Stephan Wojtowytsch

Jacob Helwig, Xuan Zhang, Cong Fu et al.

We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting $G$-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Kanan Gupta, Jonathan W. Siegel, Stephan Wojtowytsch

We present a generalization of Nesterov's accelerated gradient descent algorithm. Our algorithm (AGNES) provably achieves acceleration for smooth convex and strongly convex minimization tasks with noisy gradient estimates if the noise intensity is proportional to the magnitude of the gradient at every point. Nesterov's method converges at an accelerated rate if the constant of proportionality is below 1, while AGNES accommodates any signal-to-noise ratio. The noise model is motivated by applications in overparametrized machine learning. AGNES requires only two parameters in convex and three in strongly convex minimization tasks, improving on existing methods. We further provide clear geometric interpretations and heuristics for the choice of parameters.

Patrick Dondl, Stephan Wojtowytsch

We describe the implementation of a topological constraint in finite element simulations of phase field models which ensures path-connectedness of preimages of intervals in the phase field variable. Two main applications of our method are presented. First, a discrete steepest decent of a phase field version of a bending energy with spontaneous curvature and additional surface area penalty is shown, which leads to disconnected surfaces without our topological constraint but connected surfaces with the constraint. The second application is the segmentation of an image into a connected component and its exterior. Numerically, our constraint is treated using a suitable geodesic distance function which is computed using Dijkstra's algorithm.

Josiah Park, Stephan Wojtowytsch

In this article, we prove approximation theorems in classes of deep and shallow neural networks with analytic activation functions by elementary arguments. We prove for both real and complex networks with non-polynomial activation that the closure of the class of neural networks coincides with the closure of the space of polynomials. The closure can further be characterized by the Stone-Weierstrass theorem (in the real case) and Mergelyan's theorem (in the complex case). In the real case, we further prove approximation results for networks with higher-dimensional harmonic activation and orthogonally projected linear maps. We further show that fully connected and residual networks of large depth with polynomial activation functions can approximate any polynomial under certain width requirements. All proofs are entirely elementary.

Stephan Wojtowytsch

In this note, we study how neural networks with a single hidden layer and ReLU activation interpolate data drawn from a radially symmetric distribution with target labels 1 at the origin and 0 outside the unit ball, if no labels are known inside the unit ball. With weight decay regularization and in the infinite neuron, infinite data limit, we prove that a unique radially symmetric minimizer exists, whose weight decay regularizer and Lipschitz constant grow as $d$ and $\sqrt{d}$ respectively. We furthermore show that the weight decay regularizer grows exponentially in $d$ if the label $1$ is imposed on a ball of radius $\varepsilon$ rather than just at the origin. By comparison, a neural networks with two hidden layers can approximate the target function without encountering the curse of dimensionality.

Xuan Zhang, Jacob Helwig, Yuchao Lin et al.

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).

Jiyoung Park, Ian Pelakh, Stephan Wojtowytsch

We investigate how shallow ReLU networks interpolate between known regions. Our analysis shows that empirical risk minimizers converge to a minimum norm interpolant as the number of data points and parameters tends to infinity when a weight decay regularizer is penalized with a coefficient which vanishes at a precise rate as the network width and the number of data points grow. With and without explicit regularization, we numerically study the implicit bias of common optimization algorithms towards known minimum norm interpolants.

