Convergence Analysis of Probability Flow ODE for Score-based Generative Models

Score-based generative models have emerged as a powerful approach for sampling high-dimensional probability distributions. Despite their effectiveness, their theoretical underpinnings remain relatively underdeveloped. In this work, we study the convergence properties of deterministic samplers based on probability flow ODEs from both theoretical and numerical perspectives. Assuming access to $L^2$-accurate estimates of the score function, we prove the total variation between the target and the generated data distributions can be bounded above by $\mathcal{O}(d\sqrt{\delta})$ in the continuous time level, where $d$ denotes the data dimension and $\delta$ represents the $L^2$-score matching error. For practical implementations using a $p$-th order Runge-Kutta integrator with step size $h$, we establish error bounds of $\mathcal{O}(d(\sqrt{\delta} + (dh)^p))$ at the discrete level. Finally, we present numerical studies on problems up to $128$ dimensions to verify our theory, which indicate a better score matching error and dimension dependence.

Sampling via Gradient Flows in the Space of Probability Measures

Sampling a target probability distribution with an unknown normalization constant is a fundamental challenge in computational science and engineering. Recent work shows that algorithms derived by considering gradient flows in the space of probability measures open up new avenues for algorithm development. This paper makes three contributions to this sampling approach by scrutinizing the design components of such gradient flows. Any instantiation of a gradient flow for sampling needs an energy functional and a metric to determine the flow, as well as numerical approximations of the flow to derive algorithms. Our first contribution is to show that the Kullback-Leibler divergence, as an energy functional, has the unique property (among all f-divergences) that gradient flows resulting from it do not depend on the normalization constant of the target distribution. Our second contribution is to study the choice of metric from the perspective of invariance. The Fisher-Rao metric is known as the unique choice (up to scaling) that is diffeomorphism invariant. As a computationally tractable alternative, we introduce a relaxed, affine invariance property for the metrics and gradient flows. In particular, we construct various affine invariant Wasserstein and Stein gradient flows. Affine invariant gradient flows are shown to behave more favorably than their non-affine-invariant counterparts when sampling highly anisotropic distributions, in theory and by using particle methods. Our third contribution is to study, and develop efficient algorithms based on Gaussian approximations of the gradient flows; this leads to an alternative to particle methods. We establish connections between various Gaussian approximate gradient flows, discuss their relation to gradient methods arising from parametric variational inference, and study their convergence properties both theoretically and numerically.

High-dimensional SGD aligns with emerging outlier eigenspaces

We rigorously study the joint evolution of training dynamics via stochastic gradient descent (SGD) and the spectra of empirical Hessian and gradient matrices. We prove that in two canonical classification tasks for multi-class high-dimensional mixtures and either 1 or 2-layer neural networks, the SGD trajectory rapidly aligns with emerging low-rank outlier eigenspaces of the Hessian and gradient matrices. Moreover, in multi-layer settings this alignment occurs per layer, with the final layer's outlier eigenspace evolving over the course of training, and exhibiting rank deficiency when the SGD converges to sub-optimal classifiers. This establishes some of the rich predictions that have arisen from extensive numerical studies in the last decade about the spectra of Hessian and information matrices over the course of training in overparametrized networks.

How Does Information Bottleneck Help Deep Learning?

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

Gradient Flows for Sampling: Mean-Field Models, Gaussian Approximations and Affine Invariance

Sampling a probability distribution with an unknown normalization constant is a fundamental problem in computational science and engineering. This task may be cast as an optimization problem over all probability measures, and an initial distribution can be evolved to the desired minimizer dynamically via gradient flows. Mean-field models, whose law is governed by the gradient flow in the space of probability measures, may also be identified; particle approximations of these mean-field models form the basis of algorithms. The gradient flow approach is also the basis of algorithms for variational inference, in which the optimization is performed over a parameterized family of probability distributions such as Gaussians, and the underlying gradient flow is restricted to the parameterized family. By choosing different energy functionals and metrics for the gradient flow, different algorithms with different convergence properties arise. In this paper, we concentrate on the Kullback-Leibler divergence after showing that, up to scaling, it has the unique property that the gradient flows resulting from this choice of energy do not depend on the normalization constant. For the metrics, we focus on variants of the Fisher-Rao, Wasserstein, and Stein metrics; we introduce the affine invariance property for gradient flows, and their corresponding mean-field models, determine whether a given metric leads to affine invariance, and modify it to make it affine invariant if it does not. We study the resulting gradient flows in both probability density space and Gaussian space. The flow in the Gaussian space may be understood as a Gaussian approximation of the flow. We demonstrate that the Gaussian approximation based on the metric and through moment closure coincide, establish connections between them, and study their long-time convergence properties showing the advantages of affine invariance.

