigorous formalisms, and ample experimentation. Our findings rely upon real-world applications in a range of domains, demonstrating the applicability of our methodologies.

Modular neural architectures are gaining increasing attention due to their powerful capability for generalization and sample-efficient adaptation to new domains. However, training modular models, particularly in the early stages, poses challenges due to the optimization difficulties arising from their intrinsic sparse connectivity. Leveraging the knowledge from monolithic models, using techniques such as knowledge distillation, is likely to facilitate the training of modular models and enable them to integrate knowledge from multiple models pretrained on diverse sources. Nevertheless, conventional knowledge distillation approaches are not tailored to modular models and can fail when directly applied due to the unique architectures and the enormous number of parameters involved. Motivated by these challenges, we propose a general module-to-module knowledge distillation (m2mKD) method for transferring knowledge between modules. Our approach involves teacher modules split from a pretrained monolithic model, and student modules of a modular model. m2mKD separately combines these modules with a shared meta model and encourages the student module to mimic the behaviour of the teacher module. We evaluate the effectiveness of m2mKD on two distinct modular neural architectures: Neural Attentive Circuits (NACs) and Vision Mixture-of-Experts (V-MoE). By applying m2mKD to NACs, we achieve significant improvements in IID accuracy on Tiny-ImageNet (up to 5.6%) and OOD robustness on Tiny-ImageNet-R (up to 4.2%). On average, we observe a 1% gain in both ImageNet and ImageNet-R. The V-MoE-Base model trained using m2mKD also achieves 3.5% higher accuracy than end-to-end training on ImageNet. The experimental results demonstrate that our method offers a promising solution for connecting modular networks with pretrained monolithic models. Code is available at https://github.com/kamanphoebe/m2mKD.

Recent advances in Graph Neural Networks (GNNs) have revolutionized graph-structured data modeling, yet traditional GNNs struggle with complex heterogeneous structures prevalent in real-world scenarios. Despite progress in handling heterogeneous interactions, two fundamental challenges persist: noisy data significantly compromising embedding quality and learning performance, and existing methods' inability to capture intricate semantic transitions among heterogeneous relations, which impacts downstream predictions. To address these fundamental issues, we present the Heterogeneous Graph Diffusion Model (DiffGraph), a pioneering framework that introduces an innovative cross-view denoising strategy. This advanced approach transforms auxiliary heterogeneous data into target semantic spaces, enabling precise distillation of task-relevant information. At its core, DiffGraph features a sophisticated latent heterogeneous graph diffusion mechanism, implementing a novel forward and backward diffusion process for superior noise management. This methodology achieves simultaneous heterogeneous graph denoising and cross-type transition, while significantly simplifying graph generation through its latent-space diffusion capabilities. Through rigorous experimental validation on both public and industrial datasets, we demonstrate that DiffGraph consistently surpasses existing methods in link prediction and node classification tasks, establishing new benchmarks for robustness and efficiency in heterogeneous graph processing. The model implementation is publicly available at: https://github.com/HKUDS/DiffGraph.

Network pruning techniques, including weight pruning and filter pruning, reveal that most state-of-the-art neural networks can be accelerated without a significant performance drop. This work focuses on filter pruning which enables accelerated inference with any off-the-shelf deep learning library and hardware. We propose the concept of network pruning spaces that parametrize populations of subnetwork architectures. Based on this concept, we explore the structure aspect of subnetworks that result in minimal loss of accuracy in different pruning regimes and arrive at a series of observations by comparing subnetwork distributions. We conjecture through empirical studies that there exists an optimal FLOPs-to-parameter-bucket ratio related to the design of original network in a pruning regime. Statistically, the structure of a winning subnetwork guarantees an approximately optimal ratio in this regime. Upon our conjectures, we further refine the initial pruning space to reduce the cost of searching a good subnetwork architecture. Our experimental results on ImageNet show that the subnetwork we found is superior to those from the state-of-the-art pruning methods under comparable FLOPs.

Node classification is a classical graph machine learning task on which Graph Neural Networks (GNNs) have recently achieved strong results. However, it is often believed that standard GNNs only work well for homophilous graphs, i.e., graphs where edges tend to connect nodes of the same class. Graphs without this property are called heterophilous, and it is typically assumed that specialized methods are required to achieve strong performance on such graphs. In this work, we challenge this assumption. First, we show that the standard datasets used for evaluating heterophily-specific models have serious drawbacks, making results obtained by using them unreliable. The most significant of these drawbacks is the presence of a large number of duplicate nodes in the datasets Squirrel and Chameleon, which leads to train-test data leakage. We show that removing duplicate nodes strongly affects GNN performance on these datasets. Then, we propose a set of heterophilous graphs of varying properties that we believe can serve as a better benchmark for evaluating the performance of GNNs under heterophily. We show that standard GNNs achieve strong results on these heterophilous graphs, almost always outperforming specialized models. Our datasets and the code for reproducing our experiments are available at https://github.com/yandex-research/heterophilous-graphs

Modeling and estimating mixed memberships for overlapping unipartite un-weighted networks has been well studied in recent years. However, to our knowledge, there is no model for a more general case, the overlapping bipartite weighted networks. To close this gap, we introduce a novel model, the Bipartite Mixed Membership Distribution-Free (BiMMDF) model. Our model allows an adjacency matrix to follow any distribution as long as its expectation has a block structure related to node membership. In particular, BiMMDF can model overlapping bipartite signed networks and it is an extension of many previous models, including the popular mixed membership stochastic blcokmodels. An efficient algorithm with a theoretical guarantee of consistent estimation is applied to fit BiMMDF. We then obtain the separation conditions of BiMMDF for different distributions. Furthermore, we also consider missing edges for sparse networks. The advantage of BiMMDF is demonstrated in extensive synthetic networks and eight real-world networks.

Existing NAS methods suffer from either an excessive amount of time for repetitive sampling and training of many task-irrelevant architectures. To tackle such limitations of existing NAS methods, we propose a paradigm shift from NAS to a novel conditional Neural Architecture Generation (NAG) framework based on diffusion models, dubbed DiffusionNAG. Specifically, we consider the neural architectures as directed graphs and propose a graph diffusion model for generating them. Moreover, with the guidance of parameterized predictors, DiffusionNAG can flexibly generate task-optimal architectures with the desired properties for diverse tasks, by sampling from a region that is more likely to satisfy the properties. This conditional NAG scheme is significantly more efficient than previous NAS schemes which sample the architectures and filter them using the property predictors. We validate the effectiveness of DiffusionNAG through extensive experiments in two predictor-based NAS scenarios: Transferable NAS and Bayesian Optimization (BO)-based NAS. DiffusionNAG achieves superior performance with speedups of up to 35 times when compared to the baselines on Transferable NAS benchmarks. Furthermore, when integrated into a BO-based algorithm, DiffusionNAG outperforms existing BO-based NAS approaches, particularly in the large MobileNetV3 search space on the ImageNet 1K dataset. Code is available at https://github.com/CownowAn/DiffusionNAG.

Recent advances to combine structured regression models and deep neural networks for better interpretability, more expressiveness, and statistically valid uncertainty quantification demonstrate the versatility of semi-structured neural networks (SSNs). We show that techniques to properly identify the contributions of the different model components in SSNs, however, lead to suboptimal network estimation, slower convergence, and degenerated or erroneous predictions. In order to solve these problems while preserving favorable model properties, we propose a non-invasive post-hoc orthogonalization (PHO) that guarantees identifiability of model components and provides better estimation and prediction quality. Our theoretical findings are supported by numerical experiments, a benchmark comparison as well as a real-world application to COVID-19 infections.

Many graph algorithms can be viewed as sets of rules that are iteratively applied, with the number of iterations dependent on the size and complexity of the input graph. Existing machine learning architectures often struggle to represent these algorithmic decisions as discrete state transitions. Therefore, we propose a novel framework: GraphFSA (Graph Finite State Automaton). GraphFSA is designed to learn a finite state automaton that runs on each node of a given graph. We test GraphFSA on cellular automata problems, showcasing its abilities in a straightforward algorithmic setting. For a comprehensive empirical evaluation of our framework, we create a diverse range of synthetic problems. As our main application, we then focus on learning more elaborate graph algorithms. Our findings suggest that GraphFSA exhibits strong generalization and extrapolation abilities, presenting an alternative approach to represent these algorithms.

