Daily Papers

In this work, we propose a concise neural operator architecture for operator learning. Drawing an analogy with a conventional fully connected neural network, we define the neural operator as follows: the output of the i-th neuron in a nonlinear operator layer is defined by mathcal O_i(u) = sigmaleft( sum_j mathcal W_{ij} u + mathcal B_{ij}right). Here, mathcal W_{ij} denotes the bounded linear operator connecting j-th input neuron to i-th output neuron, and the bias mathcal B_{ij} takes the form of a function rather than a scalar. Given its new universal approximation property, the efficient parameterization of the bounded linear operators between two neurons (Banach spaces) plays a critical role. As a result, we introduce MgNO, utilizing multigrid structures to parameterize these linear operators between neurons. This approach offers both mathematical rigor and practical expressivity. Additionally, MgNO obviates the need for conventional lifting and projecting operators typically required in previous neural operators. Moreover, it seamlessly accommodates diverse boundary conditions. Our empirical observations reveal that MgNO exhibits superior ease of training compared to other CNN-based models, while also displaying a reduced susceptibility to overfitting when contrasted with spectral-type neural operators. We demonstrate the efficiency and accuracy of our method with consistently state-of-the-art performance on different types of partial differential equations (PDEs).

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

Proximal operators are ubiquitous in inverse problems, commonly appearing as part of algorithmic strategies to regularize problems that are otherwise ill-posed. Modern deep learning models have been brought to bear for these tasks too, as in the framework of plug-and-play or deep unrolling, where they loosely resemble proximal operators. Yet, something essential is lost in employing these purely data-driven approaches: there is no guarantee that a general deep network represents the proximal operator of any function, nor is there any characterization of the function for which the network might provide some approximate proximal. This not only makes guaranteeing convergence of iterative schemes challenging but, more fundamentally, complicates the analysis of what has been learned by these networks about their training data. Herein we provide a framework to develop learned proximal networks (LPN), prove that they provide exact proximal operators for a data-driven nonconvex regularizer, and show how a new training strategy, dubbed proximal matching, provably promotes the recovery of the log-prior of the true data distribution. Such LPN provide general, unsupervised, expressive proximal operators that can be used for general inverse problems with convergence guarantees. We illustrate our results in a series of cases of increasing complexity, demonstrating that these models not only result in state-of-the-art performance, but provide a window into the resulting priors learned from data.

Transfer learning with a small amount of target data is an effective and common approach to adapting a pre-trained model to distribution shifts. In some situations, target data labels may be expensive to obtain, so we may only have access to a limited number of target data points. To make the most of a very small target dataset, we propose a lightweight, sample-efficient approach that learns a diverse set of features and adapts to a target distribution by interpolating these features. Our approach, Project and Probe (Pro^2), first learns a linear projection that maps a pre-trained embedding onto orthogonal directions while being predictive of labels in the source dataset. The goal of this step is to learn a variety of predictive features, so that at least some of them remain useful after distribution shift. Pro^2 then learns a linear classifier on top of these projected features using a small target dataset. Theoretically, we find that Pro^2 results in more sample-efficient generalization by inducing a favorable bias-variance tradeoff. Our experiments on four datasets, with multiple distribution shift settings for each, show that Pro^2 improves performance by 5-15% when given limited target data compared to prior methods such as standard linear probing.

A large class of inverse problems for PDEs are only well-defined as mappings from operators to functions. Existing operator learning frameworks map functions to functions and need to be modified to learn inverse maps from data. We propose a novel architecture termed Neural Inverse Operators (NIOs) to solve these PDE inverse problems. Motivated by the underlying mathematical structure, NIO is based on a suitable composition of DeepONets and FNOs to approximate mappings from operators to functions. A variety of experiments are presented to demonstrate that NIOs significantly outperform baselines and solve PDE inverse problems robustly, accurately and are several orders of magnitude faster than existing direct and PDE-constrained optimization methods.

Projection maintenance is one of the core data structure tasks. Efficient data structures for projection maintenance have led to recent breakthroughs in many convex programming algorithms. In this work, we further extend this framework to the Kronecker product structure. Given a constraint matrix {sf A} and a positive semi-definite matrix Win R^{ntimes n} with a sparse eigenbasis, we consider the task of maintaining the projection in the form of {sf B}^top({sf B}{sf B}^top)^{-1}{sf B}, where {sf B}={sf A}(Wotimes I) or {sf B}={sf A}(W^{1/2}otimes W^{1/2}). At each iteration, the weight matrix W receives a low rank change and we receive a new vector h. The goal is to maintain the projection matrix and answer the query {sf B}^top({sf B}{sf B}^top)^{-1}{sf B}h with good approximation guarantees. We design a fast dynamic data structure for this task and it is robust against an adaptive adversary. Following the beautiful and pioneering work of [Beimel, Kaplan, Mansour, Nissim, Saranurak and Stemmer, STOC'22], we use tools from differential privacy to reduce the randomness required by the data structure and further improve the running time.

The learnable, linear neural network layers between tensor power spaces of R^{n} that are equivariant to the orthogonal group, O(n), the special orthogonal group, SO(n), and the symplectic group, Sp(n), were characterised in arXiv:2212.08630. We present an algorithm for multiplying a vector by any weight matrix for each of these groups, using category theoretic constructions to implement the procedure. We achieve a significant reduction in computational cost compared with a naive implementation by making use of Kronecker product matrices to perform the multiplication. We show that our approach extends to the symmetric group, S_n, recovering the algorithm of arXiv:2303.06208 in the process.

We present a generalization of the proximal operator defined through a convex combination of convex objectives, where the coefficients are updated in a minimax fashion. We prove that this new operator is Bregman firmly nonexpansive with respect to a Bregman divergence that combines Euclidean and information geometries.

In this paper, we apply the self-attention from the state-of-the-art Transformer in Attention Is All You Need for the first time to a data-driven operator learning problem related to partial differential equations. An effort is put together to explain the heuristics of, and to improve the efficacy of the attention mechanism. By employing the operator approximation theory in Hilbert spaces, it is demonstrated for the first time that the softmax normalization in the scaled dot-product attention is sufficient but not necessary. Without softmax, the approximation capacity of a linearized Transformer variant can be proved to be comparable to a Petrov-Galerkin projection layer-wise, and the estimate is independent with respect to the sequence length. A new layer normalization scheme mimicking the Petrov-Galerkin projection is proposed to allow a scaling to propagate through attention layers, which helps the model achieve remarkable accuracy in operator learning tasks with unnormalized data. Finally, we present three operator learning experiments, including the viscid Burgers' equation, an interface Darcy flow, and an inverse interface coefficient identification problem. The newly proposed simple attention-based operator learner, Galerkin Transformer, shows significant improvements in both training cost and evaluation accuracy over its softmax-normalized counterparts.

We tackle the problem disentangling the latent space of an autoencoder in order to separate labelled attribute information from other characteristic information. This then allows us to change selected attributes while preserving other information. Our method, matrix subspace projection, is much simpler than previous approaches to latent space factorisation, for example not requiring multiple discriminators or a careful weighting among their loss functions. Furthermore our new model can be applied to autoencoders as a plugin, and works across diverse domains such as images or text. We demonstrate the utility of our method for attribute manipulation in autoencoders trained across varied domains, using both human evaluation and automated methods. The quality of generation of our new model (e.g. reconstruction, conditional generation) is highly competitive to a number of strong baselines.

We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at https://github.com/sail-sg/autofd .

We consider the problem of training a deep neural network on a given classification task, e.g., ImageNet-1K (IN1K), so that it excels at both the training task as well as at other (future) transfer tasks. These two seemingly contradictory properties impose a trade-off between improving the model's generalization and maintaining its performance on the original task. Models trained with self-supervised learning tend to generalize better than their supervised counterparts for transfer learning; yet, they still lag behind supervised models on IN1K. In this paper, we propose a supervised learning setup that leverages the best of both worlds. We extensively analyze supervised training using multi-scale crops for data augmentation and an expendable projector head, and reveal that the design of the projector allows us to control the trade-off between performance on the training task and transferability. We further replace the last layer of class weights with class prototypes computed on the fly using a memory bank and derive two models: t-ReX that achieves a new state of the art for transfer learning and outperforms top methods such as DINO and PAWS on IN1K, and t-ReX* that matches the highly optimized RSB-A1 model on IN1K while performing better on transfer tasks. Code and pretrained models: https://europe.naverlabs.com/t-rex

This paper explores the relationship between matrix factorizations and linear matrix equations. It shows that every matrix factorization defines two hidden projectors, one for the column space and one for the row space of a matrix, and how to calculate them. The projectors can be applied to solve linear matrix equations, generate low-rank approximations, or design randomized matrix algorithms. But also, as demonstrated, they can be applied in cryptography to encrypt and decrypt messages. The paper discusses some of the security implications of this application and leaves some questions open for further investigation. The basic concepts are illustrated with source code listings. Finally, this work shares some personal reflections on the meaning and importance of understanding in the time of the artificial intelligence revolution.

We investigate causal computations taking sequences of inputs to sequences of outputs where the nth output depends on the first n inputs only. We model these in category theory via a construction taking a Cartesian category C to another category St(C) with a novel trace-like operation called "delayed trace", which misses yanking and dinaturality axioms of the usual trace. The delayed trace operation provides a feedback mechanism in St(C) with an implicit guardedness guarantee. When C is equipped with a Cartesian differential operator, we construct a differential operator for St(C) using an abstract version of backpropagation through time, a technique from machine learning based on unrolling of functions. This obtains a swath of properties for backpropagation through time, including a chain rule and Schwartz theorem. Our differential operator is also able to compute the derivative of a stateful network without requiring the network to be unrolled.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation functions. We prove a universal approximation theorem for our proposed neural operator, showing that it can approximate any given nonlinear continuous operator. The proposed neural operators are also discretization-invariant, i.e., they share the same model parameters among different discretization of the underlying function spaces. Furthermore, we introduce four classes of efficient parameterization, viz., graph neural operators, multi-pole graph neural operators, low-rank neural operators, and Fourier neural operators. An important application for neural operators is learning surrogate maps for the solution operators of partial differential equations (PDEs). We consider standard PDEs such as the Burgers, Darcy subsurface flow, and the Navier-Stokes equations, and show that the proposed neural operators have superior performance compared to existing machine learning based methodologies, while being several orders of magnitude faster than conventional PDE solvers.

We introduce meta-factorization, a theory that describes matrix decompositions as solutions of linear matrix equations: the projector and the reconstruction equation. Meta-factorization reconstructs known factorizations, reveals their internal structures, and allows for introducing modifications, as illustrated with SVD, QR, and UTV factorizations. The prospect of meta-factorization also provides insights into computational aspects of generalized matrix inverses and randomized linear algebra algorithms. The relations between the Moore-Penrose pseudoinverse, generalized Nystr\"{o}m method, and the CUR decomposition are revealed here as an illustration. Finally, meta-factorization offers hints on the structure of new factorizations and provides the potential of creating them.

In this paper, we construct a mixture of neural operators (MoNOs) between function spaces whose complexity is distributed over a network of expert neural operators (NOs), with each NO satisfying parameter scaling restrictions. Our main result is a distributed universal approximation theorem guaranteeing that any Lipschitz non-linear operator between L^2([0,1]^d) spaces can be approximated uniformly over the Sobolev unit ball therein, to any given varepsilon>0 accuracy, by an MoNO while satisfying the constraint that: each expert NO has a depth, width, and rank of O(varepsilon^{-1}). Naturally, our result implies that the required number of experts must be large, however, each NO is guaranteed to be small enough to be loadable into the active memory of most computers for reasonable accuracies varepsilon. During our analysis, we also obtain new quantitative expression rates for classical NOs approximating uniformly continuous non-linear operators uniformly on compact subsets of L^2([0,1]^d).

The ability to distill object-centric abstractions from intricate visual scenes underpins human-level generalization. Despite the significant progress in object-centric learning methods, learning object-centric representations in the 3D physical world remains a crucial challenge. In this work, we propose SlotLifter, a novel object-centric radiance model addressing scene reconstruction and decomposition jointly via slot-guided feature lifting. Such a design unites object-centric learning representations and image-based rendering methods, offering state-of-the-art performance in scene decomposition and novel-view synthesis on four challenging synthetic and four complex real-world datasets, outperforming existing 3D object-centric learning methods by a large margin. Through extensive ablative studies, we showcase the efficacy of designs in SlotLifter, revealing key insights for potential future directions.

We propose a new bound for generalization of neural networks using Koopman operators. Whereas most of existing works focus on low-rank weight matrices, we focus on full-rank weight matrices. Our bound is tighter than existing norm-based bounds when the condition numbers of weight matrices are small. Especially, it is completely independent of the width of the network if the weight matrices are orthogonal. Our bound does not contradict to the existing bounds but is a complement to the existing bounds. As supported by several existing empirical results, low-rankness is not the only reason for generalization. Furthermore, our bound can be combined with the existing bounds to obtain a tighter bound. Our result sheds new light on understanding generalization of neural networks with full-rank weight matrices, and it provides a connection between operator-theoretic analysis and generalization of neural networks.

There is a growing gap between the impressive results of deep image generative models and classical algorithms that offer theoretical guarantees. The former suffer from mode collapse or memorization issues, limiting their application to scientific data. The latter require restrictive assumptions such as log-concavity to escape the curse of dimensionality. We partially bridge this gap by introducing conditionally strongly log-concave (CSLC) models, which factorize the data distribution into a product of conditional probability distributions that are strongly log-concave. This factorization is obtained with orthogonal projectors adapted to the data distribution. It leads to efficient parameter estimation and sampling algorithms, with theoretical guarantees, although the data distribution is not globally log-concave. We show that several challenging multiscale processes are conditionally log-concave using wavelet packet orthogonal projectors. Numerical results are shown for physical fields such as the varphi^4 model and weak lensing convergence maps with higher resolution than in previous works.