Jonathan W. Siegel, Stephan Wojtowytsch

We consider gradient flow/gradient descent and heavy ball/accelerated gradient descent optimization for convex objective functions. In the gradient flow case, we prove the following: 1. If $f$ does not have a minimizer, the convergence $f(x_t)\to \inf f$ can be arbitrarily slow. 2. If $f$ does have a minimizer, the excess energy $f(x_t) - \inf f$ is integrable/summable in time. In particular, $f(x_t) - \inf f = o(1/t)$ as $t\to\infty$. 3. In Hilbert spaces, this is optimal: $f(x_t) - \inf f$ can decay to $0$ as slowly as any given function which is monotone decreasing and integrable at $\infty$, even for a fixed quadratic objective. 4. In finite dimension (or more generally, for all gradient flow curves of finite length), this is not optimal: We prove that there are convex monotone decreasing integrable functions $g(t)$ which decrease to zero slower than $f(x_t)-\inf f$ for the gradient flow of any convex function on $\mathbb R^d$. For instance, we show that any gradient flow $x_t$ of a convex function $f$ in finite dimension satisfies $\liminf_{t\to\infty} \big(t\cdot \log^2(t)\cdot \big\{f(x_t) -\inf f\big\}\big)=0$. This improves on the commonly reported $O(1/t)$ rate and provides a sharp characterization of the energy decay law. We also note that it is impossible to establish a rate $O(1/(tφ(t))$ for any function $φ$ which satisfies $\lim_{t\to\infty}φ(t) = \infty$, even asymptotically. Similar results are obtained in related settings for (1) discrete time gradient descent, (2) stochastic gradient descent with multiplicative noise and (3) the heavy ball ODE. In the case of stochastic gradient descent, the summability of $\mathbb E[f(x_n) - \inf f]$ is used to prove that $f(x_n)\to \inf f$ almost surely - an improvement on the convergence almost surely up to a subsequence which follows from the $O(1/n)$ decay estimate.

Stephan Wojtowytsch

The representation of functions by artificial neural networks depends on a large number of parameters in a non-linear fashion. Suitable parameters of these are found by minimizing a 'loss functional', typically by stochastic gradient descent (SGD) or an advanced SGD-based algorithm. In a continuous time model for SGD with noise that follows the 'machine learning scaling', we show that in a certain noise regime, the optimization algorithm prefers 'flat' minima of the objective function in a sense which is different from the flat minimum selection of continuous time SGD with homogeneous noise.

Stephan Wojtowytsch

Stochastic gradient descent (SGD) is one of the most popular algorithms in modern machine learning. The noise encountered in these applications is different from that in many theoretical analyses of stochastic gradient algorithms. In this article, we discuss some of the common properties of energy landscapes and stochastic noise encountered in machine learning problems, and how they affect SGD-based optimization. In particular, we show that the learning rate in SGD with machine learning noise can be chosen to be small, but uniformly positive for all times if the energy landscape resembles that of overparametrized deep learning problems. If the objective function satisfies a Lojasiewicz inequality, SGD converges to the global minimum exponentially fast, and even for functions which may have local minima, we establish almost sure convergence to the global minimum at an exponential rate from any finite energy initialization. The assumptions that we make in this result concern the behavior where the objective function is either small or large and the nature of the gradient noise, but the energy landscape is fairly unconstrained on the domain where the objective function takes values in an intermediate regime.

Weinan E, Stephan Wojtowytsch

A recent numerical study observed that neural network classifiers enjoy a large degree of symmetry in the penultimate layer. Namely, if $h(x) = Af(x) +b$ where $A$ is a linear map and $f$ is the output of the penultimate layer of the network (after activation), then all data points $x_{i, 1}, \dots, x_{i, N_i}$ in a class $C_i$ are mapped to a single point $y_i$ by $f$ and the points $y_i$ are located at the vertices of a regular $k-1$-dimensional standard simplex in a high-dimensional Euclidean space. We explain this observation analytically in toy models for highly expressive deep neural networks. In complementary examples, we demonstrate rigorously that even the final output of the classifier $h$ is not uniform over data samples from a class $C_i$ if $h$ is a shallow network (or if the deeper layers do not bring the data samples into a convenient geometric configuration).

Weinan E, Stephan Wojtowytsch

We use explicit representation formulas to show that solutions to certain partial differential equations lie in Barron spaces or multilayer spaces if the PDE data lie in such function spaces. Consequently, these solutions can be represented efficiently using artificial neural networks, even in high dimension. Conversely, we present examples in which the solution fails to lie in the function space associated to a neural network under consideration.