As giant dense models advance quality but require large amounts of GPU budgets for training, the sparsely gated Mixture-of-Experts (MoE), a kind of conditional computation architecture, is proposed to scale models while keeping their computation constant. Specifically, the input tokens are routed by the gate network and only activates part of the expert network. Existing MoE training systems only support part of mainstream MoE models (e.g. Top k) training under expensive high-bandwidth GPU clusters. In this paper, we present HetuMoE, a high-performance large-scale sparse MoE training system built on Hetu. HetuMoE provides multiple gating strategies and efficient GPU kernel implementations. To further improve the training efficiency on commodity GPU clusters (e.g, with only 1 NiC), we introduce the hierarchical AllToAll communication that combines hierarchical networks and aggregating messages. Compared with existing state-of-the-art MoE systems, HetuMoE obtains at least 15% speedup. Specifically, HetuMoE outperforms DeepSpeed-MoE up to 8.1x under the switch gate with a batch size of 32. Our code is available at: https://github.com/PKU-DAIR/Hetu.

A neural network with the widely-used ReLU activation has been shown to partition the sample space into many convex polytopes for prediction. However, the parameterized way a neural network and other machine learning models use to partition the space has imperfections, e.g., the compromised interpretability for complex models, the inflexibility in decision boundary construction due to the generic character of the model, and the risk of being trapped into shortcut solutions. In contrast, although the non-parameterized models can adorably avoid or downplay these issues, they are usually insufficiently powerful either due to over-simplification or the failure to accommodate the manifold structures of data. In this context, we first propose a new type of machine learning models referred to as Manifoldron that directly derives decision boundaries from data and partitions the space via manifold structure discovery. Then, we systematically analyze the key characteristics of the Manifoldron such as manifold characterization capability and its link to neural networks. The experimental results on 4 synthetic examples, 20 public benchmark datasets, and 1 real-world application demonstrate that the proposed Manifoldron performs competitively compared to the mainstream machine learning models. We have shared our code in https://github.com/wdayang/Manifoldron for free download and evaluation.

Sparse neural networks have shown similar or better generalization performance than their dense counterparts while having higher parameter efficiency. This has motivated a number of works to learn or search for high performing sparse networks. While reports of task performance or efficiency gains are impressive, standard baselines are lacking leading to poor comparability and unreliable reproducibility across methods. In this work, we propose Random Search as a baseline algorithm for finding good sparse configurations and study its performance. We apply Random Search on the node space of an overparameterized network with the goal of finding better initialized sparse sub-networks that are positioned more advantageously in the loss landscape. We record the post-training performances of the found sparse networks and at various levels of sparsity, and compare against both their fully connected parent networks and random sparse configurations at the same sparsity levels. First, we demonstrate performance at different levels of sparsity and highlight that a significant level of performance can still be preserved even when the network is highly sparse. Second, we observe that for this sparse architecture search task, initialized sparse networks found by Random Search neither perform better nor converge more efficiently than their random counterparts. Thus we conclude that Random Search may be viewed as a reasonable neutral baseline for sparsity search methods.

Message passing graph neural networks (GNNs) would appear to be powerful tools to learn distributed algorithms via gradient descent, but generate catastrophically incorrect predictions when nodes update asynchronously during inference. This failure under asynchrony effectively excludes these architectures from many potential applications, such as learning local communication policies between resource-constrained agents in, e.g., robotic swarms or sensor networks. In this work we explore why this failure occurs in common GNN architectures, and identify "implicitly-defined" GNNs as a class of architectures which is provably robust to partially asynchronous "hogwild" inference, adapting convergence guarantees from work in asynchronous and distributed optimization, e.g., Bertsekas (1982); Niu et al. (2011). We then propose a novel implicitly-defined GNN architecture, which we call an energy GNN. We show that this architecture outperforms other GNNs from this class on a variety of synthetic tasks inspired by multi-agent systems, and achieves competitive performance on real-world datasets.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Recently, subgraph GNNs have emerged as an important direction for developing expressive graph neural networks (GNNs). While numerous architectures have been proposed, so far there is still a limited understanding of how various design paradigms differ in terms of expressive power, nor is it clear what design principle achieves maximal expressiveness with minimal architectural complexity. To address these fundamental questions, this paper conducts a systematic study of general node-based subgraph GNNs through the lens of Subgraph Weisfeiler-Lehman Tests (SWL). Our central result is to build a complete hierarchy of SWL with strictly growing expressivity. Concretely, we prove that any node-based subgraph GNN falls into one of the six SWL equivalence classes, among which SSWL achieves the maximal expressive power. We also study how these equivalence classes differ in terms of their practical expressiveness such as encoding graph distance and biconnectivity. Furthermore, we give a tight expressivity upper bound of all SWL algorithms by establishing a close relation with localized versions of WL and Folklore WL (FWL) tests. Our results provide insights into the power of existing subgraph GNNs, guide the design of new architectures, and point out their limitations by revealing an inherent gap with the 2-FWL test. Finally, experiments demonstrate that SSWL-inspired subgraph GNNs can significantly outperform prior architectures on multiple benchmarks despite great simplicity.

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context of message-passing neural networks, we build hierarchies of sum-product networks (SPNs) where the parameters of a parent SPN are learnable transformations of the a-posterior mixing probabilities of its children's sum units. Due to weight sharing and the tree-shaped computation graphs of GSPNs, we obtain the efficiency and efficacy of deep graph networks with the additional advantages of a probabilistic model. We show the model's competitiveness on scarce supervision scenarios, under missing data, and for graph classification in comparison to popular neural models. We complement the experiments with qualitative analyses on hyper-parameters and the model's ability to answer probabilistic queries.

Backpropagation, which uses the chain rule, is the de-facto standard algorithm for optimizing neural networks nowadays. Recently, Hinton (2022) proposed the forward-forward algorithm, a promising alternative that optimizes neural nets layer-by-layer, without propagating gradients throughout the network. Although such an approach has several advantages over back-propagation and shows promising results, the fact that each layer is being trained independently limits the optimization process. Specifically, it prevents the network's layers from collaborating to learn complex and rich features. In this work, we study layer collaboration in the forward-forward algorithm. We show that the current version of the forward-forward algorithm is suboptimal when considering information flow in the network, resulting in a lack of collaboration between layers of the network. We propose an improved version that supports layer collaboration to better utilize the network structure, while not requiring any additional assumptions or computations. We empirically demonstrate the efficacy of the proposed version when considering both information flow and objective metrics. Additionally, we provide a theoretical motivation for the proposed method, inspired by functional entropy theory.

Graph generation is integral to various engineering and scientific disciplines. Nevertheless, existing methodologies tend to overlook the generation of edge attributes. However, we identify critical applications where edge attributes are essential, making prior methods potentially unsuitable in such contexts. Moreover, while trivial adaptations are available, empirical investigations reveal their limited efficacy as they do not properly model the interplay among graph components. To address this, we propose a joint score-based model of nodes and edges for graph generation that considers all graph components. Our approach offers two key novelties: (i) node and edge attributes are combined in an attention module that generates samples based on the two ingredients; and (ii) node, edge and adjacency information are mutually dependent during the graph diffusion process. We evaluate our method on challenging benchmarks involving real-world and synthetic datasets in which edge features are crucial. Additionally, we introduce a new synthetic dataset that incorporates edge values. Furthermore, we propose a novel application that greatly benefits from the method due to its nature: the generation of traffic scenes represented as graphs. Our method outperforms other graph generation methods, demonstrating a significant advantage in edge-related measures.

To bridge the gaps between topology-aware Graph Neural Networks (GNNs) and inference-efficient Multi-Layer Perceptron (MLPs), GLNN proposes to distill knowledge from a well-trained teacher GNN into a student MLP. Despite their great progress, comparatively little work has been done to explore the reliability of different knowledge points (nodes) in GNNs, especially their roles played during distillation. In this paper, we first quantify the knowledge reliability in GNN by measuring the invariance of their information entropy to noise perturbations, from which we observe that different knowledge points (1) show different distillation speeds (temporally); (2) are differentially distributed in the graph (spatially). To achieve reliable distillation, we propose an effective approach, namely Knowledge-inspired Reliable Distillation (KRD), that models the probability of each node being an informative and reliable knowledge point, based on which we sample a set of additional reliable knowledge points as supervision for training student MLPs. Extensive experiments show that KRD improves over the vanilla MLPs by 12.62% and outperforms its corresponding teacher GNNs by 2.16% averaged over 7 datasets and 3 GNN architectures.