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.

An effective technique for obtaining high-quality representations is adding a projection head on top of the encoder during training, then discarding it and using the pre-projection representations. Despite its proven practical effectiveness, the reason behind the success of this technique is poorly understood. The pre-projection representations are not directly optimized by the loss function, raising the question: what makes them better? In this work, we provide a rigorous theoretical answer to this question. We start by examining linear models trained with self-supervised contrastive loss. We reveal that the implicit bias of training algorithms leads to layer-wise progressive feature weighting, where features become increasingly unequal as we go deeper into the layers. Consequently, lower layers tend to have more normalized and less specialized representations. We theoretically characterize scenarios where such representations are more beneficial, highlighting the intricate interplay between data augmentation and input features. Additionally, we demonstrate that introducing non-linearity into the network allows lower layers to learn features that are completely absent in higher layers. Finally, we show how this mechanism improves the robustness in supervised contrastive learning and supervised learning. We empirically validate our results through various experiments on CIFAR-10/100, UrbanCars and shifted versions of ImageNet. We also introduce a potential alternative to projection head, which offers a more interpretable and controllable design.

Transformer has shown state-of-the-art performance on various applications and has recently emerged as a promising tool for surrogate modeling of partial differential equations (PDEs). Despite the introduction of linear-complexity variant, applying attention to a large number of grid points can result in instability and is still expensive to compute. In this work, we propose Factorized Transformer(FactFormer), which is based on an axial factorized kernel integral. Concretely, we introduce a learnable projection operator that decomposes the input function into multiple sub-functions with one-dimensional domain. These sub-functions are then evaluated and used to compute the instance-based kernel with an axial factorized scheme. We showcase that the proposed model is able to simulate 2D Kolmogorov flow on a 256 by 256 grid and 3D smoke buoyancy on a 64 by 64 by 64 grid with good accuracy and efficiency. In addition, we find out that with the factorization scheme, the attention matrices enjoy a more compact spectrum than full softmax-free attention matrices.

Lion (Evolved Sign Momentum), a new optimizer discovered through program search, has shown promising results in training large AI models. It performs comparably or favorably to AdamW but with greater memory efficiency. As we can expect from the results of a random search program, Lion incorporates elements from several existing algorithms, including signed momentum, decoupled weight decay, Polak, and Nesterov momentum, but does not fit into any existing category of theoretically grounded optimizers. Thus, even though Lion appears to perform well as a general-purpose optimizer for a wide range of tasks, its theoretical basis remains uncertain. This lack of theoretical clarity limits opportunities to further enhance and expand Lion's efficacy. This work aims to demystify Lion. Based on both continuous-time and discrete-time analysis, we demonstrate that Lion is a theoretically novel and principled approach for minimizing a general loss function f(x) while enforcing a bound constraint |x|_infty leq 1/lambda. Lion achieves this through the incorporation of decoupled weight decay, where lambda represents the weight decay coefficient. Our analysis is made possible by the development of a new Lyapunov function for the Lion updates. It applies to a broader family of Lion-kappa algorithms, where the sign(cdot) operator in Lion is replaced by the subgradient of a convex function kappa, leading to the solution of a general composite optimization problem of min_x f(x) + kappa^*(x). Our findings provide valuable insights into the dynamics of Lion and pave the way for further improvements and extensions of Lion-related algorithms.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

Learning partial differential equations' (PDEs) solution operators is an essential problem in machine learning. However, there are several challenges for learning operators in practical applications like the irregular mesh, multiple input functions, and complexity of the PDEs' solution. To address these challenges, we propose a general neural operator transformer (GNOT), a scalable and effective transformer-based framework for learning operators. By designing a novel heterogeneous normalized attention layer, our model is highly flexible to handle multiple input functions and irregular meshes. Besides, we introduce a geometric gating mechanism which could be viewed as a soft domain decomposition to solve the multi-scale problems. The large model capacity of the transformer architecture grants our model the possibility to scale to large datasets and practical problems. We conduct extensive experiments on multiple challenging datasets from different domains and achieve a remarkable improvement compared with alternative methods. Our code and data are publicly available at https://github.com/thu-ml/GNOT.

Convolution is a broadly useful operation with applications including signal processing, machine learning, probability, optics, polynomial multiplication, and efficient parsing. Usually, however, this operation is understood and implemented in more specialized forms, hiding commonalities and limiting usefulness. This paper formulates convolution in the common algebraic framework of semirings and semimodules and populates that framework with various representation types. One of those types is the grand abstract template and itself generalizes to the free semimodule monad. Other representations serve varied uses and performance trade-offs, with implementations calculated from simple and regular specifications. Of particular interest is Brzozowski's method for regular expression matching. Uncovering the method's essence frees it from syntactic manipulations, while generalizing from boolean to weighted membership (such as multisets and probability distributions) and from sets to n-ary relations. The classic trie data structure then provides an elegant and efficient alternative to syntax. Pleasantly, polynomial arithmetic requires no additional implementation effort, works correctly with a variety of representations, and handles multivariate polynomials and power series with ease. Image convolution also falls out as a special case.

The ability to control for the kinds of information encoded in neural representation has a variety of use cases, especially in light of the challenge of interpreting these models. We present Iterative Null-space Projection (INLP), a novel method for removing information from neural representations. Our method is based on repeated training of linear classifiers that predict a certain property we aim to remove, followed by projection of the representations on their null-space. By doing so, the classifiers become oblivious to that target property, making it hard to linearly separate the data according to it. While applicable for multiple uses, we evaluate our method on bias and fairness use-cases, and show that our method is able to mitigate bias in word embeddings, as well as to increase fairness in a setting of multi-class classification.

Deep learning optimizers are often motivated through a mix of convex and approximate second-order theory. We select three such methods -- Adam, Shampoo and Prodigy -- and argue that each method can instead be understood as a squarely first-order method without convexity assumptions. In fact, after switching off exponential moving averages, each method is equivalent to steepest descent under a particular norm. By generalizing this observation, we chart a new design space for training algorithms. Different operator norms should be assigned to different tensors based on the role that the tensor plays within the network. For example, while linear and embedding layers may have the same weight space of R^{mtimes n}, these layers play different roles and should be assigned different norms. We hope that this idea of carefully metrizing the neural architecture might lead to more stable, scalable and indeed faster training.

A sequence of operators T_n from a Hilbert space {mathfrak H} to Hilbert spaces {mathfrak K}_n which is nondecreasing in the sense of contractive domination is shown to have a limit which is still a linear operator T from {mathfrak H} to a Hilbert space {mathfrak K}. Moreover, the closability or closedness of T_n is preserved in the limit. The closures converge likewise and the connection between the limits is investigated. There is no similar way of dealing directly with linear relations. However, the sequence of closures is still nondecreasing and then the convergence is governed by the monotonicity principle. There are some related results for nonincreasing sequences.

Solving linear systems of equations is a common problem that arises both on its own and as a subroutine in more complex problems: given a matrix A and a vector b, find a vector x such that Ax=b. We consider the case where one doesn't need to know the solution x itself, but rather an approximation of the expectation value of some operator associated with x, e.g., x'Mx for some matrix M. In this case, when A is sparse, N by N and has condition number kappa, classical algorithms can find x and estimate x'Mx in O(N sqrt(kappa)) time. Here, we exhibit a quantum algorithm for this task that runs in poly(log N, kappa) time, an exponential improvement over the best classical algorithm.

While the use of bottom-up local operators in convolutional neural networks (CNNs) matches well some of the statistics of natural images, it may also prevent such models from capturing contextual long-range feature interactions. In this work, we propose a simple, lightweight approach for better context exploitation in CNNs. We do so by introducing a pair of operators: gather, which efficiently aggregates feature responses from a large spatial extent, and excite, which redistributes the pooled information to local features. The operators are cheap, both in terms of number of added parameters and computational complexity, and can be integrated directly in existing architectures to improve their performance. Experiments on several datasets show that gather-excite can bring benefits comparable to increasing the depth of a CNN at a fraction of the cost. For example, we find ResNet-50 with gather-excite operators is able to outperform its 101-layer counterpart on ImageNet with no additional learnable parameters. We also propose a parametric gather-excite operator pair which yields further performance gains, relate it to the recently-introduced Squeeze-and-Excitation Networks, and analyse the effects of these changes to the CNN feature activation statistics.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

We explore the effects of various plasticity functions on assemblies of neurons. To bridge the gap between experimental and computational theories we make use of a conceptual framework, the Assembly Calculus, which is a formal system for the description of brain function based on assemblies of neurons. The Assembly Calculus includes operations for projecting, associating, and merging assemblies of neurons. Our research is focused on simulating different plasticity functions with Assembly Calculus. Our main contribution is the modification and evaluation of the projection operation. We experiment with Oja's and Spike Time-Dependent Plasticity (STDP) rules and test the effect of various hyper-parameters.

Expanding on neural operators, we propose a novel framework for stochastic process learning across arbitrary domains. In particular, we develop operator flow matching (OFM) for learning stochastic process priors on function spaces. OFM provides the probability density of the values of any collection of points and enables mathematically tractable functional regression at new points with mean and density estimation. Our method outperforms state-of-the-art models in stochastic process learning, functional regression, and prior learning.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

We study the matrix models pi:C(S_N^+)to M_N(C(X)) which are flat, in the sense that the standard generators of C(S_N^+) are mapped to rank 1 projections. Our first result is a generalization of the Pauli matrix construction at N=4, using finite groups and 2-cocycles. Our second result is the construction of a universal representation of C(S_N^+), inspired from the Sinkhorn algorithm, that we conjecture to be inner faithful.

We develop a novel theoretical framework for understating OT schemes respecting a class structure. For this purpose, we propose a convex OT program with a sum-of-norms regularization term, which provably recovers the underlying class structure under geometric assumptions. Furthermore, we derive an accelerated proximal algorithm with a closed-form projection and proximal operator scheme, thereby affording a more scalable algorithm for computing optimal transport plans. We provide a novel argument for the uniqueness of the optimum even in the absence of strong convexity. Our experiments show that the new regularizer not only results in a better preservation of the class structure in the data but also yields additional robustness to the data geometry, compared to previous regularizers.

Learning dexterous manipulation skills presents significant challenges due to complex nonlinear dynamics that underlie the interactions between objects and multi-fingered hands. Koopman operators have emerged as a robust method for modeling such nonlinear dynamics within a linear framework. However, current methods rely on runtime access to ground-truth (GT) object states, making them unsuitable for vision-based practical applications. Unlike image-to-action policies that implicitly learn visual features for control, we use a dynamics model, specifically the Koopman operator, to learn visually interpretable object features critical for robotic manipulation within a scene. We construct a Koopman operator using object features predicted by a feature extractor and utilize it to auto-regressively advance system states. We train the feature extractor to embed scene information into object features, thereby enabling the accurate propagation of robot trajectories. We evaluate our approach on simulated and real-world robot tasks, with results showing that it outperformed the model-based imitation learning NDP by 1.08times and the image-to-action Diffusion Policy by 1.16times. The results suggest that our method maintains task success rates with learned features and extends applicability to real-world manipulation without GT object states.

The lifting of 3D structure and camera from 2D landmarks is at the cornerstone of the entire discipline of computer vision. Traditional methods have been confined to specific rigid objects, such as those in Perspective-n-Point (PnP) problems, but deep learning has expanded our capability to reconstruct a wide range of object classes (e.g. C3PDO and PAUL) with resilience to noise, occlusions, and perspective distortions. All these techniques, however, have been limited by the fundamental need to establish correspondences across the 3D training data -- significantly limiting their utility to applications where one has an abundance of "in-correspondence" 3D data. Our approach harnesses the inherent permutation equivariance of transformers to manage varying number of points per 3D data instance, withstands occlusions, and generalizes to unseen categories. We demonstrate state of the art performance across 2D-3D lifting task benchmarks. Since our approach can be trained across such a broad class of structures we refer to it simply as a 3D Lifting Foundation Model (3D-LFM) -- the first of its kind.

Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training data. We propose the Deep Generative Neural Operator (DGNO), a physics-aware framework that addresses these challenges by leveraging a deep, generative, probabilistic model in combination with a set of lower-dimensional, latent variables that simultaneously encode PDE-inputs and PDE-outputs. This formulation can make use of unlabeled data and significantly improves inverse problem-solving, particularly for discontinuous or discrete-valued input functions. DGNO enforces physics constraints without labeled data by incorporating as virtual observables, weak-form residuals based on compactly supported radial basis functions (CSRBFs). These relax regularity constraints and eliminate higher-order derivatives from the objective function. We also introduce MultiONet, a novel neural operator architecture, which is a more expressive generalization of the popular DeepONet that significantly enhances the approximating power of the proposed model. These innovations make DGNO particularly effective for challenging forward and inverse, PDE-based problems, such as those involving multi-phase media. Numerical experiments demonstrate that DGNO achieves higher accuracy across multiple benchmarks while exhibiting robustness to noise and strong generalization to out-of-distribution cases. Its adaptability, and the ability to handle sparse, noisy data while providing probabilistic estimates, make DGNO a powerful tool for scientific and engineering applications.

