We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate line of learning theoretic research has demonstrated that actually learning shallow, fully-connected (i.e. non-symmetric) networks has exponential complexity in the correlational statistical query (CSQ) model, a framework encompassing gradient descent. In this work, we ask: are known problem symmetries sufficient to alleviate the fundamental hardness of learning neural nets with gradient descent? We answer this question in the negative. In particular, we give lower bounds for shallow graph neural networks, convolutional networks, invariant polynomials, and frame-averaged networks for permutation subgroups, which all scale either superpolynomially or exponentially in the relevant input dimension. Therefore, in spite of the significant inductive bias imparted via symmetry, actually learning the complete classes of functions represented by equivariant neural networks via gradient descent remains hard.

Data with geometric structure is ubiquitous in machine learning often arising from fundamental symmetries in a domain, such as permutation-invariance in graphs and translation-invariance in images. Group-convolutional architectures, which encode symmetries as inductive bias, have shown great success in applications, but can suffer from instabilities as their depth increases and often struggle to learn long range dependencies in data. For instance, graph neural networks experience instability due to the convergence of node representations (over-smoothing), which can occur after only a few iterations of message-passing, reducing their effectiveness in downstream tasks. Here, we propose and study unitary group convolutions, which allow for deeper networks that are more stable during training. The main focus of the paper are graph neural networks, where we show that unitary graph convolutions provably avoid over-smoothing. Our experimental results confirm that unitary graph convolutional networks achieve competitive performance on benchmark datasets compared to state-of-the-art graph neural networks. We complement our analysis of the graph domain with the study of general unitary convolutions and analyze their role in enhancing stability in general group convolutional architectures.

The manifold hypothesis presumes that high-dimensional data lies on or near a low-dimensional manifold. While the utility of encoding geometric structure has been demonstrated empirically, rigorous analysis of its impact on the learnability of neural networks is largely missing. Several recent results have established hardness results for learning feedforward and equivariant neural networks under i.i.d. Gaussian or uniform Boolean data distributions. In this paper, we investigate the hardness of learning under the manifold hypothesis. We ask, which minimal assumptions on the curvature and regularity of the manifold, if any, render the learning problem efficiently learnable. We prove that learning is hard under input manifolds of bounded curvature by extending proofs of hardness in the SQ and cryptographic settings for boolean data inputs to the geometric setting. On the other hand, we show that additional assumptions on the volume of the data manifold alleviate these fundamental limitations and guarantee learnability via a simple interpolation argument. Notable instances of this regime are manifolds which can be reliably reconstructed via manifold learning. Looking forward, we comment on and empirically explore intermediate regimes of manifolds, which have heterogeneous features commonly found in real world data.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. % on the resulting performance in downstream tasks. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in kernel regimes, and highlight several insights for SSL practitioners that arise from our theory.

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Group equivariant convolutional neural networks (G-CNNs) are generalizations of convolutional neural networks (CNNs) which excel in a wide range of technical applications by explicitly encoding symmetries, such as rotations and permutations, in their architectures. Although the success of G-CNNs is driven by their explicit symmetry bias, a recent line of work has proposed that the implicit bias of training algorithms on particular architectures is key to understanding generalization for overparameterized neural nets. In this context, we show that L-layer full-width linear G-CNNs trained via gradient descent for binary classification converge to solutions with low-rank Fourier matrix coefficients, regularized by the 2/L-Schatten matrix norm. Our work strictly generalizes previous analysis on the implicit bias of linear CNNs to linear G-CNNs over all finite groups, including the challenging setting of non-commutative groups (such as permutations), as well as band-limited G-CNNs over infinite groups. We validate our theorems via experiments on a variety of groups, and empirically explore more realistic nonlinear networks, which locally capture similar regularization patterns. Finally, we provide intuitive interpretations of our Fourier space implicit regularization results in real space via uncertainty principles.

In learning with recurrent or very deep feed-forward networks, employing unitary matrices in each layer can be very effective at maintaining long-range stability. However, restricting network parameters to be unitary typically comes at the cost of expensive parameterizations or increased training runtime. We propose instead an efficient method based on rank-$k$ updates -- or their rank-$k$ approximation -- that maintains performance at a nearly optimal training runtime. We introduce two variants of this method, named Direct (projUNN-D) and Tangent (projUNN-T) projected Unitary Neural Networks, that can parameterize full $N$-dimensional unitary or orthogonal matrices with a training runtime scaling as $O(kN^2)$. Our method either projects low-rank gradients onto the closest unitary matrix (projUNN-T) or transports unitary matrices in the direction of the low-rank gradient (projUNN-D). Even in the fastest setting ($k=1$), projUNN is able to train a model's unitary parameters to reach comparable performances against baseline implementations. In recurrent neural network settings, projUNN closely matches or exceeds benchmarked results from prior unitary neural networks. Finally, we preliminarily explore projUNN in training orthogonal convolutional neural networks, which are currently unable to outperform state of the art models but can potentially enhance stability and robustness at large depth.

The reliability of deep learning algorithms is fundamentally challenged by the existence of adversarial examples, which are incorrectly classified inputs that are extremely close to a correctly classified input. We explore the properties of adversarial examples for deep neural networks with random weights and biases, and prove that for any p$\geq$1, the \ell^p distance of any given input from the classification boundary scales as one over the square root of the dimension of the input times the \ell^p norm of the input. The results are based on the recently proved equivalence between Gaussian processes and deep neural networks in the limit of infinite width of the hidden layers, and are validated with experiments on both random deep neural networks and deep neural networks trained on the MNIST and CIFAR10 datasets. The results constitute a fundamental advance in the theoretical understanding of adversarial examples, and open the way to a thorough theoretical characterization of the relation between network architecture and robustness to adversarial perturbations.

We prove that the binary classifiers of bit strings generated by random wide deep neural networks with ReLU activation function are biased towards simple functions. The simplicity is captured by the following two properties. For any given input bit string, the average Hamming distance of the closest input bit string with a different classification is at least sqrt(n / (2π log n)), where n is the length of the string. Moreover, if the bits of the initial string are flipped randomly, the average number of flips required to change the classification grows linearly with n. These results are confirmed by numerical experiments on deep neural networks with two hidden layers, and settle the conjecture stating that random deep neural networks are biased towards simple functions. This conjecture was proposed and numerically explored in [Valle Pérez et al., ICLR 2019] to explain the unreasonably good generalization properties of deep learning algorithms. The probability distribution of the functions generated by random deep neural networks is a good choice for the prior probability distribution in the PAC-Bayesian generalization bounds. Our results constitute a fundamental step forward in the characterization of this distribution, therefore contributing to the understanding of the generalization properties of deep learning algorithms.