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective way to reduce the labeling effort is to pre-train an expressive GNN model on unlabeled data with self-supervision and then transfer the learned model to downstream tasks with only a few labels. In this paper, we present the GPT-GNN framework to initialize GNNs by generative pre-training. GPT-GNN introduces a self-supervised attributed graph generation task to pre-train a GNN so that it can capture the structural and semantic properties of the graph. We factorize the likelihood of the graph generation into two components: 1) Attribute Generation and 2) Edge Generation. By modeling both components, GPT-GNN captures the inherent dependency between node attributes and graph structure during the generative process. Comprehensive experiments on the billion-scale Open Academic Graph and Amazon recommendation data demonstrate that GPT-GNN significantly outperforms state-of-the-art GNN models without pre-training by up to 9.1% across various downstream tasks.

Graph pooling compresses graph information into a compact representation. State-of-the-art graph pooling methods follow a hierarchical approach, which reduces the graph size step-by-step. These methods must balance memory efficiency with preserving node information, depending on whether they use node dropping or node clustering. Additionally, fixed pooling ratios or numbers of pooling layers are predefined for all graphs, which prevents personalized pooling structures from being captured for each individual graph. In this work, inspired by bottom-up grammar induction, we propose an efficient graph parsing algorithm to infer the pooling structure, which then drives graph pooling. The resulting Graph Parsing Network (GPN) adaptively learns personalized pooling structure for each individual graph. GPN benefits from the discrete assignments generated by the graph parsing algorithm, allowing good memory efficiency while preserving node information intact. Experimental results on standard benchmarks demonstrate that GPN outperforms state-of-the-art graph pooling methods in graph classification tasks while being able to achieve competitive performance in node classification tasks. We also conduct a graph reconstruction task to show GPN's ability to preserve node information and measure both memory and time efficiency through relevant tests.

Binary neural networks (BNNs) have been widely adopted to reduce the computational cost and memory storage on edge-computing devices by using one-bit representation for activations and weights. However, as neural networks become wider/deeper to improve accuracy and meet practical requirements, the computational burden remains a significant challenge even on the binary version. To address these issues, this paper proposes a novel method called Minimum Spanning Tree (MST) compression that learns to compress and accelerate BNNs. The proposed architecture leverages an observation from previous works that an output channel in a binary convolution can be computed using another output channel and XNOR operations with weights that differ from the weights of the reused channel. We first construct a fully connected graph with vertices corresponding to output channels, where the distance between two vertices is the number of different values between the weight sets used for these outputs. Then, the MST of the graph with the minimum depth is proposed to reorder output calculations, aiming to reduce computational cost and latency. Moreover, we propose a new learning algorithm to reduce the total MST distance during training. Experimental results on benchmark models demonstrate that our method achieves significant compression ratios with negligible accuracy drops, making it a promising approach for resource-constrained edge-computing devices.

Training a high-quality deep neural network requires choosing suitable hyperparameters, which is a non-trivial and expensive process. Current works try to automatically optimize or design principles of hyperparameters, such that they can generalize to diverse unseen scenarios. However, most designs or optimization methods are agnostic to the choice of network structures, and thus largely ignore the impact of neural architectures on hyperparameters. In this work, we precisely characterize the dependence of initializations and maximal learning rates on the network architecture, which includes the network depth, width, convolutional kernel size, and connectivity patterns. By pursuing every parameter to be maximally updated with the same mean squared change in pre-activations, we can generalize our initialization and learning rates across MLPs (multi-layer perception) and CNNs (convolutional neural network) with sophisticated graph topologies. We verify our principles with comprehensive experiments. More importantly, our strategy further sheds light on advancing current benchmarks for architecture design. A fair comparison of AutoML algorithms requires accurate network rankings. However, we demonstrate that network rankings can be easily changed by better training networks in benchmarks with our architecture-aware learning rates and initialization.

Differentiable ARchiTecture Search (DARTS) is one of the most trending Neural Architecture Search (NAS) methods. It drastically reduces search cost by resorting to weight-sharing. However, it also dramatically reduces the search space, thus excluding potential promising architectures. In this article, we propose D-DARTS, a solution that addresses this problem by nesting neural networks at the cell level instead of using weight-sharing to produce more diversified and specialized architectures. Moreover, we introduce a novel algorithm that can derive deeper architectures from a few trained cells, increasing performance and saving computation time. In addition, we also present an alternative search space (DARTOpti) in which we optimize existing handcrafted architectures (e.g., ResNet) rather than starting from scratch. This approach is accompanied by a novel metric that measures the distance between architectures inside our custom search space. Our solution reaches competitive performance on multiple computer vision tasks. Code and pretrained models can be accessed at https://github.com/aheuillet/D-DARTS.

One of the most surprising puzzles in neural network generalisation is grokking: a network with perfect training accuracy but poor generalisation will, upon further training, transition to perfect generalisation. We propose that grokking occurs when the task admits a generalising solution and a memorising solution, where the generalising solution is slower to learn but more efficient, producing larger logits with the same parameter norm. We hypothesise that memorising circuits become more inefficient with larger training datasets while generalising circuits do not, suggesting there is a critical dataset size at which memorisation and generalisation are equally efficient. We make and confirm four novel predictions about grokking, providing significant evidence in favour of our explanation. Most strikingly, we demonstrate two novel and surprising behaviours: ungrokking, in which a network regresses from perfect to low test accuracy, and semi-grokking, in which a network shows delayed generalisation to partial rather than perfect test accuracy.

Graph generation with Machine Learning is an open problem with applications in various research fields. In this work, we propose to cast the generative process of a graph into a sequential one, relying on a node ordering procedure. We use this sequential process to design a novel generative model composed of two recurrent neural networks that learn to predict the edges of graphs: the first network generates one endpoint of each edge, while the second network generates the other endpoint conditioned on the state of the first. We test our approach extensively on five different datasets, comparing with two well-known baselines coming from graph literature, and two recurrent approaches, one of which holds state of the art performances. Evaluation is conducted considering quantitative and qualitative characteristics of the generated samples. Results show that our approach is able to yield novel, and unique graphs originating from very different distributions, while retaining structural properties very similar to those in the training sample. Under the proposed evaluation framework, our approach is able to reach performances comparable to the current state of the art on the graph generation task.

Network pruning reduces the computation costs of an over-parameterized network without performance damage. Prevailing pruning algorithms pre-define the width and depth of the pruned networks, and then transfer parameters from the unpruned network to pruned networks. To break the structure limitation of the pruned networks, we propose to apply neural architecture search to search directly for a network with flexible channel and layer sizes. The number of the channels/layers is learned by minimizing the loss of the pruned networks. The feature map of the pruned network is an aggregation of K feature map fragments (generated by K networks of different sizes), which are sampled based on the probability distribution.The loss can be back-propagated not only to the network weights, but also to the parameterized distribution to explicitly tune the size of the channels/layers. Specifically, we apply channel-wise interpolation to keep the feature map with different channel sizes aligned in the aggregation procedure. The maximum probability for the size in each distribution serves as the width and depth of the pruned network, whose parameters are learned by knowledge transfer, e.g., knowledge distillation, from the original networks. Experiments on CIFAR-10, CIFAR-100 and ImageNet demonstrate the effectiveness of our new perspective of network pruning compared to traditional network pruning algorithms. Various searching and knowledge transfer approaches are conducted to show the effectiveness of the two components. Code is at: https://github.com/D-X-Y/NAS-Projects.