Elliptic partial differential equations (PDEs) are a major class of time-independent PDEs that play a key role in many scientific and engineering domains such as fluid dynamics, plasma physics, and solid mechanics. Recently, neural operators have emerged as a promising technique to solve elliptic PDEs more efficiently by directly mapping the input to solutions. However, existing networks typically cannot handle complex geometries and inhomogeneous boundary values present in the real world. Here we introduce Boundary-Embedded Neural Operators (BENO), a novel neural operator architecture that embeds the complex geometries and inhomogeneous boundary values into the solving of elliptic PDEs. Inspired by classical Green's function, BENO consists of two branches of Graph Neural Networks (GNNs) for interior source term and boundary values, respectively. Furthermore, a Transformer encoder maps the global boundary geometry into a latent vector which influences each message passing layer of the GNNs. We test our model extensively in elliptic PDEs with various boundary conditions. We show that all existing baseline methods fail to learn the solution operator. In contrast, our model, endowed with boundary-embedded architecture, outperforms state-of-the-art neural operators and strong baselines by an average of 60.96\%. Our source code can be found https://github.com/AI4Science-WestlakeU/beno.git.

Hyperdimensional computing (HDC) is a biologically-inspired framework which represents symbols with high-dimensional vectors, and uses vector operations to manipulate them. The ensemble of a particular vector space and a prescribed set of vector operations (including one addition-like for "bundling" and one outer-product-like for "binding") form a *vector symbolic architecture* (VSA). While VSAs have been employed in numerous applications and have been studied empirically, many theoretical questions about VSAs remain open. We analyze the *representation capacities* of four common VSAs: MAP-I, MAP-B, and two VSAs based on sparse binary vectors. "Representation capacity' here refers to bounds on the dimensions of the VSA vectors required to perform certain symbolic tasks, such as testing for set membership i in S and estimating set intersection sizes |X cap Y| for two sets of symbols X and Y, to a given degree of accuracy. We also analyze the ability of a novel variant of a Hopfield network (a simple model of associative memory) to perform some of the same tasks that are typically asked of VSAs. In addition to providing new bounds on VSA capacities, our analyses establish and leverage connections between VSAs, "sketching" (dimensionality reduction) algorithms, and Bloom filters.

The ability for robots to perform efficient and zero-shot grasping of object parts is crucial for practical applications and is becoming prevalent with recent advances in Vision-Language Models (VLMs). To bridge the 2D-to-3D gap for representations to support such a capability, existing methods rely on neural fields (NeRFs) via differentiable rendering or point-based projection methods. However, we demonstrate that NeRFs are inappropriate for scene changes due to their implicitness and point-based methods are inaccurate for part localization without rendering-based optimization. To amend these issues, we propose GraspSplats. Using depth supervision and a novel reference feature computation method, GraspSplats generates high-quality scene representations in under 60 seconds. We further validate the advantages of Gaussian-based representation by showing that the explicit and optimized geometry in GraspSplats is sufficient to natively support (1) real-time grasp sampling and (2) dynamic and articulated object manipulation with point trackers. With extensive experiments on a Franka robot, we demonstrate that GraspSplats significantly outperforms existing methods under diverse task settings. In particular, GraspSplats outperforms NeRF-based methods like F3RM and LERF-TOGO, and 2D detection methods.

Linear transformation of the inputs alters the training performance of feed-forward networks that are otherwise equivalent. However, most linear transforms are viewed as a pre-processing operation separate from the actual training. Starting from equivalent networks, it is shown that pre-processing inputs using linear transformation are equivalent to multiplying the negative gradient matrix with an autocorrelation matrix per training iteration. Second order method is proposed to find the autocorrelation matrix that maximizes learning in a given iteration. When the autocorrelation matrix is diagonal, the method optimizes input gains. This optimal input gain (OIG) approach is used to improve two first-order two-stage training algorithms, namely back-propagation (BP) and hidden weight optimization (HWO), which alternately update the input weights and solve linear equations for output weights. Results show that the proposed OIG approach greatly enhances the performance of the first-order algorithms, often allowing them to rival the popular Levenberg-Marquardt approach with far less computation. It is shown that HWO is equivalent to BP with Whitening transformation applied to the inputs. HWO effectively combines Whitening transformation with learning. Thus, OIG improved HWO could be a significant building block to more complex deep learning architectures.

When applying a pre-trained 2D-to-3D human pose lifting model to a target unseen dataset, large performance degradation is commonly encountered due to domain shift issues. We observe that the degradation is caused by two factors: 1) the large distribution gap over global positions of poses between the source and target datasets due to variant camera parameters and settings, and 2) the deficient diversity of local structures of poses in training. To this end, we combine global adaptation and local generalization in PoseDA, a simple yet effective framework of unsupervised domain adaptation for 3D human pose estimation. Specifically, global adaptation aims to align global positions of poses from the source domain to the target domain with a proposed global position alignment (GPA) module. And local generalization is designed to enhance the diversity of 2D-3D pose mapping with a local pose augmentation (LPA) module. These modules bring significant performance improvement without introducing additional learnable parameters. In addition, we propose local pose augmentation (LPA) to enhance the diversity of 3D poses following an adversarial training scheme consisting of 1) a augmentation generator that generates the parameters of pre-defined pose transformations and 2) an anchor discriminator to ensure the reality and quality of the augmented data. Our approach can be applicable to almost all 2D-3D lifting models. PoseDA achieves 61.3 mm of MPJPE on MPI-INF-3DHP under a cross-dataset evaluation setup, improving upon the previous state-of-the-art method by 10.2\%.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

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.

Virtual reality and augmented reality (XR) bring increasing demand for 3D content. However, creating high-quality 3D content requires tedious work that a human expert must do. In this work, we study the challenging task of lifting a single image to a 3D object and, for the first time, demonstrate the ability to generate a plausible 3D object with 360{\deg} views that correspond well with the given reference image. By conditioning on the reference image, our model can fulfill the everlasting curiosity for synthesizing novel views of objects from images. Our technique sheds light on a promising direction of easing the workflows for 3D artists and XR designers. We propose a novel framework, dubbed NeuralLift-360, that utilizes a depth-aware neural radiance representation (NeRF) and learns to craft the scene guided by denoising diffusion models. By introducing a ranking loss, our NeuralLift-360 can be guided with rough depth estimation in the wild. We also adopt a CLIP-guided sampling strategy for the diffusion prior to provide coherent guidance. Extensive experiments demonstrate that our NeuralLift-360 significantly outperforms existing state-of-the-art baselines. Project page: https://vita-group.github.io/NeuralLift-360/

3D geometric information is essential for manipulation tasks, as robots need to perceive the 3D environment, reason about spatial relationships, and interact with intricate spatial configurations. Recent research has increasingly focused on the explicit extraction of 3D features, while still facing challenges such as the lack of large-scale robotic 3D data and the potential loss of spatial geometry. To address these limitations, we propose the Lift3D framework, which progressively enhances 2D foundation models with implicit and explicit 3D robotic representations to construct a robust 3D manipulation policy. Specifically, we first design a task-aware masked autoencoder that masks task-relevant affordance patches and reconstructs depth information, enhancing the 2D foundation model's implicit 3D robotic representation. After self-supervised fine-tuning, we introduce a 2D model-lifting strategy that establishes a positional mapping between the input 3D points and the positional embeddings of the 2D model. Based on the mapping, Lift3D utilizes the 2D foundation model to directly encode point cloud data, leveraging large-scale pretrained knowledge to construct explicit 3D robotic representations while minimizing spatial information loss. In experiments, Lift3D consistently outperforms previous state-of-the-art methods across several simulation benchmarks and real-world scenarios.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

Optics and lenses are abstract categorical gadgets that model systems with bidirectional data flow. In this paper we observe that the denotational definition of optics - identifying two optics as equivalent by observing their behaviour from the outside - is not suitable for operational, software oriented approaches where optics are not merely observed, but built with their internal setups in mind. We identify operational differences between denotationally isomorphic categories of cartesian optics and lenses: their different composition rule and corresponding space-time tradeoffs, positioning them at two opposite ends of a spectrum. With these motivations we lift the existing categorical constructions and their relationships to the 2-categorical level, showing that the relevant operational concerns become visible. We define the 2-category 2-Optic(C) whose 2-cells explicitly track optics' internal configuration. We show that the 1-category Optic(C) arises by locally quotienting out the connected components of this 2-category. We show that the embedding of lenses into cartesian optics gets weakened from a functor to an oplax functor whose oplaxator now detects the different composition rule. We determine the difficulties in showing this functor forms a part of an adjunction in any of the standard 2-categories. We establish a conjecture that the well-known isomorphism between cartesian lenses and optics arises out of the lax 2-adjunction between their double-categorical counterparts. In addition to presenting new research, this paper is also meant to be an accessible introduction to the topic.

Quantizing the activation, weight, and gradient to 4-bit is promising to accelerate neural network training. However, existing 4-bit training methods require custom numerical formats which are not supported by contemporary hardware. In this work, we propose a training method for transformers with all matrix multiplications implemented with the INT4 arithmetic. Training with an ultra-low INT4 precision is challenging. To achieve this, we carefully analyze the specific structures of activation and gradients in transformers to propose dedicated quantizers for them. For forward propagation, we identify the challenge of outliers and propose a Hadamard quantizer to suppress the outliers. For backpropagation, we leverage the structural sparsity of gradients by proposing bit splitting and leverage score sampling techniques to quantize gradients accurately. Our algorithm achieves competitive accuracy on a wide range of tasks including natural language understanding, machine translation, and image classification. Unlike previous 4-bit training methods, our algorithm can be implemented on the current generation of GPUs. Our prototypical linear operator implementation is up to 2.2 times faster than the FP16 counterparts and speeds up the training by up to 35.1%.

We consider an experimentally obtainable SUP operator, defined by using a generalized superposition of products of field annihilation (a) and creation (a^dagger) operators of the type, A = saa^dagger+t{a^dagger}a with s^2+t^2=1. We apply this SUP operator on coherent and thermal quantum states, the states thus produced are referred as SUP-operated coherent state (SOCS) and SUP-operated thermal state (SOTS), respectively. In the present work, we report a comparative study between the higher-order nonclassical properties of SOCS and SOTS. The comparison is performed by using a set of nonclassicality witnesses (e.g., higher-order antiubunching, higher-order sub-Poissonian photon statistics, higher-order squeezing, Agarwal-Tara parameter, Klyshko's condition). The existence of higher-order nonclassicalities in SOCS and SOTS have been investigated for the first time. In view of possible experimental verification of the proposed scheme, we present exact calculations to reveal the effect of non-unit quantum efficiency of quantum detector on higher-order nonclassicalities.

Metric space magnitude, an active field of research in algebraic topology, is a scalar quantity that summarizes the effective number of distinct points that live in a general metric space. The {\em weighting vector} is a closely-related concept that captures, in a nontrivial way, much of the underlying geometry of the original metric space. Recent work has demonstrated that when the metric space is Euclidean, the weighting vector serves as an effective tool for boundary detection. We recast this result and show the weighting vector may be viewed as a solution to a kernelized SVM. As one consequence, we apply this new insight to the task of outlier detection, and we demonstrate performance that is competitive or exceeds performance of state-of-the-art techniques on benchmark data sets. Under mild assumptions, we show the weighting vector, which has computational cost of matrix inversion, can be efficiently approximated in linear time. We show how nearest neighbor methods can approximate solutions to the minimization problems defined by SVMs.

We present a simple self-supervised method to enhance the performance of ViT features for dense downstream tasks. Our Lightweight Feature Transform (LiFT) is a straightforward and compact postprocessing network that can be applied to enhance the features of any pre-trained ViT backbone. LiFT is fast and easy to train with a self-supervised objective, and it boosts the density of ViT features for minimal extra inference cost. Furthermore, we demonstrate that LiFT can be applied with approaches that use additional task-specific downstream modules, as we integrate LiFT with ViTDet for COCO detection and segmentation. Despite the simplicity of LiFT, we find that it is not simply learning a more complex version of bilinear interpolation. Instead, our LiFT training protocol leads to several desirable emergent properties that benefit ViT features in dense downstream tasks. This includes greater scale invariance for features, and better object boundary maps. By simply training LiFT for a few epochs, we show improved performance on keypoint correspondence, detection, segmentation, and object discovery tasks. Overall, LiFT provides an easy way to unlock the benefits of denser feature arrays for a fraction of the computational cost. For more details, refer to our project page at https://www.cs.umd.edu/~sakshams/LiFT/.

Deep models have achieved impressive progress in solving partial differential equations (PDEs). A burgeoning paradigm is learning neural operators to approximate the input-output mappings of PDEs. While previous deep models have explored the multiscale architectures and various operator designs, they are limited to learning the operators as a whole in the coordinate space. In real physical science problems, PDEs are complex coupled equations with numerical solvers relying on discretization into high-dimensional coordinate space, which cannot be precisely approximated by a single operator nor efficiently learned due to the curse of dimensionality. We present Latent Spectral Models (LSM) toward an efficient and precise solver for high-dimensional PDEs. Going beyond the coordinate space, LSM enables an attention-based hierarchical projection network to reduce the high-dimensional data into a compact latent space in linear time. Inspired by classical spectral methods in numerical analysis, we design a neural spectral block to solve PDEs in the latent space that approximates complex input-output mappings via learning multiple basis operators, enjoying nice theoretical guarantees for convergence and approximation. Experimentally, LSM achieves consistent state-of-the-art and yields a relative gain of 11.5% averaged on seven benchmarks covering both solid and fluid physics. Code is available at https://github.com/thuml/Latent-Spectral-Models.