Weinan E, Stephan Wojtowytsch

We consider binary and multi-class classification problems using hypothesis classes of neural networks. For a given hypothesis class, we use Rademacher complexity estimates and direct approximation theorems to obtain a priori error estimates for regularized loss functionals.

Weinan E, Chao Ma, Stephan Wojtowytsch et al.

The purpose of this article is to review the achievements made in the last few years towards the understanding of the reasons behind the success and subtleties of neural network-based machine learning. In the tradition of good old applied mathematics, we will not only give attention to rigorous mathematical results, but also the insight we have gained from careful numerical experiments as well as the analysis of simplified models. Along the way, we also list the open problems which we believe to be the most important topics for further study. This is not a complete overview over this quickly moving field, but we hope to provide a perspective which may be helpful especially to new researchers in the area.

Weinan E, Stephan Wojtowytsch

We develop Banach spaces for ReLU neural networks of finite depth $L$ and infinite width. The spaces contain all finite fully connected $L$-layer networks and their $L^2$-limiting objects under bounds on the natural path-norm. Under this norm, the unit ball in the space for $L$-layer networks has low Rademacher complexity and thus favorable generalization properties. Functions in these spaces can be approximated by multi-layer neural networks with dimension-independent convergence rates. The key to this work is a new way of representing functions in some form of expectations, motivated by multi-layer neural networks. This representation allows us to define a new class of continuous models for machine learning. We show that the gradient flow defined this way is the natural continuous analog of the gradient descent dynamics for the associated multi-layer neural networks. We show that the path-norm increases at most polynomially under this continuous gradient flow dynamics.

Weinan E, Stephan Wojtowytsch

We study the natural function space for infinitely wide two-layer neural networks with ReLU activation (Barron space) and establish different representation formulae. In two cases, we describe the space explicitly up to isomorphism. Using a convenient representation, we study the pointwise properties of two-layer networks and show that functions whose singular set is fractal or curved (for example distance functions from smooth submanifolds) cannot be represented by infinitely wide two-layer networks with finite path-norm. We use this structure theorem to show that the only $C^1$-diffeomorphisms which Barron space are affine. Furthermore, we show that every Barron function can be decomposed as the sum of a bounded and a positively one-homogeneous function and that there exist Barron functions which decay rapidly at infinity and are globally Lebesgue-integrable. This result suggests that two-layer neural networks may be able to approximate a greater variety of functions than commonly believed.

Stephan Wojtowytsch

We describe a necessary and sufficient condition for the convergence to minimum Bayes risk when training two-layer ReLU-networks by gradient descent in the mean field regime with omni-directional initial parameter distribution. This article extends recent results of Chizat and Bach to ReLU-activated networks and to the situation in which there are no parameters which exactly achieve MBR. The condition does not depend on the initalization of parameters and concerns only the weak convergence of the realization of the neural network, not its parameter distribution.

Stephan Wojtowytsch, Weinan E

We prove that the gradient descent training of a two-layer neural network on empirical or population risk may not decrease population risk at an order faster than $t^{-4/(d-2)}$ under mean field scaling. Thus gradient descent training for fitting reasonably smooth, but truly high-dimensional data may be subject to the curse of dimensionality. We present numerical evidence that gradient descent training with general Lipschitz target functions becomes slower and slower as the dimension increases, but converges at approximately the same rate in all dimensions when the target function lies in the natural function space for two-layer ReLU networks.

Weinan E, Stephan Wojtowytsch

We establish a scale separation of Kolmogorov width type between subspaces of a given Banach space under the condition that a sequence of linear maps converges much faster on one of the subspaces. The general technique is then applied to show that reproducing kernel Hilbert spaces are poor $L^2$-approximators for the class of two-layer neural networks in high dimension, and that multi-layer networks with small path norm are poor approximators for certain Lipschitz functions, also in the $L^2$-topology.