Higher-order interactions (HOIs) are ubiquitous in real-world complex systems and applications. Investigation of deep learning for HOIs, thus, has become a valuable agenda for the data mining and machine learning communities. As networks of HOIs are expressed mathematically as hypergraphs, hypergraph neural networks (HNNs) have emerged as a powerful tool for representation learning on hypergraphs. Given the emerging trend, we present the first survey dedicated to HNNs, with an in-depth and step-by-step guide. Broadly, the present survey overviews HNN architectures, training strategies, and applications. First, we break existing HNNs down into four design components: (i) input features, (ii) input structures, (iii) message-passing schemes, and (iv) training strategies. Second, we examine how HNNs address and learn HOIs with each of their components. Third, we overview the recent applications of HNNs in recommendation, bioinformatics and medical science, time series analysis, and computer vision. Lastly, we conclude with a discussion on limitations and future directions.

We propose the convergent graph solver (CGS), a deep learning method that learns iterative mappings to predict the properties of a graph system at its stationary state (fixed point) with guaranteed convergence. CGS systematically computes the fixed points of a target graph system and decodes them to estimate the stationary properties of the system without the prior knowledge of existing solvers or intermediate solutions. The forward propagation of CGS proceeds in three steps: (1) constructing the input dependent linear contracting iterative maps, (2) computing the fixed-points of the linear maps, and (3) decoding the fixed-points to estimate the properties. The contractivity of the constructed linear maps guarantees the existence and uniqueness of the fixed points following the Banach fixed point theorem. To train CGS efficiently, we also derive a tractable analytical expression for its gradient by leveraging the implicit function theorem. We evaluate the performance of CGS by applying it to various network-analytic and graph benchmark problems. The results indicate that CGS has competitive capabilities for predicting the stationary properties of graph systems, irrespective of whether the target systems are linear or non-linear. CGS also shows high performance for graph classification problems where the existence or the meaning of a fixed point is hard to be clearly defined, which highlights the potential of CGS as a general graph neural network architecture.

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in studying numerous subgraph problems, on top of the ordinary graph problems. Many algorithms are proposed in studying subgraph problems, where one common approach is by extracting the patterns and structures of a given graph. Due to the complex structures of certain types of graphs and to improve overall performances of the existing frameworks, machine learning techniques have recently been employed in dealing with various subgraph problems. In this article, we present a comprehensive review on five well known subgraph problems that have been tackled by using machine learning methods. They are subgraph isomorphism (both counting and matching), maximum common subgraph, community detection and community search problems. We provide an outline of each proposed method, and examine its designs and performances. We also explore non-learning-based algorithms for each problem and a brief discussion is given. We then suggest some promising research directions in this area, hoping that relevant subgraph problems can be tackled by using a similar strategy. Since there is a huge growth in employing machine learning techniques in recent years, we believe that this survey will serve as a good reference point to relevant research communities.

Universality is a key hypothesis in mechanistic interpretability -- that different models learn similar features and circuits when trained on similar tasks. In this work, we study the universality hypothesis by examining how small neural networks learn to implement group composition. We present a novel algorithm by which neural networks may implement composition for any finite group via mathematical representation theory. We then show that networks consistently learn this algorithm by reverse engineering model logits and weights, and confirm our understanding using ablations. By studying networks of differing architectures trained on various groups, we find mixed evidence for universality: using our algorithm, we can completely characterize the family of circuits and features that networks learn on this task, but for a given network the precise circuits learned -- as well as the order they develop -- are arbitrary.

Natural data is redundant yet predominant architectures tile computation uniformly across their input and output space. We propose the Recurrent Interface Networks (RINs), an attention-based architecture that decouples its core computation from the dimensionality of the data, enabling adaptive computation for more scalable generation of high-dimensional data. RINs focus the bulk of computation (i.e. global self-attention) on a set of latent tokens, using cross-attention to read and write (i.e. route) information between latent and data tokens. Stacking RIN blocks allows bottom-up (data to latent) and top-down (latent to data) feedback, leading to deeper and more expressive routing. While this routing introduces challenges, this is less problematic in recurrent computation settings where the task (and routing problem) changes gradually, such as iterative generation with diffusion models. We show how to leverage recurrence by conditioning the latent tokens at each forward pass of the reverse diffusion process with those from prior computation, i.e. latent self-conditioning. RINs yield state-of-the-art pixel diffusion models for image and video generation, scaling to 1024X1024 images without cascades or guidance, while being domain-agnostic and up to 10X more efficient than 2D and 3D U-Nets.

Conditional computing processes an input using only part of the neural network's computational units. Learning to execute parts of a deep convolutional network by routing individual samples has several advantages: Reducing the computational burden is an obvious advantage. Furthermore, if similar classes are routed to the same path, that part of the network learns to discriminate between finer differences and better classification accuracies can be attained with fewer parameters. Recently, several papers have exploited this idea to take a particular child of a node in a tree-shaped network or to skip parts of a network. In this work, we follow a Trellis-based approach for generating specific execution paths in a deep convolutional neural network. We have designed routing mechanisms that use differentiable information gain-based cost functions to determine which subset of features in a convolutional layer will be executed. We call our method Conditional Information Gain Trellis (CIGT). We show that our conditional execution mechanism achieves comparable or better model performance compared to unconditional baselines, using only a fraction of the computational resources.

While most network embedding techniques model the relative positions of nodes in a network, recently there has been significant interest in structural embeddings that model node role equivalences, irrespective of their distances to any specific nodes. We present PhUSION, a proximity-based unified framework for computing structural and positional node embeddings, which leverages well-established methods for calculating node proximity scores. Clarifying a point of contention in the literature, we show which step of PhUSION produces the different kinds of embeddings and what steps can be used by both. Moreover, by aggregating the PhUSION node embeddings, we obtain graph-level features that model information lost by previous graph feature learning and kernel methods. In a comprehensive empirical study with over 10 datasets, 4 tasks, and 35 methods, we systematically reveal successful design choices for node and graph-level machine learning with embeddings.

Recently, there has been a surge of interest in employing neural networks for graph generation, a fundamental statistical learning problem with critical applications like molecule design and community analysis. However, most approaches encounter significant limitations when generating large-scale graphs. This is due to their requirement to output the full adjacency matrices whose size grows quadratically with the number of nodes. In response to this challenge, we introduce a new, simple, and scalable graph representation named gap encoded edge list (GEEL) that has a small representation size that aligns with the number of edges. In addition, GEEL significantly reduces the vocabulary size by incorporating the gap encoding and bandwidth restriction schemes. GEEL can be autoregressively generated with the incorporation of node positional encoding, and we further extend GEEL to deal with attributed graphs by designing a new grammar. Our findings reveal that the adoption of this compact representation not only enhances scalability but also bolsters performance by simplifying the graph generation process. We conduct a comprehensive evaluation across ten non-attributed and two molecular graph generation tasks, demonstrating the effectiveness of GEEL.

Graph neural networks have recently achieved remarkable success in representing graph-structured data, with rapid progress in both the node embedding and graph pooling methods. Yet, they mostly focus on capturing information from the nodes considering their connectivity, and not much work has been done in representing the edges, which are essential components of a graph. However, for tasks such as graph reconstruction and generation, as well as graph classification tasks for which the edges are important for discrimination, accurately representing edges of a given graph is crucial to the success of the graph representation learning. To this end, we propose a novel edge representation learning framework based on Dual Hypergraph Transformation (DHT), which transforms the edges of a graph into the nodes of a hypergraph. This dual hypergraph construction allows us to apply message-passing techniques for node representations to edges. After obtaining edge representations from the hypergraphs, we then cluster or drop edges to obtain holistic graph-level edge representations. We validate our edge representation learning method with hypergraphs on diverse graph datasets for graph representation and generation performance, on which our method largely outperforms existing graph representation learning methods. Moreover, our edge representation learning and pooling method also largely outperforms state-of-the-art graph pooling methods on graph classification, not only because of its accurate edge representation learning, but also due to its lossless compression of the nodes and removal of irrelevant edges for effective message-passing.

State-of-the-art Graph Neural Networks (GNNs) have limited scalability with respect to the graph and model sizes. On large graphs, increasing the model depth often means exponential expansion of the scope (i.e., receptive field). Beyond just a few layers, two fundamental challenges emerge: 1. degraded expressivity due to oversmoothing, and 2. expensive computation due to neighborhood explosion. We propose a design principle to decouple the depth and scope of GNNs -- to generate representation of a target entity (i.e., a node or an edge), we first extract a localized subgraph as the bounded-size scope, and then apply a GNN of arbitrary depth on top of the subgraph. A properly extracted subgraph consists of a small number of critical neighbors, while excluding irrelevant ones. The GNN, no matter how deep it is, smooths the local neighborhood into informative representation rather than oversmoothing the global graph into "white noise". Theoretically, decoupling improves the GNN expressive power from the perspectives of graph signal processing (GCN), function approximation (GraphSAGE) and topological learning (GIN). Empirically, on seven graphs (with up to 110M nodes) and six backbone GNN architectures, our design achieves significant accuracy improvement with orders of magnitude reduction in computation and hardware cost.