We propose Panoptic Lifting, a novel approach for learning panoptic 3D volumetric representations from images of in-the-wild scenes. Once trained, our model can render color images together with 3D-consistent panoptic segmentation from novel viewpoints. Unlike existing approaches which use 3D input directly or indirectly, our method requires only machine-generated 2D panoptic segmentation masks inferred from a pre-trained network. Our core contribution is a panoptic lifting scheme based on a neural field representation that generates a unified and multi-view consistent, 3D panoptic representation of the scene. To account for inconsistencies of 2D instance identifiers across views, we solve a linear assignment with a cost based on the model's current predictions and the machine-generated segmentation masks, thus enabling us to lift 2D instances to 3D in a consistent way. We further propose and ablate contributions that make our method more robust to noisy, machine-generated labels, including test-time augmentations for confidence estimates, segment consistency loss, bounded segmentation fields, and gradient stopping. Experimental results validate our approach on the challenging Hypersim, Replica, and ScanNet datasets, improving by 8.4, 13.8, and 10.6% in scene-level PQ over state of the art.

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

Learning neural operators for solving partial differential equations (PDEs) has attracted great attention due to its high inference efficiency. However, training such operators requires generating a substantial amount of labeled data, i.e., PDE problems together with their solutions. The data generation process is exceptionally time-consuming, as it involves solving numerous systems of linear equations to obtain numerical solutions to the PDEs. Many existing methods solve these systems independently without considering their inherent similarities, resulting in extremely redundant computations. To tackle this problem, we propose a novel method, namely Sorting Krylov Recycling (SKR), to boost the efficiency of solving these systems, thus significantly accelerating data generation for neural operators training. To the best of our knowledge, SKR is the first attempt to address the time-consuming nature of data generation for learning neural operators. The working horse of SKR is Krylov subspace recycling, a powerful technique for solving a series of interrelated systems by leveraging their inherent similarities. Specifically, SKR employs a sorting algorithm to arrange these systems in a sequence, where adjacent systems exhibit high similarities. Then it equips a solver with Krylov subspace recycling to solve the systems sequentially instead of independently, thus effectively enhancing the solving efficiency. Both theoretical analysis and extensive experiments demonstrate that SKR can significantly accelerate neural operator data generation, achieving a remarkable speedup of up to 13.9 times.

The neural operator has emerged as a powerful tool in learning mappings between function spaces in PDEs. However, when faced with real-world physical data, which are often highly non-uniformly distributed, it is challenging to use mesh-based techniques such as the FFT. To address this, we introduce the Non-Uniform Neural Operator (NUNO), a comprehensive framework designed for efficient operator learning with non-uniform data. Leveraging a K-D tree-based domain decomposition, we transform non-uniform data into uniform grids while effectively controlling interpolation error, thereby paralleling the speed and accuracy of learning from non-uniform data. We conduct extensive experiments on 2D elasticity, (2+1)D channel flow, and a 3D multi-physics heatsink, which, to our knowledge, marks a novel exploration into 3D PDE problems with complex geometries. Our framework has reduced error rates by up to 60% and enhanced training speeds by 2x to 30x. The code is now available at https://github.com/thu-ml/NUNO.

In this work, we study how well the learned weights of a neural network utilize the space available to them. This notion is related to capacity, but additionally incorporates the interaction of the network architecture with the dataset. Most learned weights appear to be full rank, and are therefore not amenable to low rank decomposition. This deceptively implies that the weights are utilizing the entire space available to them. We propose a simple data-driven transformation that projects the weights onto the subspace where the data and the weight interact. This preserves the functional mapping of the layer and reveals its low rank structure. In our findings, we conclude that most models utilize a fraction of the available space. For instance, for ViTB-16 and ViTL-16 trained on ImageNet, the mean layer utilization is 35% and 20% respectively. Our transformation results in reducing the parameters to 50% and 25% respectively, while resulting in less than 0.2% accuracy drop after fine-tuning. We also show that self-supervised pre-training drives this utilization up to 70%, justifying its suitability for downstream tasks.

We propose iterative inversion -- an algorithm for learning an inverse function without input-output pairs, but only with samples from the desired output distribution and access to the forward function. The key challenge is a distribution shift between the desired outputs and the outputs of an initial random guess, and we prove that iterative inversion can steer the learning correctly, under rather strict conditions on the function. We apply iterative inversion to learn control. Our input is a set of demonstrations of desired behavior, given as video embeddings of trajectories (without actions), and our method iteratively learns to imitate trajectories generated by the current policy, perturbed by random exploration noise. Our approach does not require rewards, and only employs supervised learning, which can be easily scaled to use state-of-the-art trajectory embedding techniques and policy representations. Indeed, with a VQ-VAE embedding, and a transformer-based policy, we demonstrate non-trivial continuous control on several tasks. Further, we report an improved performance on imitating diverse behaviors compared to reward based methods.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.

A complex system with cluttered observations may be a coupled mixture of multiple simple sub-systems corresponding to latent entities. Such sub-systems may hold distinct dynamics in the continuous-time domain; therein, complicated interactions between sub-systems also evolve over time. This setting is fairly common in the real world but has been less considered. In this paper, we propose a sequential learning approach under this setting by decoupling a complex system for handling irregularly sampled and cluttered sequential observations. Such decoupling brings about not only subsystems describing the dynamics of each latent entity but also a meta-system capturing the interaction between entities over time. Specifically, we argue that the meta-system evolving within a simplex is governed by projected differential equations (ProjDEs). We further analyze and provide neural-friendly projection operators in the context of Bregman divergence. Experimental results on synthetic and real-world datasets show the advantages of our approach when facing complex and cluttered sequential data compared to the state-of-the-art.

In this work, we present a variety of novel information-theoretic generalization bounds for learning algorithms, from the supersample setting of Steinke & Zakynthinou (2020)-the setting of the "conditional mutual information" framework. Our development exploits projecting the loss pair (obtained from a training instance and a testing instance) down to a single number and correlating loss values with a Rademacher sequence (and its shifted variants). The presented bounds include square-root bounds, fast-rate bounds, including those based on variance and sharpness, and bounds for interpolating algorithms etc. We show theoretically or empirically that these bounds are tighter than all information-theoretic bounds known to date on the same supersample setting.

Most of the current self-supervised representation learning (SSL) methods are based on the contrastive loss and the instance-discrimination task, where augmented versions of the same image instance ("positives") are contrasted with instances extracted from other images ("negatives"). For the learning to be effective, many negatives should be compared with a positive pair, which is computationally demanding. In this paper, we propose a different direction and a new loss function for SSL, which is based on the whitening of the latent-space features. The whitening operation has a "scattering" effect on the batch samples, avoiding degenerate solutions where all the sample representations collapse to a single point. Our solution does not require asymmetric networks and it is conceptually simple. Moreover, since negatives are not needed, we can extract multiple positive pairs from the same image instance. The source code of the method and of all the experiments is available at: https://github.com/htdt/self-supervised.

Transformer attracts much attention because of its ability to learn global relations and superior performance. In order to achieve higher performance, it is natural to distill complementary knowledge from Transformer to convolutional neural network (CNN). However, most existing knowledge distillation methods only consider homologous-architecture distillation, such as distilling knowledge from CNN to CNN. They may not be suitable when applying to cross-architecture scenarios, such as from Transformer to CNN. To deal with this problem, a novel cross-architecture knowledge distillation method is proposed. Specifically, instead of directly mimicking output/intermediate features of the teacher, partially cross attention projector and group-wise linear projector are introduced to align the student features with the teacher's in two projected feature spaces. And a multi-view robust training scheme is further presented to improve the robustness and stability of the framework. Extensive experiments show that the proposed method outperforms 14 state-of-the-arts on both small-scale and large-scale datasets.

We study the problem of teaching multiple learners simultaneously in the nonparametric iterative teaching setting, where the teacher iteratively provides examples to the learner for accelerating the acquisition of a target concept. This problem is motivated by the gap between current single-learner teaching setting and the real-world scenario of human instruction where a teacher typically imparts knowledge to multiple students. Under the new problem formulation, we introduce a novel framework -- Multi-learner Nonparametric Teaching (MINT). In MINT, the teacher aims to instruct multiple learners, with each learner focusing on learning a scalar-valued target model. To achieve this, we frame the problem as teaching a vector-valued target model and extend the target model space from a scalar-valued reproducing kernel Hilbert space used in single-learner scenarios to a vector-valued space. Furthermore, we demonstrate that MINT offers significant teaching speed-up over repeated single-learner teaching, particularly when the multiple learners can communicate with each other. Lastly, we conduct extensive experiments to validate the practicality and efficiency of MINT.

View Transformation Module (VTM), where transformations happen between multi-view image features and Bird-Eye-View (BEV) representation, is a crucial step in camera-based BEV perception systems. Currently, the two most prominent VTM paradigms are forward projection and backward projection. Forward projection, represented by Lift-Splat-Shoot, leads to sparsely projected BEV features without post-processing. Backward projection, with BEVFormer being an example, tends to generate false-positive BEV features from incorrect projections due to the lack of utilization on depth. To address the above limitations, we propose a novel forward-backward view transformation module. Our approach compensates for the deficiencies in both existing methods, allowing them to enhance each other to obtain higher quality BEV representations mutually. We instantiate the proposed module with FB-BEV, which achieves a new state-of-the-art result of 62.4% NDS on the nuScenes test set. Code and models are available at https://github.com/NVlabs/FB-BEV.

Attention operators have been applied on both 1-D data like texts and higher-order data such as images and videos. Use of attention operators on high-order data requires flattening of the spatial or spatial-temporal dimensions into a vector, which is assumed to follow a multivariate normal distribution. This not only incurs excessive requirements on computational resources, but also fails to preserve structures in data. In this work, we propose to avoid flattening by assuming the data follow matrix-variate normal distributions. Based on this new view, we develop Kronecker attention operators (KAOs) that operate on high-order tensor data directly. More importantly, the proposed KAOs lead to dramatic reductions in computational resources. Experimental results show that our methods reduce the amount of required computational resources by a factor of hundreds, with larger factors for higher-dimensional and higher-order data. Results also show that networks with KAOs outperform models without attention, while achieving competitive performance as those with original attention operators.

In "Backprop as functor", the authors show that the fundamental elements of deep learning -- gradient descent and backpropagation -- can be conceptualized as a strong monoidal functor Para(Euc)toLearn from the category of parameterized Euclidean spaces to that of learners, a category developed explicitly to capture parameter update and backpropagation. It was soon realized that there is an isomorphism LearncongPara(Slens), where Slens is the symmetric monoidal category of simple lenses as used in functional programming. In this note, we observe that Slens is a full subcategory of Poly, the category of polynomial functors in one variable, via the functor Amapsto Ay^A. Using the fact that (Poly,otimes) is monoidal closed, we show that a map Ato B in Para(Slens) has a natural interpretation in terms of dynamical systems (more precisely, generalized Moore machines) whose interface is the internal-hom type [Ay^A,By^B]. Finally, we review the fact that the category p-Coalg of dynamical systems on any p in Poly forms a topos, and consider the logical propositions that can be stated in its internal language. We give gradient descent as an example, and we conclude by discussing some directions for future work.

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

In this paper, we propose a new operator, called 3D DeFormable Attention (DFA3D), for 2D-to-3D feature lifting, which transforms multi-view 2D image features into a unified 3D space for 3D object detection. Existing feature lifting approaches, such as Lift-Splat-based and 2D attention-based, either use estimated depth to get pseudo LiDAR features and then splat them to a 3D space, which is a one-pass operation without feature refinement, or ignore depth and lift features by 2D attention mechanisms, which achieve finer semantics while suffering from a depth ambiguity problem. In contrast, our DFA3D-based method first leverages the estimated depth to expand each view's 2D feature map to 3D and then utilizes DFA3D to aggregate features from the expanded 3D feature maps. With the help of DFA3D, the depth ambiguity problem can be effectively alleviated from the root, and the lifted features can be progressively refined layer by layer, thanks to the Transformer-like architecture. In addition, we propose a mathematically equivalent implementation of DFA3D which can significantly improve its memory efficiency and computational speed. We integrate DFA3D into several methods that use 2D attention-based feature lifting with only a few modifications in code and evaluate on the nuScenes dataset. The experiment results show a consistent improvement of +1.41\% mAP on average, and up to +15.1\% mAP improvement when high-quality depth information is available, demonstrating the superiority, applicability, and huge potential of DFA3D. The code is available at https://github.com/IDEA-Research/3D-deformable-attention.git.

Self-predictive unsupervised learning methods such as BYOL or SimSiam have shown impressive results, and counter-intuitively, do not collapse to trivial representations. In this work, we aim at exploring the simplest possible mathematical arguments towards explaining the underlying mechanisms behind self-predictive unsupervised learning. We start with the observation that those methods crucially rely on the presence of a predictor network (and stop-gradient). With simple linear algebra, we show that when using a linear predictor, the optimal predictor is close to an orthogonal projection, and propose a general framework based on orthonormalization that enables to interpret and give intuition on why BYOL works. In addition, this framework demonstrates the crucial role of the exponential moving average and stop-gradient operator in BYOL as an efficient orthonormalization mechanism. We use these insights to propose four new closed-form predictor variants of BYOL to support our analysis. Our closed-form predictors outperform standard linear trainable predictor BYOL at 100 and 300 epochs (top-1 linear accuracy on ImageNet).