PatchGT: Transformer over Non-trainable Clusters for Learning Graph Representations

Recently the Transformer structure has shown good performances in graph learning tasks. However, these Transformer models directly work on graph nodes and may have difficulties learning high-level information. Inspired by the vision transformer, which applies to image patches, we propose a new Transformer-based graph neural network: Patch Graph Transformer (PatchGT). Unlike previous transformer-based models for learning graph representations, PatchGT learns from non-trainable graph patches, not from nodes directly. It can help save computation and improve the model performance. The key idea is to segment a graph into patches based on spectral clustering without any trainable parameters, with which the model can first use GNN layers to learn patch-level representations and then use Transformer to obtain graph-level representations. The architecture leverages the spectral information of graphs and combines the strengths of GNNs and Transformers. Further, we show the limitations of previous hierarchical trainable clusters theoretically and empirically. We also prove the proposed non-trainable spectral clustering method is permutation invariant and can help address the information bottlenecks in the graph. PatchGT achieves higher expressiveness than 1-WL-type GNNs, and the empirical study shows that PatchGT achieves competitive performances on benchmark datasets and provides interpretability to its predictions. The implementation of our algorithm is released at our Github repo: https://github.com/tufts-ml/PatchGT.

Robustness Implies Generalization via Data-Dependent Generalization Bounds

This paper proves that robustness implies generalization via data-dependent generalization bounds. As a result, robustness and generalization are shown to be connected closely in a data-dependent manner. Our bounds improve previous bounds in two directions, to solve an open problem that has seen little development since 2010. The first is to reduce the dependence on the covering number. The second is to remove the dependence on the hypothesis space. We present several examples, including ones for lasso and deep learning, in which our bounds are provably preferable. The experiments on real-world data and theoretical models demonstrate near-exponential improvements in various situations. To achieve these improvements, we do not require additional assumptions on the unknown distribution; instead, we only incorporate an observable and computable property of the training samples. A key technical innovation is an improved concentration bound for multinomial random variables that is of independent interest beyond robustness and generalization.

Long Random Matrices and Tensor Unfolding

In this paper, we consider the singular values and singular vectors of low rank perturbations of large rectangular random matrices, in the regime the matrix is "long": we allow the number of rows (columns) to grow polynomially in the number of columns (rows). We prove there exists a critical signal-to-noise ratio (depending on the dimensions of the matrix), and the extreme singular values and singular vectors exhibit a BBP type phase transition. As a main application, we investigate the tensor unfolding algorithm for the asymmetric rank-one spiked tensor model, and obtain an exact threshold, which is independent of the procedure of tensor unfolding. If the signal-to-noise ratio is above the threshold, tensor unfolding detects the signals; otherwise, it fails to capture the signals.

Towards Understanding the Dynamics of the First-Order Adversaries

An acknowledged weakness of neural networks is their vulnerability to adversarial perturbations to the inputs. To improve the robustness of these models, one of the most popular defense mechanisms is to alternatively maximize the loss over the constrained perturbations (or called adversaries) on the inputs using projected gradient ascent and minimize over weights. In this paper, we analyze the dynamics of the maximization step towards understanding the experimentally observed effectiveness of this defense mechanism. Specifically, we investigate the non-concave landscape of the adversaries for a two-layer neural network with a quadratic loss. Our main result proves that projected gradient ascent finds a local maximum of this non-concave problem in a polynomial number of iterations with high probability. To our knowledge, this is the first work that provides a convergence analysis of the first-order adversaries. Moreover, our analysis demonstrates that, in the initial phase of adversarial training, the scale of the inputs matters in the sense that a smaller input scale leads to faster convergence of adversarial training and a "more regular" landscape. Finally, we show that these theoretical findings are in excellent agreement with a series of experiments.