Despite its outstanding performance in various graph tasks, vanilla Message Passing Neural Network (MPNN) usually fails in link prediction tasks, as it only uses representations of two individual target nodes and ignores the pairwise relation between them. To capture the pairwise relations, some models add manual features to the input graph and use the output of MPNN to produce pairwise representations. In contrast, others directly use manual features as pairwise representations. Though this simplification avoids applying a GNN to each link individually and thus improves scalability, these models still have much room for performance improvement due to the hand-crafted and unlearnable pairwise features. To upgrade performance while maintaining scalability, we propose Neural Common Neighbor (NCN), which uses learnable pairwise representations. To further boost NCN, we study the unobserved link problem. The incompleteness of the graph is ubiquitous and leads to distribution shifts between the training and test set, loss of common neighbor information, and performance degradation of models. Therefore, we propose two intervention methods: common neighbor completion and target link removal. Combining the two methods with NCN, we propose Neural Common Neighbor with Completion (NCNC). NCN and NCNC outperform recent strong baselines by large margins. NCNC achieves state-of-the-art performance in link prediction tasks. Our code is available at https://github.com/GraphPKU/NeuralCommonNeighbor.

Recently, webly supervised learning (WSL) has been studied to leverage numerous and accessible data from the Internet. Most existing methods focus on learning noise-robust models from web images while neglecting the performance drop caused by the differences between web domain and real-world domain. However, only by tackling the performance gap above can we fully exploit the practical value of web datasets. To this end, we propose a Few-shot guided Prototypical (FoPro) representation learning method, which only needs a few labeled examples from reality and can significantly improve the performance in the real-world domain. Specifically, we initialize each class center with few-shot real-world data as the ``realistic" prototype. Then, the intra-class distance between web instances and ``realistic" prototypes is narrowed by contrastive learning. Finally, we measure image-prototype distance with a learnable metric. Prototypes are polished by adjacent high-quality web images and involved in removing distant out-of-distribution samples. In experiments, FoPro is trained on web datasets with a few real-world examples guided and evaluated on real-world datasets. Our method achieves the state-of-the-art performance on three fine-grained datasets and two large-scale datasets. Compared with existing WSL methods under the same few-shot settings, FoPro still excels in real-world generalization. Code is available at https://github.com/yuleiqin/fopro.

Inferring objects and their relationships from an image in the form of a scene graph is useful in many applications at the intersection of vision and language. We consider a challenging problem of compositional generalization that emerges in this task due to a long tail data distribution. Current scene graph generation models are trained on a tiny fraction of the distribution corresponding to the most frequent compositions, e.g. <cup, on, table>. However, test images might contain zero- and few-shot compositions of objects and relationships, e.g. <cup, on, surfboard>. Despite each of the object categories and the predicate (e.g. 'on') being frequent in the training data, the models often fail to properly understand such unseen or rare compositions. To improve generalization, it is natural to attempt increasing the diversity of the training distribution. However, in the graph domain this is non-trivial. To that end, we propose a method to synthesize rare yet plausible scene graphs by perturbing real ones. We then propose and empirically study a model based on conditional generative adversarial networks (GANs) that allows us to generate visual features of perturbed scene graphs and learn from them in a joint fashion. When evaluated on the Visual Genome dataset, our approach yields marginal, but consistent improvements in zero- and few-shot metrics. We analyze the limitations of our approach indicating promising directions for future research.

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive to information contained at distant nodes. Despite recent methods introduced to mitigate this issue, an understanding of the causes for over-squashing and of possible solutions are lacking. In this theoretical work, we prove that: (i) Neural network width can mitigate over-squashing, but at the cost of making the whole network more sensitive; (ii) Conversely, depth cannot help mitigate over-squashing: increasing the number of layers leads to over-squashing being dominated by vanishing gradients; (iii) The graph topology plays the greatest role, since over-squashing occurs between nodes at high commute (access) time. Our analysis provides a unified framework to study different recent methods introduced to cope with over-squashing and serves as a justification for a class of methods that fall under graph rewiring.

Realistic graphs contain both (1) rich self-features of nodes and (2) informative structures of neighborhoods, jointly handled by a Graph Neural Network (GNN) in the typical setup. We propose to decouple the two modalities by Mixture of weak and strong experts (Mowst), where the weak expert is a light-weight Multi-layer Perceptron (MLP), and the strong expert is an off-the-shelf GNN. To adapt the experts' collaboration to different target nodes, we propose a "confidence" mechanism based on the dispersion of the weak expert's prediction logits. The strong expert is conditionally activated in the low-confidence region when either the node's classification relies on neighborhood information, or the weak expert has low model quality. We reveal interesting training dynamics by analyzing the influence of the confidence function on loss: our training algorithm encourages the specialization of each expert by effectively generating soft splitting of the graph. In addition, our "confidence" design imposes a desirable bias toward the strong expert to benefit from GNN's better generalization capability. Mowst is easy to optimize and achieves strong expressive power, with a computation cost comparable to a single GNN. Empirically, Mowst on 4 backbone GNN architectures show significant accuracy improvement on 6 standard node classification benchmarks, including both homophilous and heterophilous graphs (https://github.com/facebookresearch/mowst-gnn).

There is large consent that successful training of deep networks requires many thousand annotated training samples. In this paper, we present a network and training strategy that relies on the strong use of data augmentation to use the available annotated samples more efficiently. The architecture consists of a contracting path to capture context and a symmetric expanding path that enables precise localization. We show that such a network can be trained end-to-end from very few images and outperforms the prior best method (a sliding-window convolutional network) on the ISBI challenge for segmentation of neuronal structures in electron microscopic stacks. Using the same network trained on transmitted light microscopy images (phase contrast and DIC) we won the ISBI cell tracking challenge 2015 in these categories by a large margin. Moreover, the network is fast. Segmentation of a 512x512 image takes less than a second on a recent GPU. The full implementation (based on Caffe) and the trained networks are available at http://lmb.informatik.uni-freiburg.de/people/ronneber/u-net .

Unlike cloud-based deep learning models that are often large and uniform, edge-deployed models usually demand customization for domain-specific tasks and resource-limited environments. Such customization processes can be costly and time-consuming due to the diversity of edge scenarios and the training load for each scenario. Although various approaches have been proposed for rapid resource-oriented customization and task-oriented customization respectively, achieving both of them at the same time is challenging. Drawing inspiration from the generative AI and the modular composability of neural networks, we introduce NN-Factory, an one-for-all framework to generate customized lightweight models for diverse edge scenarios. The key idea is to use a generative model to directly produce the customized models, instead of training them. The main components of NN-Factory include a modular supernet with pretrained modules that can be conditionally activated to accomplish different tasks and a generative module assembler that manipulate the modules according to task and sparsity requirements. Given an edge scenario, NN-Factory can efficiently customize a compact model specialized in the edge task while satisfying the edge resource constraints by searching for the optimal strategy to assemble the modules. Based on experiments on image classification and object detection tasks with different edge devices, NN-Factory is able to generate high-quality task- and resource-specific models within few seconds, faster than conventional model customization approaches by orders of magnitude.

Self-supervised learning (SSL) for graph neural networks (GNNs) has attracted increasing attention from the graph machine learning community in recent years, owing to its capability to learn performant node embeddings without costly label information. One weakness of conventional SSL frameworks for GNNs is that they learn through a single philosophy, such as mutual information maximization or generative reconstruction. When applied to various downstream tasks, these frameworks rarely perform equally well for every task, because one philosophy may not span the extensive knowledge required for all tasks. To enhance the task generalization across tasks, as an important first step forward in exploring fundamental graph models, we introduce PARETOGNN, a multi-task SSL framework for node representation learning over graphs. Specifically, PARETOGNN is self-supervised by manifold pretext tasks observing multiple philosophies. To reconcile different philosophies, we explore a multiple-gradient descent algorithm, such that PARETOGNN actively learns from every pretext task while minimizing potential conflicts. We conduct comprehensive experiments over four downstream tasks (i.e., node classification, node clustering, link prediction, and partition prediction), and our proposal achieves the best overall performance across tasks on 11 widely adopted benchmark datasets. Besides, we observe that learning from multiple philosophies enhances not only the task generalization but also the single task performances, demonstrating that PARETOGNN achieves better task generalization via the disjoint yet complementary knowledge learned from different philosophies. Our code is publicly available at https://github.com/jumxglhf/ParetoGNN.