The success of deep neural networks for pan-sharpening is commonly in a form of black box, lacking transparency and interpretability. To alleviate this issue, we propose a novel model-driven deep unfolding framework with image reasoning prior tailored for the pan-sharpening task. Different from existing unfolding solutions that deliver the proximal operator networks as the uncertain and vague priors, our framework is motivated by the content reasoning ability of masked autoencoders (MAE) with insightful designs. Specifically, the pre-trained MAE with spatial masking strategy, acting as intrinsic reasoning prior, is embedded into unfolding architecture. Meanwhile, the pre-trained MAE with spatial-spectral masking strategy is treated as the regularization term within loss function to constrain the spatial-spectral consistency. Such designs penetrate the image reasoning prior into deep unfolding networks while improving its interpretability and representation capability. The uniqueness of our framework is that the holistic learning process is explicitly integrated with the inherent physical mechanism underlying the pan-sharpening task. Extensive experiments on multiple satellite datasets demonstrate the superiority of our method over the existing state-of-the-art approaches. Code will be released at https://manman1995.github.io/.

Deep learning has been wildly successful in practice and most state-of-the-art machine learning methods are based on neural networks. Lacking, however, is a rigorous mathematical theory that adequately explains the amazing performance of deep neural networks. In this article, we present a relatively new mathematical framework that provides the beginning of a deeper understanding of deep learning. This framework precisely characterizes the functional properties of neural networks that are trained to fit to data. The key mathematical tools which support this framework include transform-domain sparse regularization, the Radon transform of computed tomography, and approximation theory, which are all techniques deeply rooted in signal processing. This framework explains the effect of weight decay regularization in neural network training, the use of skip connections and low-rank weight matrices in network architectures, the role of sparsity in neural networks, and explains why neural networks can perform well in high-dimensional problems.

We present a novel application of category theory for deep learning. We show how category theory can be used to understand and work with the linear layer functions of group equivariant neural networks whose layers are some tensor power space of R^{n} for the groups S_n, O(n), Sp(n), and SO(n). By using category theoretic constructions, we build a richer structure that is not seen in the original formulation of these neural networks, leading to new insights. In particular, we outline the development of an algorithm for quickly computing the result of a vector that is passed through an equivariant, linear layer for each group in question. The success of our approach suggests that category theory could be beneficial for other areas of deep learning.

In the era of foundation models with huge pre-training budgets, the downstream tasks have been shifted to the narrative of efficient and fast adaptation. For classification-based tasks in the domain of computer vision, the two most efficient approaches have been linear probing (LP) and visual prompting/reprogramming (VP); the former aims to learn a classifier in the form of a linear head on the features extracted by the pre-trained model, while the latter maps the input data to the domain of the source data on which the model was originally pre-trained on. Although extensive studies have demonstrated the differences between LP and VP in terms of downstream performance, we explore the capabilities of the two aforementioned methods via the sparsity axis: (a) Data sparsity: the impact of few-shot adaptation and (b) Model sparsity: the impact of lottery tickets (LT). We demonstrate that LT are not universal reprogrammers, i.e., for certain target datasets, reprogramming an LT yields significantly lower performance than the reprogrammed dense model although their corresponding upstream performance is similar. Further, we demonstrate that the calibration of dense models is always superior to that of their lottery ticket counterparts under both LP and VP regimes. Our empirical study opens a new avenue of research into VP for sparse models and encourages further understanding of the performance beyond the accuracy achieved by VP under constraints of sparsity. Code and logs can be accessed at https://github.com/landskape-ai/Reprogram_LT.

This paper studies the role of over-parametrization in solving non-convex optimization problems. The focus is on the important class of low-rank matrix sensing, where we propose an infinite hierarchy of non-convex problems via the lifting technique and the Burer-Monteiro factorization. This contrasts with the existing over-parametrization technique where the search rank is limited by the dimension of the matrix and it does not allow a rich over-parametrization of an arbitrary degree. We show that although the spurious solutions of the problem remain stationary points through the hierarchy, they will be transformed into strict saddle points (under some technical conditions) and can be escaped via local search methods. This is the first result in the literature showing that over-parametrization creates a negative curvature for escaping spurious solutions. We also derive a bound on how much over-parametrization is requited to enable the elimination of spurious solutions.

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

We generalise an existing construction of Bayesian Lenses to admit lenses between pairs of objects where the backwards object is dependent on states on the forwards object (interpreted as probability distributions). This gives a natural setting for studying stochastic maps with Bayesian inverses restricted to the points supported by a given prior. In order to state this formally we develop a proposed definition by Fritz of a support object in a Markov category and show that these give rise to a section into the category of dependent Bayesian lenses encoding a more canonical notion of Bayesian inversion.

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

Updating a truncated Singular Value Decomposition (SVD) is crucial in representation learning, especially when dealing with large-scale data matrices that continuously evolve in practical scenarios. Aligning SVD-based models with fast-paced updates becomes increasingly important. Existing methods for updating truncated SVDs employ Rayleigh-Ritz projection procedures, where projection matrices are augmented based on original singular vectors. However, these methods suffer from inefficiency due to the densification of the update matrix and the application of the projection to all singular vectors. To address these limitations, we introduce a novel method for dynamically approximating the truncated SVD of a sparse and temporally evolving matrix. Our approach leverages sparsity in the orthogonalization process of augmented matrices and utilizes an extended decomposition to independently store projections in the column space of singular vectors. Numerical experiments demonstrate a remarkable efficiency improvement of an order of magnitude compared to previous methods. Remarkably, this improvement is achieved while maintaining a comparable precision to existing approaches.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

A Transformer-based deep direct sampling method is proposed for electrical impedance tomography, a well-known severely ill-posed nonlinear boundary value inverse problem. A real-time reconstruction is achieved by evaluating the learned inverse operator between carefully designed data and the reconstructed images. An effort is made to give a specific example to a fundamental question: whether and how one can benefit from the theoretical structure of a mathematical problem to develop task-oriented and structure-conforming deep neural networks? Specifically, inspired by direct sampling methods for inverse problems, the 1D boundary data in different frequencies are preprocessed by a partial differential equation-based feature map to yield 2D harmonic extensions as different input channels. Then, by introducing learnable non-local kernels, the direct sampling is recast to a modified attention mechanism. The new method achieves superior accuracy over its predecessors and contemporary operator learners and shows robustness to noises in benchmarks. This research shall strengthen the insights that, despite being invented for natural language processing tasks, the attention mechanism offers great flexibility to be modified in conformity with the a priori mathematical knowledge, which ultimately leads to the design of more physics-compatible neural architectures.

Machine learning systems often experience a distribution shift between training and testing. In this paper, we introduce a simple variational objective whose optima are exactly the set of all representations on which risk minimizers are guaranteed to be robust to any distribution shift that preserves the Bayes predictor, e.g., covariate shifts. Our objective has two components. First, a representation must remain discriminative for the task, i.e., some predictor must be able to simultaneously minimize the source and target risk. Second, the representation's marginal support needs to be the same across source and target. We make this practical by designing self-supervised objectives that only use unlabelled data and augmentations to train robust representations. Our objectives give insights into the robustness of CLIP, and further improve CLIP's representations to achieve SOTA results on DomainBed.

For the evolutionary Stokes problem with dynamic boundary condition we show maximal regularity of weak solutions in time. Due to the characteriation of R-sectorial operators on Hilbert spaces, the proof reduces to finding the correct functional analytic setting and proving that an operator is sectorial, i.e. generates an analytic semigroup.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

Building 3D perception systems for autonomous vehicles that do not rely on high-density LiDAR is a critical research problem because of the expense of LiDAR systems compared to cameras and other sensors. Recent research has developed a variety of camera-only methods, where features are differentiably "lifted" from the multi-camera images onto the 2D ground plane, yielding a "bird's eye view" (BEV) feature representation of the 3D space around the vehicle. This line of work has produced a variety of novel "lifting" methods, but we observe that other details in the training setups have shifted at the same time, making it unclear what really matters in top-performing methods. We also observe that using cameras alone is not a real-world constraint, considering that additional sensors like radar have been integrated into real vehicles for years already. In this paper, we first of all attempt to elucidate the high-impact factors in the design and training protocol of BEV perception models. We find that batch size and input resolution greatly affect performance, while lifting strategies have a more modest effect -- even a simple parameter-free lifter works well. Second, we demonstrate that radar data can provide a substantial boost to performance, helping to close the gap between camera-only and LiDAR-enabled systems. We analyze the radar usage details that lead to good performance, and invite the community to re-consider this commonly-neglected part of the sensor platform.

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

There exist a number of well known multiplicative generating functions for series of Schur functions. Amongst these are some related to the dual Cauchy identity whose expansion coefficients are rather simple, and in some cases periodic in parameters specifying the Schur functions. More recently similar identities have been found involving expansions in terms of characters of the symplectic group. Here these results are extended and generalised to all classical Lie groups. This is done through the derivation of explicit recurrence relations for the expansion coefficients based on the action of the Weyl groups of both the symplectic and orthogonal groups. Copious results are tabulated in the form of explicit values of the expansion coefficients as functions of highest weight parameters. An alternative approach is then based on dual pairs of symplectic and/or orthogonal groups. A byproduct of this approach is that expansions in terms of spin orthogonal group characters can always be recovered from non-spin cases.

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

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

In the field of continual learning, models are designed to learn tasks one after the other. While most research has centered on supervised continual learning, there is a growing interest in unsupervised continual learning, which makes use of the vast amounts of unlabeled data. Recent studies have highlighted the strengths of unsupervised methods, particularly self-supervised learning, in providing robust representations. The improved transferability of those representations built with self-supervised methods is often associated with the role played by the multi-layer perceptron projector. In this work, we depart from this observation and reexamine the role of supervision in continual representation learning. We reckon that additional information, such as human annotations, should not deteriorate the quality of representations. Our findings show that supervised models when enhanced with a multi-layer perceptron head, can outperform self-supervised models in continual representation learning. This highlights the importance of the multi-layer perceptron projector in shaping feature transferability across a sequence of tasks in continual learning. The code is available on github: https://github.com/danielm1405/sl-vs-ssl-cl.

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new Spatiotemporal Fourier Neural Operator (SFNO) that learns maps between Bochner spaces, and a new learning framework to address these issues. This new paradigm leverages wisdom from traditional numerical PDE theory and techniques to refine the pipeline of commonly adopted end-to-end neural operator training and evaluations. Specifically, in the learning problems for the turbulent flow modeling by the Navier-Stokes Equations (NSE), the proposed architecture initiates the training with a few epochs for SFNO, concluding with the freezing of most model parameters. Then, the last linear spectral convolution layer is fine-tuned without the frequency truncation. The optimization uses a negative Sobolev norm for the first time as the loss in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is almost exact thanks to the Parseval identity. This design allows the neural operators to effectively tackle low-frequency errors while the relief of the de-aliasing filter addresses high-frequency errors. Numerical experiments on commonly used benchmarks for the 2D NSE demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

We consider the problem of linear estimation, and establish an extension of the Gauss-Markov theorem, in which the bias operator is allowed to be non-zero but bounded with respect to a matrix norm of Schatten type. We derive simple and explicit formulas for the optimal estimator in the cases of Nuclear and Spectral norms (with the Frobenius case recovering ridge regression). Additionally, we analytically derive the generalization error in multiple random matrix ensembles, and compare with Ridge regression. Finally, we conduct an extensive simulation study, in which we show that the cross-validated Nuclear and Spectral regressors can outperform Ridge in several circumstances.

Boosting the runtime performance of deep neural networks (DNNs) is critical due to their wide adoption in real-world tasks. Existing approaches to optimizing the tensor algebra expression of a DNN only consider expressions representable by a fixed set of predefined operators, missing possible optimization opportunities between general expressions. We propose OLLIE, the first derivation-based tensor program optimizer. OLLIE optimizes tensor programs by leveraging transformations between general tensor algebra expressions, enabling a significantly larger expression search space that includes those supported by prior work as special cases. OLLIE uses a hybrid derivation-based optimizer that effectively combines explorative and guided derivations to quickly discover highly optimized expressions. Evaluation on seven DNNs shows that OLLIE can outperform existing optimizers by up to 2.73times (1.46times on average) on an A100 GPU and up to 2.68times (1.51times) on a V100 GPU, respectively.

Estimating human pose and shape from monocular images is a long-standing problem in computer vision. Since the release of statistical body models, 3D human mesh recovery has been drawing broader attention. With the same goal of obtaining well-aligned and physically plausible mesh results, two paradigms have been developed to overcome challenges in the 2D-to-3D lifting process: i) an optimization-based paradigm, where different data terms and regularization terms are exploited as optimization objectives; and ii) a regression-based paradigm, where deep learning techniques are embraced to solve the problem in an end-to-end fashion. Meanwhile, continuous efforts are devoted to improving the quality of 3D mesh labels for a wide range of datasets. Though remarkable progress has been achieved in the past decade, the task is still challenging due to flexible body motions, diverse appearances, complex environments, and insufficient in-the-wild annotations. To the best of our knowledge, this is the first survey to focus on the task of monocular 3D human mesh recovery. We start with the introduction of body models and then elaborate recovery frameworks and training objectives by providing in-depth analyses of their strengths and weaknesses. We also summarize datasets, evaluation metrics, and benchmark results. Open issues and future directions are discussed in the end, hoping to motivate researchers and facilitate their research in this area. A regularly updated project page can be found at https://github.com/tinatiansjz/hmr-survey.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Perfusion imaging is a valuable tool for diagnosing and treatment planning for liver tumours. The time separation technique (TST) has been successfully used for modelling C-arm cone-beam computed tomography (CBCT) perfusion data. The reconstruction can be accompanied by the segmentation of the liver - for better visualisation and for generating comprehensive perfusion maps. Recently introduced Turbolift learning has been seen to perform well while working with TST reconstructions, but has not been explored for the time-resolved volumes (TRV) estimated out of TST reconstructions. The segmentation of the TRVs can be useful for tracking the movement of the liver over time. This research explores this possibility by training the multi-scale attention UNet of Turbolift learning at its third stage on the TRVs and shows the robustness of Turbolift learning since it can even work efficiently with the TRVs, resulting in a Dice score of 0.864pm0.004.