We present an end-to-end deep learning segmentation method by combining a 3D UNet architecture with a graph neural network (GNN) model. In this approach, the convolutional layers at the deepest level of the UNet are replaced by a GNN-based module with a series of graph convolutions. The dense feature maps at this level are transformed into a graph input to the GNN module. The incorporation of graph convolutions in the UNet provides nodes in the graph with information that is based on node connectivity, in addition to the local features learnt through the downsampled paths. This information can help improve segmentation decisions. By stacking several graph convolution layers, the nodes can access higher order neighbourhood information without substantial increase in computational expense. We propose two types of node connectivity in the graph adjacency: i) one predefined and based on a regular node neighbourhood, and ii) one dynamically computed during training and using the nearest neighbour nodes in the feature space. We have applied this method to the task of segmenting the airway tree from chest CT scans. Experiments have been performed on 32 CTs from the Danish Lung Cancer Screening Trial dataset. We evaluate the performance of the UNet-GNN models with two types of graph adjacency and compare it with the baseline UNet.

The heterogeneous network is a robust data abstraction that can model entities of different types interacting in various ways. Such heterogeneity brings rich semantic information but presents nontrivial challenges in aggregating the heterogeneous relationships between objects - especially those of higher-order indirect relations. Recent graph neural network approaches for representation learning on heterogeneous networks typically employ the attention mechanism, which is often only optimized for predictions based on direct links. Furthermore, even though most deep learning methods can aggregate higher-order information by building deeper models, such a scheme can diminish the degree of interpretability. To overcome these challenges, we explore an architecture - Layer-stacked ATTention Embedding (LATTE) - that automatically decomposes higher-order meta relations at each layer to extract the relevant heterogeneous neighborhood structures for each node. Additionally, by successively stacking layer representations, the learned node embedding offers a more interpretable aggregation scheme for nodes of different types at different neighborhood ranges. We conducted experiments on several benchmark heterogeneous network datasets. In both transductive and inductive node classification tasks, LATTE can achieve state-of-the-art performance compared to existing approaches, all while offering a lightweight model. With extensive experimental analyses and visualizations, the framework can demonstrate the ability to extract informative insights on heterogeneous networks.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

We present a cascaded diffusion model based on a part-level implicit 3D representation. Our model achieves state-of-the-art generation quality and also enables part-level shape editing and manipulation without any additional training in conditional setup. Diffusion models have demonstrated impressive capabilities in data generation as well as zero-shot completion and editing via a guided reverse process. Recent research on 3D diffusion models has focused on improving their generation capabilities with various data representations, while the absence of structural information has limited their capability in completion and editing tasks. We thus propose our novel diffusion model using a part-level implicit representation. To effectively learn diffusion with high-dimensional embedding vectors of parts, we propose a cascaded framework, learning diffusion first on a low-dimensional subspace encoding extrinsic parameters of parts and then on the other high-dimensional subspace encoding intrinsic attributes. In the experiments, we demonstrate the outperformance of our method compared with the previous ones both in generation and part-level completion and manipulation tasks.

Decentralized learning with private data is a central problem in machine learning. We propose a novel distillation-based decentralized learning technique that allows multiple agents with private non-iid data to learn from each other, without having to share their data, weights or weight updates. Our approach is communication efficient, utilizes an unlabeled public dataset and uses multiple auxiliary heads for each client, greatly improving training efficiency in the case of heterogeneous data. This approach allows individual models to preserve and enhance performance on their private tasks while also dramatically improving their performance on the global aggregated data distribution. We study the effects of data and model architecture heterogeneity and the impact of the underlying communication graph topology on learning efficiency and show that our agents can significantly improve their performance compared to learning in isolation.

Many complex tasks can be decomposed into simpler, independent parts. Discovering such underlying compositional structure has the potential to enable compositional generalization. Despite progress, our most powerful systems struggle to compose flexibly. It therefore seems natural to make models more modular to help capture the compositional nature of many tasks. However, it is unclear under which circumstances modular systems can discover hidden compositional structure. To shed light on this question, we study a teacher-student setting with a modular teacher where we have full control over the composition of ground truth modules. This allows us to relate the problem of compositional generalization to that of identification of the underlying modules. In particular we study modularity in hypernetworks representing a general class of multiplicative interactions. We show theoretically that identification up to linear transformation purely from demonstrations is possible without having to learn an exponential number of module combinations. We further demonstrate empirically that under the theoretically identified conditions, meta-learning from finite data can discover modular policies that generalize compositionally in a number of complex environments.

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

This work explores hypernetworks: an approach of using a one network, also known as a hypernetwork, to generate the weights for another network. Hypernetworks provide an abstraction that is similar to what is found in nature: the relationship between a genotype - the hypernetwork - and a phenotype - the main network. Though they are also reminiscent of HyperNEAT in evolution, our hypernetworks are trained end-to-end with backpropagation and thus are usually faster. The focus of this work is to make hypernetworks useful for deep convolutional networks and long recurrent networks, where hypernetworks can be viewed as relaxed form of weight-sharing across layers. Our main result is that hypernetworks can generate non-shared weights for LSTM and achieve near state-of-the-art results on a variety of sequence modelling tasks including character-level language modelling, handwriting generation and neural machine translation, challenging the weight-sharing paradigm for recurrent networks. Our results also show that hypernetworks applied to convolutional networks still achieve respectable results for image recognition tasks compared to state-of-the-art baseline models while requiring fewer learnable parameters.

Deep learning has proven itself as a successful set of models for learning useful semantic representations of data. These, however, are mostly implicitly learned as part of a classification task. In this paper we propose the triplet network model, which aims to learn useful representations by distance comparisons. A similar model was defined by Wang et al. (2014), tailor made for learning a ranking for image information retrieval. Here we demonstrate using various datasets that our model learns a better representation than that of its immediate competitor, the Siamese network. We also discuss future possible usage as a framework for unsupervised learning.

We develop an approach to growing deep network architectures over the course of training, driven by a principled combination of accuracy and sparsity objectives. Unlike existing pruning or architecture search techniques that operate on full-sized models or supernet architectures, our method can start from a small, simple seed architecture and dynamically grow and prune both layers and filters. By combining a continuous relaxation of discrete network structure optimization with a scheme for sampling sparse subnetworks, we produce compact, pruned networks, while also drastically reducing the computational expense of training. For example, we achieve 49.7% inference FLOPs and 47.4% training FLOPs savings compared to a baseline ResNet-50 on ImageNet, while maintaining 75.2% top-1 accuracy -- all without any dedicated fine-tuning stage. Experiments across CIFAR, ImageNet, PASCAL VOC, and Penn Treebank, with convolutional networks for image classification and semantic segmentation, and recurrent networks for language modeling, demonstrate that we both train faster and produce more efficient networks than competing architecture pruning or search methods.

Pruning is a well-established technique for removing unnecessary structure from neural networks after training to improve the performance of inference. Several recent results have explored the possibility of pruning at initialization time to provide similar benefits during training. In particular, the "lottery ticket hypothesis" conjectures that typical neural networks contain small subnetworks that can train to similar accuracy in a commensurate number of steps. The evidence for this claim is that a procedure based on iterative magnitude pruning (IMP) reliably finds such subnetworks retroactively on small vision tasks. However, IMP fails on deeper networks, and proposed methods to prune before training or train pruned networks encounter similar scaling limitations. In this paper, we argue that these efforts have struggled on deeper networks because they have focused on pruning precisely at initialization. We modify IMP to search for subnetworks that could have been obtained by pruning early in training (0.1% to 7% through) rather than at iteration 0. With this change, it finds small subnetworks of deeper networks (e.g., 80% sparsity on Resnet-50) that can complete the training process to match the accuracy of the original network on more challenging tasks (e.g., ImageNet). In situations where IMP fails at iteration 0, the accuracy benefits of delaying pruning accrue rapidly over the earliest iterations of training. To explain these behaviors, we study subnetwork "stability," finding that - as accuracy improves in this fashion - IMP subnetworks train to parameters closer to those of the full network and do so with improved consistency in the face of gradient noise. These results offer new insights into the opportunity to prune large-scale networks early in training and the behaviors underlying the lottery ticket hypothesis

Recent studies on Graph Convolutional Networks (GCNs) reveal that the initial node representations (i.e., the node representations before the first-time graph convolution) largely affect the final model performance. However, when learning the initial representation for a node, most existing work linearly combines the embeddings of node features, without considering the interactions among the features (or feature embeddings). We argue that when the node features are categorical, e.g., in many real-world applications like user profiling and recommender system, feature interactions usually carry important signals for predictive analytics. Ignoring them will result in suboptimal initial node representation and thus weaken the effectiveness of the follow-up graph convolution. In this paper, we propose a new GCN model named CatGCN, which is tailored for graph learning when the node features are categorical. Specifically, we integrate two ways of explicit interaction modeling into the learning of initial node representation, i.e., local interaction modeling on each pair of node features and global interaction modeling on an artificial feature graph. We then refine the enhanced initial node representations with the neighborhood aggregation-based graph convolution. We train CatGCN in an end-to-end fashion and demonstrate it on semi-supervised node classification. Extensive experiments on three tasks of user profiling (the prediction of user age, city, and purchase level) from Tencent and Alibaba datasets validate the effectiveness of CatGCN, especially the positive effect of performing feature interaction modeling before graph convolution.

The multilayer perceptron (MLP), a fundamental paradigm in current artificial intelligence, is widely applied in fields such as computer vision and natural language processing. However, the recently proposed Kolmogorov-Arnold Network (KAN), based on nonlinear additive connections, has been proven to achieve performance comparable to MLPs with significantly fewer parameters. Despite this potential, the use of a single activation function space results in reduced performance of KAN and related works across different tasks. To address this issue, we propose an activation space Selectable KAN (S-KAN). S-KAN employs an adaptive strategy to choose the possible activation mode for data at each feedforward KAN node. Our approach outperforms baseline methods in seven representative function fitting tasks and significantly surpasses MLP methods with the same level of parameters. Furthermore, we extend the structure of S-KAN and propose an activation space selectable Convolutional KAN (S-ConvKAN), which achieves leading results on four general image classification datasets. Our method mitigates the performance variability of the original KAN across different tasks and demonstrates through extensive experiments that feedforward KANs with selectable activations can achieve or even exceed the performance of MLP-based methods. This work contributes to the understanding of the data-centric design of new AI paradigms and provides a foundational reference for innovations in KAN-based network architectures.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Most deep neural networks are trained under fixed network architectures and require retraining when the architecture changes. If expanding the network's size is needed, it is necessary to retrain from scratch, which is expensive. To avoid this, one can grow from a small network by adding random weights over time to gradually achieve the target network size. However, this naive approach falls short in practice as it brings too much noise to the growing process. Prior work tackled this issue by leveraging the already learned weights and training data for generating new weights through conducting a computationally expensive analysis step. In this paper, we introduce MixtureGrowth, a new approach to growing networks that circumvents the initialization overhead in prior work. Before growing, each layer in our model is generated with a linear combination of parameter templates. Newly grown layer weights are generated by using a new linear combination of existing templates for a layer. On one hand, these templates are already trained for the task, providing a strong initialization. On the other, the new coefficients provide flexibility for the added layer weights to learn something new. We show that our approach boosts top-1 accuracy over the state-of-the-art by 2-2.5% on CIFAR-100 and ImageNet datasets, while achieving comparable performance with fewer FLOPs to a larger network trained from scratch. Code is available at https://github.com/chaudatascience/mixturegrowth.

Graph convolutional neural networks have recently shown great potential for the task of zero-shot learning. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, multi-layer architectures, which are required to propagate knowledge to distant nodes in the graph, dilute the knowledge by performing extensive Laplacian smoothing at each layer and thereby consequently decrease performance. In order to still enjoy the benefit brought by the graph structure while preventing dilution of knowledge from distant nodes, we propose a Dense Graph Propagation (DGP) module with carefully designed direct links among distant nodes. DGP allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants. A weighting scheme is further used to weigh their contribution depending on the distance to the node to improve information propagation in the graph. Combined with finetuning of the representations in a two-stage training approach our method outperforms state-of-the-art zero-shot learning approaches.

The multi-modal nature of many vision problems calls for neural network architectures that can perform multiple tasks concurrently. Typically, such architectures have been handcrafted in the literature. However, given the size and complexity of the problem, this manual architecture exploration likely exceeds human design abilities. In this paper, we propose a principled approach, rooted in differentiable neural architecture search, to automatically define branching (tree-like) structures in the encoding stage of a multi-task neural network. To allow flexibility within resource-constrained environments, we introduce a proxyless, resource-aware loss that dynamically controls the model size. Evaluations across a variety of dense prediction tasks show that our approach consistently finds high-performing branching structures within limited resource budgets.

In recent years, graph pre-training has gained significant attention, focusing on acquiring transferable knowledge from unlabeled graph data to improve downstream performance. Despite these recent endeavors, the problem of negative transfer remains a major concern when utilizing graph pre-trained models to downstream tasks. Previous studies made great efforts on the issue of what to pre-train and how to pre-train by designing a variety of graph pre-training and fine-tuning strategies. However, there are cases where even the most advanced "pre-train and fine-tune" paradigms fail to yield distinct benefits. This paper introduces a generic framework W2PGNN to answer the crucial question of when to pre-train (i.e., in what situations could we take advantage of graph pre-training) before performing effortful pre-training or fine-tuning. We start from a new perspective to explore the complex generative mechanisms from the pre-training data to downstream data. In particular, W2PGNN first fits the pre-training data into graphon bases, each element of graphon basis (i.e., a graphon) identifies a fundamental transferable pattern shared by a collection of pre-training graphs. All convex combinations of graphon bases give rise to a generator space, from which graphs generated form the solution space for those downstream data that can benefit from pre-training. In this manner, the feasibility of pre-training can be quantified as the generation probability of the downstream data from any generator in the generator space. W2PGNN offers three broad applications: providing the application scope of graph pre-trained models, quantifying the feasibility of pre-training, and assistance in selecting pre-training data to enhance downstream performance. We provide a theoretically sound solution for the first application and extensive empirical justifications for the latter two applications.

Graph Neural Networks (GNNs) have shown great potential in the field of graph representation learning. Standard GNNs define a local message-passing mechanism which propagates information over the whole graph domain by stacking multiple layers. This paradigm suffers from two major limitations, over-squashing and poor long-range dependencies, that can be solved using global attention but significantly increases the computational cost to quadratic complexity. In this work, we propose an alternative approach to overcome these structural limitations by leveraging the ViT/MLP-Mixer architectures introduced in computer vision. We introduce a new class of GNNs, called Graph ViT/MLP-Mixer, that holds three key properties. First, they capture long-range dependency and mitigate the issue of over-squashing as demonstrated on Long Range Graph Benchmark and TreeNeighbourMatch datasets. Second, they offer better speed and memory efficiency with a complexity linear to the number of nodes and edges, surpassing the related Graph Transformer and expressive GNN models. Third, they show high expressivity in terms of graph isomorphism as they can distinguish at least 3-WL non-isomorphic graphs. We test our architecture on 4 simulated datasets and 7 real-world benchmarks, and show highly competitive results on all of them. The source code is available for reproducibility at: https://github.com/XiaoxinHe/Graph-ViT-MLPMixer.