Reverse-mode differentiation is used for optimization, but it introduces references, which break the purity of the underlying programs, making them notoriously harder to optimize. We present a reverse-mode differentiation on a purely functional language with array operations. It is the first one to deliver a provably efficient, purely functional, and denotationally correct reverse-mode differentiation. We show that our transformation is semantically correct and verifies the cheap gradient principle. Inspired by PROPs and compilation to categories, we introduce a novel intermediate representation that we call 'unary form'. Our reverse-mode transformation is factored as a compilation scheme through this intermediate representation. We obtain provably efficient gradients by performing general partial evaluation optimizations after our reverse-mode transformation, as opposed to manually derived ones. For simple first-order programs, the obtained output programs resemble static-single-assignment (SSA) code. We emphasize the modularity of our approach and show how our language can easily be enriched with more optimized primitives, as required for some speed-ups in practice.

Beyond minimizing a single training loss, many deep learning estimation pipelines rely on an auxiliary objective to quantify and encourage desirable properties of the model (e.g. performance on another dataset, robustness, agreement with a prior). Although the simplest approach to incorporating an auxiliary loss is to sum it with the training loss as a regularizer, recent works have shown that one can improve performance by blending the gradients beyond a simple sum; this is known as gradient surgery. We cast the problem as a constrained minimization problem where the auxiliary objective is minimized among the set of minimizers of the training loss. To solve this bilevel problem, we follow a parameter update direction that combines the training loss gradient and the orthogonal projection of the auxiliary gradient to the training gradient. In a setting where gradients come from mini-batches, we explain how, using a moving average of the training loss gradients, we can carefully maintain this critical orthogonality property. We demonstrate that our method, Bloop, can lead to much better performances on NLP and vision experiments than other gradient surgery methods without EMA.

Leggett and Garg derived inequalities that probe the boundaries of classical and quantum physics by putting limits on the properties that classical objects can have. Historically, it has been suggested that Leggett-Garg inequalities are easily violated by quantum systems undergoing sequences of strong measurements, casting doubt on whether quantum mechanics correctly describes macroscopic objects. Here I show that Leggett-Garg inequalities cannot be violated by any projective measurement. The perceived violation of the inequalities found previously can be traced back to an inappropriate assumption of non-invasive measurability. Surprisingly, weak projective measurements cannot violate the Leggett-Garg inequalities either because even though the quantum system itself is not fully projected via weak measurements, the measurement devices are.

We investigate an experiential learning paradigm for acquiring an internal model of intuitive physics. Our model is evaluated on a real-world robotic manipulation task that requires displacing objects to target locations by poking. The robot gathered over 400 hours of experience by executing more than 100K pokes on different objects. We propose a novel approach based on deep neural networks for modeling the dynamics of robot's interactions directly from images, by jointly estimating forward and inverse models of dynamics. The inverse model objective provides supervision to construct informative visual features, which the forward model can then predict and in turn regularize the feature space for the inverse model. The interplay between these two objectives creates useful, accurate models that can then be used for multi-step decision making. This formulation has the additional benefit that it is possible to learn forward models in an abstract feature space and thus alleviate the need of predicting pixels. Our experiments show that this joint modeling approach outperforms alternative methods.

Illuminating the surface of a convex body with parallel beams of light in a given direction generates a shadow region. We prove sharp regularity results for the boundary of this shadow in every direction of illumination. Moreover, techniques are developed for investigating the regularity of the region generated by orthogonally projecting a convex set onto another. As an application we study the geometry and Hausdorff dimension of the singular set corresponding to a Monge-Ampere equation.

We investigate a construction providing pairs of Calabi-Yau varieties described as zero loci of pushforwards of a hyperplane section on a roof as described by Kanemitsu. We discuss the implications of such construction at the level of Hodge equivalence, derived equivalence and mathbb L-equivalence. For the case of K3 surfaces, we provide alternative interpretations for the Fourier-Mukai duality in the family of K3 surfaces of degree 12 of Mukai. In all these constructions the derived equivalence lifts to an equivalence of matrix factorizations categories.

In this paper, we study the problem of 3D scene geometry decomposition and manipulation from 2D views. By leveraging the recent implicit neural representation techniques, particularly the appealing neural radiance fields, we introduce an object field component to learn unique codes for all individual objects in 3D space only from 2D supervision. The key to this component is a series of carefully designed loss functions to enable every 3D point, especially in non-occupied space, to be effectively optimized even without 3D labels. In addition, we introduce an inverse query algorithm to freely manipulate any specified 3D object shape in the learned scene representation. Notably, our manipulation algorithm can explicitly tackle key issues such as object collisions and visual occlusions. Our method, called DM-NeRF, is among the first to simultaneously reconstruct, decompose, manipulate and render complex 3D scenes in a single pipeline. Extensive experiments on three datasets clearly show that our method can accurately decompose all 3D objects from 2D views, allowing any interested object to be freely manipulated in 3D space such as translation, rotation, size adjustment, and deformation.

Most existing zero-shot learning approaches exploit transfer learning via an intermediate-level semantic representation shared between an annotated auxiliary dataset and a target dataset with different classes and no annotation. A projection from a low-level feature space to the semantic representation space is learned from the auxiliary dataset and is applied without adaptation to the target dataset. In this paper we identify two inherent limitations with these approaches. First, due to having disjoint and potentially unrelated classes, the projection functions learned from the auxiliary dataset/domain are biased when applied directly to the target dataset/domain. We call this problem the projection domain shift problem and propose a novel framework, transductive multi-view embedding, to solve it. The second limitation is the prototype sparsity problem which refers to the fact that for each target class, only a single prototype is available for zero-shot learning given a semantic representation. To overcome this problem, a novel heterogeneous multi-view hypergraph label propagation method is formulated for zero-shot learning in the transductive embedding space. It effectively exploits the complementary information offered by different semantic representations and takes advantage of the manifold structures of multiple representation spaces in a coherent manner. We demonstrate through extensive experiments that the proposed approach (1) rectifies the projection shift between the auxiliary and target domains, (2) exploits the complementarity of multiple semantic representations, (3) significantly outperforms existing methods for both zero-shot and N-shot recognition on three image and video benchmark datasets, and (4) enables novel cross-view annotation tasks.

The study of universal approximation properties (UAP) for neural networks (NN) has a long history. When the network width is unlimited, only a single hidden layer is sufficient for UAP. In contrast, when the depth is unlimited, the width for UAP needs to be not less than the critical width w^*_{min}=max(d_x,d_y), where d_x and d_y are the dimensions of the input and output, respectively. Recently, cai2022achieve shows that a leaky-ReLU NN with this critical width can achieve UAP for L^p functions on a compact domain K, i.e., the UAP for L^p(K,R^{d_y}). This paper examines a uniform UAP for the function class C(K,R^{d_y}) and gives the exact minimum width of the leaky-ReLU NN as w_{min}=max(d_x+1,d_y)+1_{d_y=d_x+1}, which involves the effects of the output dimensions. To obtain this result, we propose a novel lift-flow-discretization approach that shows that the uniform UAP has a deep connection with topological theory.

The sliced Wasserstein (SW) distances between two probability measures are defined as the expectation of the Wasserstein distance between two one-dimensional projections of the two measures. The randomness comes from a projecting direction that is used to project the two input measures to one dimension. Due to the intractability of the expectation, Monte Carlo integration is performed to estimate the value of the SW distance. Despite having various variants, there has been no prior work that improves the Monte Carlo estimation scheme for the SW distance in terms of controlling its variance. To bridge the literature on variance reduction and the literature on the SW distance, we propose computationally efficient control variates to reduce the variance of the empirical estimation of the SW distance. The key idea is to first find Gaussian approximations of projected one-dimensional measures, then we utilize the closed-form of the Wasserstein-2 distance between two Gaussian distributions to design the control variates. In particular, we propose using a lower bound and an upper bound of the Wasserstein-2 distance between two fitted Gaussians as two computationally efficient control variates. We empirically show that the proposed control variate estimators can help to reduce the variance considerably when comparing measures over images and point-clouds. Finally, we demonstrate the favorable performance of the proposed control variate estimators in gradient flows to interpolate between two point-clouds and in deep generative modeling on standard image datasets, such as CIFAR10 and CelebA.

Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting finite-sum structure, which generically arises in empirical variants of learning problems in these contexts. Further, methods with computable approximation errors are highly desirable, as they provide verifiable exit criteria. Motivated by these applications, we study finite-sum monotone inclusion problems, which model broad classes of equilibrium problems. Our main contributions are variants of the classical Halpern iteration that employ variance reduction to obtain improved complexity guarantees in which n component operators in the finite sum are ``on average'' either cocoercive or Lipschitz continuous and monotone, with parameter L. The resulting oracle complexity of our methods, which provide guarantees for the last iterate and for a (computable) operator norm residual, is mathcal{O}( n + nLvarepsilon^{-1}), which improves upon existing methods by a factor up to n. This constitutes the first variance reduction-type result for general finite-sum monotone inclusions and for more specific problems such as convex-concave optimization when operator norm residual is the optimality measure. We further argue that, up to poly-logarithmic factors, this complexity is unimprovable in the monotone Lipschitz setting; i.e., the provided result is near-optimal.

Recently, a wide range of memory-efficient LLM training algorithms have gained substantial popularity. These methods leverage the low-rank structure of gradients to project optimizer states into a subspace using projection matrix found by singular value decomposition (SVD). However, convergence of these algorithms is highly dependent on the update rules of their projection matrix. In this work, we provide the first convergence guarantee for arbitrary update rules of projection matrix. This guarantee is generally applicable to optimizers that can be analyzed with Hamiltonian Descent, including most common ones, such as LION, Adam. Inspired by our theoretical understanding, we propose Online Subspace Descent, a new family of subspace descent optimizer without SVD. Instead of updating the projection matrix with eigenvectors, Online Subspace Descent updates the projection matrix with online PCA. Online Subspace Descent is flexible and introduces only minimum overhead to training. We show that for the task of pretraining LLaMA models ranging from 60M to 7B parameters on the C4 dataset, Online Subspace Descent achieves lower perplexity and better downstream tasks performance than state-of-the-art low-rank training methods across different settings and narrows the gap with full-rank baselines.

Since the introduction of deep learning, a wide scope of representation properties, such as decorrelation, whitening, disentanglement, rank, isotropy, and mutual information, have been studied to improve the quality of representation. However, manipulating such properties can be challenging in terms of implementational effectiveness and general applicability. To address these limitations, we propose to regularize von Neumann entropy~(VNE) of representation. First, we demonstrate that the mathematical formulation of VNE is superior in effectively manipulating the eigenvalues of the representation autocorrelation matrix. Then, we demonstrate that it is widely applicable in improving state-of-the-art algorithms or popular benchmark algorithms by investigating domain-generalization, meta-learning, self-supervised learning, and generative models. In addition, we formally establish theoretical connections with rank, disentanglement, and isotropy of representation. Finally, we provide discussions on the dimension control of VNE and the relationship with Shannon entropy. Code is available at: https://github.com/jaeill/CVPR23-VNE.

We give a conceptual treatment of the notion of joints, marginals, and independence in the setting of categorical probability. This is achieved by endowing the usual probability monads (like the Giry monad) with a monoidal and an opmonoidal structure, mutually compatible (i.e. a bimonoidal structure). If the underlying monoidal category is cartesian monoidal, a bimonoidal structure is given uniquely by a commutative strength. However, if the underlying monoidal category is not cartesian monoidal, a strength is not enough to guarantee all the desired properties of joints and marginals. A bimonoidal structure is then the correct requirement for the more general case. We explain the theory and the operational interpretation, with the help of the graphical calculus for monoidal categories. We give a definition of stochastic independence based on the bimonoidal structure, compatible with the intuition and with other approaches in the literature for cartesian monoidal categories. We then show as an example that the Kantorovich monad on the category of complete metric spaces is a bimonoidal monad for a non-cartesian monoidal structure.

The training process of neural networks usually optimize weights and bias parameters of linear transformations, while nonlinear activation functions are pre-specified and fixed. This work develops a systematic approach to constructing matrix activation functions whose entries are generalized from ReLU. The activation is based on matrix-vector multiplications using only scalar multiplications and comparisons. The proposed activation functions depend on parameters that are trained along with the weights and bias vectors. Neural networks based on this approach are simple and efficient and are shown to be robust in numerical experiments.

We introduce DragView, a novel and interactive framework for generating novel views of unseen scenes. DragView initializes the new view from a single source image, and the rendering is supported by a sparse set of unposed multi-view images, all seamlessly executed within a single feed-forward pass. Our approach begins with users dragging a source view through a local relative coordinate system. Pixel-aligned features are obtained by projecting the sampled 3D points along the target ray onto the source view. We then incorporate a view-dependent modulation layer to effectively handle occlusion during the projection. Additionally, we broaden the epipolar attention mechanism to encompass all source pixels, facilitating the aggregation of initialized coordinate-aligned point features from other unposed views. Finally, we employ another transformer to decode ray features into final pixel intensities. Crucially, our framework does not rely on either 2D prior models or the explicit estimation of camera poses. During testing, DragView showcases the capability to generalize to new scenes unseen during training, also utilizing only unposed support images, enabling the generation of photo-realistic new views characterized by flexible camera trajectories. In our experiments, we conduct a comprehensive comparison of the performance of DragView with recent scene representation networks operating under pose-free conditions, as well as with generalizable NeRFs subject to noisy test camera poses. DragView consistently demonstrates its superior performance in view synthesis quality, while also being more user-friendly. Project page: https://zhiwenfan.github.io/DragView/.