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

Deep neural networks conventionally employ end-to-end backpropagation for their training process, which lacks biological credibility and triggers a locking dilemma during network parameter updates, leading to significant GPU memory use. Supervised local learning, which segments the network into multiple local blocks updated by independent auxiliary networks. However, these methods cannot replace end-to-end training due to lower accuracy, as gradients only propagate within their local block, creating a lack of information exchange between blocks. To address this issue and establish information transfer across blocks, we propose a Momentum Auxiliary Network (MAN) that establishes a dynamic interaction mechanism. The MAN leverages an exponential moving average (EMA) of the parameters from adjacent local blocks to enhance information flow. This auxiliary network, updated through EMA, helps bridge the informational gap between blocks. Nevertheless, we observe that directly applying EMA parameters has certain limitations due to feature discrepancies among local blocks. To overcome this, we introduce learnable biases, further boosting performance. We have validated our method on four image classification datasets (CIFAR-10, STL-10, SVHN, ImageNet), attaining superior performance and substantial memory savings. Notably, our method can reduce GPU memory usage by more than 45\% on the ImageNet dataset compared to end-to-end training, while achieving higher performance. The Momentum Auxiliary Network thus offers a new perspective for supervised local learning. Our code is available at: https://github.com/JunhaoSu0/MAN.

We have developed a novel activation function, named the Cauchy Activation Function. This function is derived from the Cauchy Integral Theorem in complex analysis and is specifically tailored for problems requiring high precision. This innovation has led to the creation of a new class of neural networks, which we call (Comple)XNet, or simply XNet. We will demonstrate that XNet is particularly effective for high-dimensional challenges such as image classification and solving Partial Differential Equations (PDEs). Our evaluations show that XNet significantly outperforms established benchmarks like MNIST and CIFAR-10 in computer vision, and offers substantial advantages over Physics-Informed Neural Networks (PINNs) in both low-dimensional and high-dimensional PDE scenarios.

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by maliciously modifying the graph structure. A straightforward solution to remedy this issue is to model the edge weights by learning a metric function between pairwise representations of two end nodes, which attempts to assign low weights to adversarial edges. The existing methods use either raw features or representations learned by supervised GNNs to model the edge weights. However, both strategies are faced with some immediate problems: raw features cannot represent various properties of nodes (e.g., structure information), and representations learned by supervised GNN may suffer from the poor performance of the classifier on the poisoned graph. We need representations that carry both feature information and as mush correct structure information as possible and are insensitive to structural perturbations. To this end, we propose an unsupervised pipeline, named STABLE, to optimize the graph structure. Finally, we input the well-refined graph into a downstream classifier. For this part, we design an advanced GCN that significantly enhances the robustness of vanilla GCN without increasing the time complexity. Extensive experiments on four real-world graph benchmarks demonstrate that STABLE outperforms the state-of-the-art methods and successfully defends against various attacks.

Heterogeneous graph contrastive learning has received wide attention recently. Some existing methods use meta-paths, which are sequences of object types that capture semantic relationships between objects, to construct contrastive views. However, most of them ignore the rich meta-path context information that describes how two objects are connected by meta-paths. Further, they fail to distinguish negative samples, which could adversely affect the model performance. To address the problems, we propose MEOW, which considers both meta-path contexts and weighted negative samples. Specifically, MEOW constructs a coarse view and a fine-grained view for contrast. The former reflects which objects are connected by meta-paths, while the latter uses meta-path contexts and characterizes details on how the objects are connected. Then, we theoretically analyze the InfoNCE loss and recognize its limitations for computing gradients of negative samples. To better distinguish negative samples, we learn hard-valued weights for them based on node clustering and use prototypical contrastive learning to pull close embeddings of nodes in the same cluster. In addition, we propose a variant model AdaMEOW that adaptively learns soft-valued weights of negative samples to further improve node representation. Finally, we conduct extensive experiments to show the superiority of MEOW and AdaMEOW against other state-of-the-art methods.

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

Deep neural networks, despite their success in numerous applications, often function without established theoretical foundations. In this paper, we bridge this gap by drawing parallels between deep learning and classical numerical analysis. By framing neural networks as operators with fixed points representing desired solutions, we develop a theoretical framework grounded in iterative methods for operator equations. Under defined conditions, we present convergence proofs based on fixed point theory. We demonstrate that popular architectures, such as diffusion models and AlphaFold, inherently employ iterative operator learning. Empirical assessments highlight that performing iterations through network operators improves performance. We also introduce an iterative graph neural network, PIGN, that further demonstrates benefits of iterations. Our work aims to enhance the understanding of deep learning by merging insights from numerical analysis, potentially guiding the design of future networks with clearer theoretical underpinnings and improved performance.

In this paper, we propose the first framework that enables solving graph learning tasks of all levels (node, edge and graph) and all types (generation, regression and classification) with one model. We first propose Latent Graph Diffusion (LGD), a generative model that can generate node, edge, and graph-level features of all categories simultaneously. We achieve this goal by embedding the graph structures and features into a latent space leveraging a powerful encoder which can also be decoded, then training a diffusion model in the latent space. LGD is also capable of conditional generation through a specifically designed cross-attention mechanism. Then we formulate prediction tasks including regression and classification as (conditional) generation, which enables our LGD to solve tasks of all levels and all types with provable guarantees. We verify the effectiveness of our framework with extensive experiments, where our models achieve state-of-the-art or highly competitive results across generation and regression tasks.

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However, existing approaches either overlook the inherent permutation symmetry in the neural network or rely on intricate weight-sharing patterns to achieve equivariance, while ignoring the impact of the network architecture itself. In this work, we propose to represent neural networks as computational graphs of parameters, which allows us to harness powerful graph neural networks and transformers that preserve permutation symmetry. Consequently, our approach enables a single model to encode neural computational graphs with diverse architectures. We showcase the effectiveness of our method on a wide range of tasks, including classification and editing of implicit neural representations, predicting generalization performance, and learning to optimize, while consistently outperforming state-of-the-art methods. The source code is open-sourced at https://github.com/mkofinas/neural-graphs.

The Mixture-of-Experts (MoE) layer, a sparsely-activated model controlled by a router, has achieved great success in deep learning. However, the understanding of such architecture remains elusive. In this paper, we formally study how the MoE layer improves the performance of neural network learning and why the mixture model will not collapse into a single model. Our empirical results suggest that the cluster structure of the underlying problem and the non-linearity of the expert are pivotal to the success of MoE. To further understand this, we consider a challenging classification problem with intrinsic cluster structures, which is hard to learn using a single expert. Yet with the MoE layer, by choosing the experts as two-layer nonlinear convolutional neural networks (CNNs), we show that the problem can be learned successfully. Furthermore, our theory shows that the router can learn the cluster-center features, which helps divide the input complex problem into simpler linear classification sub-problems that individual experts can conquer. To our knowledge, this is the first result towards formally understanding the mechanism of the MoE layer for deep learning.

Training large neural networks typically requires sharing gradients between accelerators through specialized high-speed interconnects. Drawing from the signal processing principles of frequency decomposition and energy compaction, we demonstrate that synchronizing full optimizer states and model parameters during training is unnecessary. By decoupling momentum updates and allowing controlled divergence in optimizer states across accelerators, we achieve improved convergence compared to state-of-the-art optimizers. We introduce {De}coupled {Mo}mentum (DeMo), a fused optimizer and data parallel algorithm that reduces inter-accelerator communication requirements by several orders of magnitude. This enables training of large neural networks even with limited network bandwidth and heterogeneous hardware. Our method is topology-agnostic and architecture-independent and supports scalable clock-synchronous distributed training with negligible compute and memory overhead. Empirical results show that models trained with DeMo match or exceed the performance of equivalent models trained with AdamW, while eliminating the need for high-speed interconnects when pre-training large scale foundation models. An open source reference PyTorch implementation is published on GitHub at https://github.com/bloc97/DeMo

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.

Non-exemplar class-incremental learning is to recognize both the old and new classes when old class samples cannot be saved. It is a challenging task since representation optimization and feature retention can only be achieved under supervision from new classes. To address this problem, we propose a novel self-sustaining representation expansion scheme. Our scheme consists of a structure reorganization strategy that fuses main-branch expansion and side-branch updating to maintain the old features, and a main-branch distillation scheme to transfer the invariant knowledge. Furthermore, a prototype selection mechanism is proposed to enhance the discrimination between the old and new classes by selectively incorporating new samples into the distillation process. Extensive experiments on three benchmarks demonstrate significant incremental performance, outperforming the state-of-the-art methods by a margin of 3%, 3% and 6%, respectively.