The exponential growth in numbers of parameters of neural networks over the past years has been accompanied by an increase in performance across several fields. However, due to their sheer size, the networks not only became difficult to interpret but also problematic to train and use in real-world applications, since hardware requirements increased accordingly. Tackling both issues, we present a novel approach that either drops a neural network's initial weights or inverts their respective sign. Put simply, a network is trained by weight selection and inversion without changing their absolute values. Our contribution extends previous work on masking by additionally sign-inverting the initial weights and follows the findings of the Lottery Ticket Hypothesis. Through this extension and adaptations of initialization methods, we achieve a pruning rate of up to 99%, while still matching or exceeding the performance of various baseline and previous models. Our approach has two main advantages. First, and most notable, signed Supermask models drastically simplify a model's structure, while still performing well on given tasks. Second, by reducing the neural network to its very foundation, we gain insights into which weights matter for performance. The code is available on GitHub.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Existing techniques for model inversion typically rely on hard-to-tune regularizers, such as total variation or feature regularization, which must be individually calibrated for each network in order to produce adequate images. In this work, we introduce Plug-In Inversion, which relies on a simple set of augmentations and does not require excessive hyper-parameter tuning. Under our proposed augmentation-based scheme, the same set of augmentation hyper-parameters can be used for inverting a wide range of image classification models, regardless of input dimensions or the architecture. We illustrate the practicality of our approach by inverting Vision Transformers (ViTs) and Multi-Layer Perceptrons (MLPs) trained on the ImageNet dataset, tasks which to the best of our knowledge have not been successfully accomplished by any previous works.

Neural Module Networks, originally proposed for the task of visual question answering, are a class of neural network architectures that involve human-specified neural modules, each designed for a specific form of reasoning. In current formulations of such networks only the parameters of the neural modules and/or the order of their execution is learned. In this work, we further expand this approach and also learn the underlying internal structure of modules in terms of the ordering and combination of simple and elementary arithmetic operators. Our results show that one is indeed able to simultaneously learn both internal module structure and module sequencing without extra supervisory signals for module execution sequencing. With this approach, we report performance comparable to models using hand-designed modules.

This course, intended for undergraduates familiar with elementary calculus and linear algebra, introduces the extension of differential calculus to functions on more general vector spaces, such as functions that take as input a matrix and return a matrix inverse or factorization, derivatives of ODE solutions, and even stochastic derivatives of random functions. It emphasizes practical computational applications, such as large-scale optimization and machine learning, where derivatives must be re-imagined in order to be propagated through complicated calculations. The class also discusses efficiency concerns leading to "adjoint" or "reverse-mode" differentiation (a.k.a. "backpropagation"), and gives a gentle introduction to modern automatic differentiation (AD) techniques.

It is widely believed that the success of deep convolutional networks is based on progressively discarding uninformative variability about the input with respect to the problem at hand. This is supported empirically by the difficulty of recovering images from their hidden representations, in most commonly used network architectures. In this paper we show via a one-to-one mapping that this loss of information is not a necessary condition to learn representations that generalize well on complicated problems, such as ImageNet. Via a cascade of homeomorphic layers, we build the i-RevNet, a network that can be fully inverted up to the final projection onto the classes, i.e. no information is discarded. Building an invertible architecture is difficult, for one, because the local inversion is ill-conditioned, we overcome this by providing an explicit inverse. An analysis of i-RevNets learned representations suggests an alternative explanation for the success of deep networks by a progressive contraction and linear separation with depth. To shed light on the nature of the model learned by the i-RevNet we reconstruct linear interpolations between natural image representations.

We consider stochastic unconstrained bilevel optimization problems when only the first-order gradient oracles are available. While numerous optimization methods have been proposed for tackling bilevel problems, existing methods either tend to require possibly expensive calculations regarding Hessians of lower-level objectives, or lack rigorous finite-time performance guarantees. In this work, we propose a Fully First-order Stochastic Approximation (F2SA) method, and study its non-asymptotic convergence properties. Specifically, we show that F2SA converges to an epsilon-stationary solution of the bilevel problem after epsilon^{-7/2}, epsilon^{-5/2}, and epsilon^{-3/2} iterations (each iteration using O(1) samples) when stochastic noises are in both level objectives, only in the upper-level objective, and not present (deterministic settings), respectively. We further show that if we employ momentum-assisted gradient estimators, the iteration complexities can be improved to epsilon^{-5/2}, epsilon^{-4/2}, and epsilon^{-3/2}, respectively. We demonstrate even superior practical performance of the proposed method over existing second-order based approaches on MNIST data-hypercleaning experiments.

Data augmentation is critical to the empirical success of modern self-supervised representation learning, such as contrastive learning and masked language modeling. However, a theoretical understanding of the exact role of augmentation remains limited. Recent work has built the connection between self-supervised learning and the approximation of the top eigenspace of a graph Laplacian operator, suggesting that learning a linear probe atop such representation can be connected to RKHS regression. Building on this insight, this work delves into a statistical analysis of augmentation-based pretraining. Starting from the isometry property, a geometric characterization of the target function given by the augmentation, we disentangle the effects of the model and the augmentation, and prove two generalization bounds that are free of model complexity. Our first bound works for an arbitrary encoder, where the prediction error is decomposed as the sum of an estimation error incurred by fitting a linear probe with RKHS regression, and an approximation error entailed by RKHS approximation. Our second bound specifically addresses the case where the encoder is near-optimal, that is it approximates the top-d eigenspace of the RKHS induced by the augmentation. A key ingredient in our analysis is the augmentation complexity, which we use to quantitatively compare different augmentations and analyze their impact on downstream performance.

We consider the block coordinate descent methods of Gauss-Seidel type with proximal regularization (BCD-PR), which is a classical method of minimizing general nonconvex objectives under constraints that has a wide range of practical applications. We theoretically establish the worst-case complexity bound for this algorithm. Namely, we show that for general nonconvex smooth objectives with block-wise constraints, the classical BCD-PR algorithm converges to an epsilon-stationary point within O(1/epsilon) iterations. Under a mild condition, this result still holds even if the algorithm is executed inexactly in each step. As an application, we propose a provable and efficient algorithm for `Wasserstein CP-dictionary learning', which seeks a set of elementary probability distributions that can well-approximate a given set of d-dimensional joint probability distributions. Our algorithm is a version of BCD-PR that operates in the dual space, where the primal problem is regularized both entropically and proximally.

Shift operation is an efficient alternative over depthwise separable convolution. However, it is still bottlenecked by its implementation manner, namely memory movement. To put this direction forward, a new and novel basic component named Sparse Shift Layer (SSL) is introduced in this paper to construct efficient convolutional neural networks. In this family of architectures, the basic block is only composed by 1x1 convolutional layers with only a few shift operations applied to the intermediate feature maps. To make this idea feasible, we introduce shift operation penalty during optimization and further propose a quantization-aware shift learning method to impose the learned displacement more friendly for inference. Extensive ablation studies indicate that only a few shift operations are sufficient to provide spatial information communication. Furthermore, to maximize the role of SSL, we redesign an improved network architecture to Fully Exploit the limited capacity of neural Network (FE-Net). Equipped with SSL, this network can achieve 75.0% top-1 accuracy on ImageNet with only 563M M-Adds. It surpasses other counterparts constructed by depthwise separable convolution and the networks searched by NAS in terms of accuracy and practical speed.

Note: This paper describes an older version of DeepLIFT. See https://arxiv.org/abs/1704.02685 for the newer version. Original abstract follows: The purported "black box" nature of neural networks is a barrier to adoption in applications where interpretability is essential. Here we present DeepLIFT (Learning Important FeaTures), an efficient and effective method for computing importance scores in a neural network. DeepLIFT compares the activation of each neuron to its 'reference activation' and assigns contribution scores according to the difference. We apply DeepLIFT to models trained on natural images and genomic data, and show significant advantages over gradient-based methods.

Deep neural networks exploiting millions of parameters are nowadays the norm in deep learning applications. This is a potential issue because of the great amount of computational resources needed for training, and of the possible loss of generalization performance of overparametrized networks. We propose in this paper a method for learning sparse neural topologies via a regularization technique which identifies non relevant weights and selectively shrinks their norm, while performing a classic update for relevant ones. This technique, which is an improvement of classical weight decay, is based on the definition of a regularization term which can be added to any loss functional regardless of its form, resulting in a unified general framework exploitable in many different contexts. The actual elimination of parameters identified as irrelevant is handled by an iterative pruning algorithm. We tested the proposed technique on different image classification and Natural language generation tasks, obtaining results on par or better then competitors in terms of sparsity and metrics, while achieving strong models compression.

We study the electron-positron to muon--anti-muon cross-section in the asymptotically safe Standard Model. In particular, we include the graviton contributions to the scattering amplitude, which is computed from momentum-dependent time-like one-particle-irreducible correlation functions. Specifically, we employ reconstruction techniques for the graviton spectral functions. We find that the full asymptotically safe quantum cross section decreases in the ultraviolet with the centre-of-mass energy, and is compatible with unitarity bounds. Importantly, our findings provide non-trivial evidence for the unitarity of the asymptotically safe Standard Model.

We consider the problem of estimating (diagonally dominant) M-matrices as precision matrices in Gaussian graphical models. These models exhibit intriguing properties, such as the existence of the maximum likelihood estimator with merely two observations for M-matrices lauritzen2019maximum,slawski2015estimation and even one observation for diagonally dominant M-matrices truell2021maximum. We propose an adaptive multiple-stage estimation method that refines the estimate by solving a weighted ell_1-regularized problem at each stage. Furthermore, we develop a unified framework based on the gradient projection method to solve the regularized problem, incorporating distinct projections to handle the constraints of M-matrices and diagonally dominant M-matrices. A theoretical analysis of the estimation error is provided. Our method outperforms state-of-the-art methods in precision matrix estimation and graph edge identification, as evidenced by synthetic and financial time-series data sets.

Coordinate-based neural representations have shown significant promise as an alternative to discrete, array-based representations for complex low dimensional signals. However, optimizing a coordinate-based network from randomly initialized weights for each new signal is inefficient. We propose applying standard meta-learning algorithms to learn the initial weight parameters for these fully-connected networks based on the underlying class of signals being represented (e.g., images of faces or 3D models of chairs). Despite requiring only a minor change in implementation, using these learned initial weights enables faster convergence during optimization and can serve as a strong prior over the signal class being modeled, resulting in better generalization when only partial observations of a given signal are available. We explore these benefits across a variety of tasks, including representing 2D images, reconstructing CT scans, and recovering 3D shapes and scenes from 2D image observations.

Multiplications are responsible for most of the computational cost involved in neural network training and inference. Recent research has thus looked for ways to reduce the cost associated with them. Inspired by Mogami (2020), we replace multiplication with a cheap piecewise affine approximation that is achieved by adding the bit representation of the floating point numbers together as integers. We show that transformers can be trained with the resulting modified matrix multiplications on both vision and language tasks with little to no performance impact, and without changes to the training hyperparameters. We further replace all non-linearities in the networks making them fully and jointly piecewise affine in both inputs and weights. Finally, we show that we can eliminate all multiplications in the entire training process, including operations in the forward pass, backward pass and optimizer update, demonstrating the first successful training of modern neural network architectures in a fully multiplication-free fashion.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to O(d^{k}) scaling of the derivative tensor size and the O(2^{k-1}L) scaling in the computation graph, where d is the dimension of the domain, L is the number of ops in the forward computation graph, and k is the derivative order. In previous works, the polynomial scaling in d was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in k for univariate functions (d=1) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000times speed-up and >30times memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

We show how imaginary numbers in quantum physics can be eliminated by enlarging the Hilbert Space followed by an imposition of - what effectively amounts to - a superselection rule. We illustrate this procedure with a qubit and apply it to the Mach-Zehnder interferometer. The procedure is somewhat reminiscent of the constrained quantization of the electromagnetic field, where, in order to manifestly comply with relativity, one enlargers the Hilbert Space by quantizing the longitudinal and scalar modes, only to subsequently introduce a constraint to make sure that they are actually not directly observable.

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

Singly-TASE operators for the numerical solution of stiff differential equations were proposed by Calvo et al. in J.Sci. Comput. 2023 to reduce the computational cost of Runge-Kutta-TASE (RKTASE) methods when the involved linear systems are solved by some LU factorization. In this paper we propose a modification of these methods to improve the efficiency by considering different TASE operators for each stage of the Runge-Kutta. We prove that the resulting RKTASE methods are equivalent to W-methods (Steihaug and Wolfbrandt, Mathematics of Computation,1979) and this allows us to obtain the order conditions of the proposed Modified Singly-RKTASE methods (MSRKTASE) through the theory developed for the W-methods. We construct new MSRKTASE methods of order two and three and demonstrate their effectiveness through numerical experiments on both linear and nonlinear stiff systems. The results show that the MSRKTASE schemes significantly enhance efficiency and accuracy compared to previous Singly-RKTASE schemes.

This paper introduces a new parameterization of deep neural networks (both fully-connected and convolutional) with guaranteed ell^2 Lipschitz bounds, i.e. limited sensitivity to input perturbations. The Lipschitz guarantees are equivalent to the tightest-known bounds based on certification via a semidefinite program (SDP). We provide a ``direct'' parameterization, i.e., a smooth mapping from mathbb R^N onto the set of weights satisfying the SDP-based bound. Moreover, our parameterization is complete, i.e. a neural network satisfies the SDP bound if and only if it can be represented via our parameterization. This enables training using standard gradient methods, without any inner approximation or computationally intensive tasks (e.g. projections or barrier terms) for the SDP constraint. The new parameterization can equivalently be thought of as either a new layer type (the sandwich layer), or a novel parameterization of standard feedforward networks with parameter sharing between neighbouring layers. A comprehensive set of experiments on image classification shows that sandwich layers outperform previous approaches on both empirical and certified robust accuracy. Code is available at https://github.com/acfr/LBDN.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Recent years have seen considerable progress in the continual training of deep neural networks, predominantly thanks to approaches that add replay or regularization terms to the loss function to approximate the joint loss over all tasks so far. However, we show that even with a perfect approximation to the joint loss, these approaches still suffer from temporary but substantial forgetting when starting to train on a new task. Motivated by this 'stability gap', we propose that continual learning strategies should focus not only on the optimization objective, but also on the way this objective is optimized. While there is some continual learning work that alters the optimization trajectory (e.g., using gradient projection techniques), this line of research is positioned as alternative to improving the optimization objective, while we argue it should be complementary. To evaluate the merits of our proposition, we plan to combine replay-approximated joint objectives with gradient projection-based optimization routines to test whether the addition of the latter provides benefits in terms of (1) alleviating the stability gap, (2) increasing the learning efficiency and (3) improving the final learning outcome.

This paper considers the Pointer Value Retrieval (PVR) benchmark introduced in [ZRKB21], where a 'reasoning' function acts on a string of digits to produce the label. More generally, the paper considers the learning of logical functions with gradient descent (GD) on neural networks. It is first shown that in order to learn logical functions with gradient descent on symmetric neural networks, the generalization error can be lower-bounded in terms of the noise-stability of the target function, supporting a conjecture made in [ZRKB21]. It is then shown that in the distribution shift setting, when the data withholding corresponds to freezing a single feature (referred to as canonical holdout), the generalization error of gradient descent admits a tight characterization in terms of the Boolean influence for several relevant architectures. This is shown on linear models and supported experimentally on other models such as MLPs and Transformers. In particular, this puts forward the hypothesis that for such architectures and for learning logical functions such as PVR functions, GD tends to have an implicit bias towards low-degree representations, which in turn gives the Boolean influence for the generalization error under quadratic loss.

Learning complex dynamics driven by partial differential equations directly from data holds great promise for fast and accurate simulations of complex physical systems. In most cases, this problem can be formulated as an operator learning task, where one aims to learn the operator representing the physics of interest, which entails discretization of the continuous system. However, preserving key continuous properties at the discrete level, such as boundary conditions, and addressing physical systems with complex geometries is challenging for most existing approaches. We introduce a family of operator learning architectures, structure-preserving operator networks (SPONs), that allows to preserve key mathematical and physical properties of the continuous system by leveraging finite element (FE) discretizations of the input-output spaces. SPONs are encode-process-decode architectures that are end-to-end differentiable, where the encoder and decoder follows from the discretizations of the input-output spaces. SPONs can operate on complex geometries, enforce certain boundary conditions exactly, and offer theoretical guarantees. Our framework provides a flexible way of devising structure-preserving architectures tailored to specific applications, and offers an explicit trade-off between performance and efficiency, all thanks to the FE discretization of the input-output spaces. Additionally, we introduce a multigrid-inspired SPON architecture that yields improved performance at higher efficiency. Finally, we release a software to automate the design and training of SPON architectures.

Recovering high-quality 3D scenes from a single RGB image is a challenging task in computer graphics. Current methods often struggle with domain-specific limitations or low-quality object generation. To address these, we propose CAST (Component-Aligned 3D Scene Reconstruction from a Single RGB Image), a novel method for 3D scene reconstruction and recovery. CAST starts by extracting object-level 2D segmentation and relative depth information from the input image, followed by using a GPT-based model to analyze inter-object spatial relationships. This enables the understanding of how objects relate to each other within the scene, ensuring more coherent reconstruction. CAST then employs an occlusion-aware large-scale 3D generation model to independently generate each object's full geometry, using MAE and point cloud conditioning to mitigate the effects of occlusions and partial object information, ensuring accurate alignment with the source image's geometry and texture. To align each object with the scene, the alignment generation model computes the necessary transformations, allowing the generated meshes to be accurately placed and integrated into the scene's point cloud. Finally, CAST incorporates a physics-aware correction step that leverages a fine-grained relation graph to generate a constraint graph. This graph guides the optimization of object poses, ensuring physical consistency and spatial coherence. By utilizing Signed Distance Fields (SDF), the model effectively addresses issues such as occlusions, object penetration, and floating objects, ensuring that the generated scene accurately reflects real-world physical interactions. CAST can be leveraged in robotics, enabling efficient real-to-simulation workflows and providing realistic, scalable simulation environments for robotic systems.

Practitioners frequently aim to infer an unobserved population trajectory using sample snapshots at multiple time points. For instance, in single-cell sequencing, scientists would like to learn how gene expression evolves over time. But sequencing any cell destroys that cell. So we cannot access any cell's full trajectory, but we can access snapshot samples from many cells. Stochastic differential equations are commonly used to analyze systems with full individual-trajectory access; since here we have only sample snapshots, these methods are inapplicable. The deep learning community has recently explored using Schr\"odinger bridges (SBs) and their extensions to estimate these dynamics. However, these methods either (1) interpolate between just two time points or (2) require a single fixed reference dynamic within the SB, which is often just set to be Brownian motion. But learning piecewise from adjacent time points can fail to capture long-term dependencies. And practitioners are typically able to specify a model class for the reference dynamic but not the exact values of the parameters within it. So we propose a new method that (1) learns the unobserved trajectories from sample snapshots across multiple time points and (2) requires specification only of a class of reference dynamics, not a single fixed one. In particular, we suggest an iterative projection method inspired by Schr\"odinger bridges; we alternate between learning a piecewise SB on the unobserved trajectories and using the learned SB to refine our best guess for the dynamics within the reference class. We demonstrate the advantages of our method via a well-known simulated parametric model from ecology, simulated and real data from systems biology, and real motion-capture data.

Merging models fine-tuned from a common, extensively pre-trained large model but specialized for different tasks has been demonstrated as a cheap and scalable strategy to construct a multi-task model that performs well across diverse tasks. Recent research, exemplified by task arithmetic, highlights that this multi-task model can be derived through arithmetic operations on task vectors. Nevertheless, current merging techniques frequently resolve potential conflicts among parameters from task-specific models by evaluating individual attributes, such as the parameters' magnitude or sign, overlooking their collective impact on the overall functionality of the model. In this work, we propose the CONtinuous relaxation of disCRETE (Concrete) subspace learning method to identify a common low-dimensional subspace and utilize its shared information to track the interference problem without sacrificing much performance. Specifically, we model the problem as a bi-level optimization problem and introduce a meta-learning framework to find the Concrete subspace mask through gradient-based techniques. At the upper level, we focus on learning a shared Concrete mask to identify the subspace, while at the inner level, model merging is performed to maximize the performance of the merged model. We conduct extensive experiments on both vision domain and language domain, and the results demonstrate the effectiveness of our method. The code is available at https://github.com/tanganke/subspace_fusion

A mechanistic understanding of how MLPs do computation in deep neural networks remains elusive. Current interpretability work can extract features from hidden activations over an input dataset but generally cannot explain how MLP weights construct features. One challenge is that element-wise nonlinearities introduce higher-order interactions and make it difficult to trace computations through the MLP layer. In this paper, we analyze bilinear MLPs, a type of Gated Linear Unit (GLU) without any element-wise nonlinearity that nevertheless achieves competitive performance. Bilinear MLPs can be fully expressed in terms of linear operations using a third-order tensor, allowing flexible analysis of the weights. Analyzing the spectra of bilinear MLP weights using eigendecomposition reveals interpretable low-rank structure across toy tasks, image classification, and language modeling. We use this understanding to craft adversarial examples, uncover overfitting, and identify small language model circuits directly from the weights alone. Our results demonstrate that bilinear layers serve as an interpretable drop-in replacement for current activation functions and that weight-based interpretability is viable for understanding deep-learning models.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

A recent trend among generalizable novel view synthesis methods is to learn a rendering operator acting over single camera rays. This approach is promising because it removes the need for explicit volumetric rendering, but it effectively treats target images as collections of independent pixels. Here, we propose to learn a global rendering operator acting over all camera rays jointly. We show that the right representation to enable such rendering is a 5-dimensional plane sweep volume consisting of the projection of the input images on a set of planes facing the target camera. Based on this understanding, we introduce our Convolutional Global Latent Renderer (ConvGLR), an efficient convolutional architecture that performs the rendering operation globally in a low-resolution latent space. Experiments on various datasets under sparse and generalizable setups show that our approach consistently outperforms existing methods by significant margins.

We consider three monads on Top, the category of topological spaces, which formalize topological aspects of probability and possibility in categorical terms. The first one is the Hoare hyperspace monad H, which assigns to every space its space of closed subsets equipped with the lower Vietoris topology. The second is the monad V of continuous valuations, also known as the extended probabilistic powerdomain. We construct both monads in a unified way in terms of double dualization. This reveals a close analogy between them, and allows us to prove that the operation of taking the support of a continuous valuation is a morphism of monads from V to H. In particular, this implies that every H-algebra (topological complete semilattice) is also a V-algebra. Third, we show that V can be restricted to a submonad of tau-smooth probability measures on Top. By composing these two morphisms of monads, we obtain that taking the support of a tau-smooth probability measure is also a morphism of monads.

Machine learning and quantum computing are two technologies each with the potential for altering how computation is performed to address previously untenable problems. Kernel methods for machine learning are ubiquitous for pattern recognition, with support vector machines (SVMs) being the most well-known method for classification problems. However, there are limitations to the successful solution to such problems when the feature space becomes large, and the kernel functions become computationally expensive to estimate. A core element to computational speed-ups afforded by quantum algorithms is the exploitation of an exponentially large quantum state space through controllable entanglement and interference. Here, we propose and experimentally implement two novel methods on a superconducting processor. Both methods represent the feature space of a classification problem by a quantum state, taking advantage of the large dimensionality of quantum Hilbert space to obtain an enhanced solution. One method, the quantum variational classifier builds on [1,2] and operates through using a variational quantum circuit to classify a training set in direct analogy to conventional SVMs. In the second, a quantum kernel estimator, we estimate the kernel function and optimize the classifier directly. The two methods present a new class of tools for exploring the applications of noisy intermediate scale quantum computers [3] to machine learning.

Many learning algorithms have invariances: when their training data is transformed in certain ways, the function they learn transforms in a predictable manner. Here we formalize this notion using concepts from the mathematical field of category theory. The invariances that a supervised learning algorithm possesses are formalized by categories of predictor and target spaces, whose morphisms represent the algorithm's invariances, and an index category whose morphisms represent permutations of the training examples. An invariant learning algorithm is a natural transformation between two functors from the product of these categories to the category of sets, representing training datasets and learned functions respectively. We illustrate the framework by characterizing and contrasting the invariances of linear regression and ridge regression.

Reconstructing interacting hands from a single RGB image is a very challenging task. On the one hand, severe mutual occlusion and similar local appearance between two hands confuse the extraction of visual features, resulting in the misalignment of estimated hand meshes and the image. On the other hand, there are complex spatial relationship between interacting hands, which significantly increases the solution space of hand poses and increases the difficulty of network learning. In this paper, we propose a decoupled iterative refinement framework to achieve pixel-alignment hand reconstruction while efficiently modeling the spatial relationship between hands. Specifically, we define two feature spaces with different characteristics, namely 2D visual feature space and 3D joint feature space. First, we obtain joint-wise features from the visual feature map and utilize a graph convolution network and a transformer to perform intra- and inter-hand information interaction in the 3D joint feature space, respectively. Then, we project the joint features with global information back into the 2D visual feature space in an obfuscation-free manner and utilize the 2D convolution for pixel-wise enhancement. By performing multiple alternate enhancements in the two feature spaces, our method can achieve an accurate and robust reconstruction of interacting hands. Our method outperforms all existing two-hand reconstruction methods by a large margin on the InterHand2.6M dataset.

Transformers can learn to perform numerical computations from examples only. I study nine problems of linear algebra, from basic matrix operations to eigenvalue decomposition and inversion, and introduce and discuss four encoding schemes to represent real numbers. On all problems, transformers trained on sets of random matrices achieve high accuracies (over 90%). The models are robust to noise, and can generalize out of their training distribution. In particular, models trained to predict Laplace-distributed eigenvalues generalize to different classes of matrices: Wigner matrices or matrices with positive eigenvalues. The reverse is not true.

Vector Symbolic Architectures (VSAs) have emerged as a novel framework for enabling interpretable machine learning algorithms equipped with the ability to reason and explain their decision processes. The basic idea is to represent discrete information through high dimensional random vectors. Complex data structures can be built up with operations over vectors such as the "binding" operation involving element-wise vector multiplication, which associates data together. The reverse task of decomposing the associated elements is a combinatorially hard task, with an exponentially large search space. The main algorithm for performing this search is the resonator network, inspired by Hopfield network-based memory search operations. In this work, we introduce a new variant of the resonator network, based on self-attention based update rules in the iterative search problem. This update rule, based on the Hopfield network with log-sum-exp energy function and norm-bounded states, is shown to substantially improve the performance and rate of convergence. As a result, our algorithm enables a larger capacity for associative memory, enabling applications in many tasks like perception based pattern recognition, scene decomposition, and object reasoning. We substantiate our algorithm with a thorough evaluation and comparisons to baselines.