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Authors:Xuan Zhang, Jacob Helwig, Yuchao Lin, Yaochen Xie, Cong Fu, Stephan Wojtowytsch, Shuiwang Ji

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Abstract: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).

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Abstract: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.

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Abstract: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 $O(1/(t\phi(t))$ for any function $\phi$ which satisfies $\lim_{t\to\infty}\phi(t) = \infty$, 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.

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Abstract: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).

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Abstract:We present a novel momentum-based first order optimization method (AGNES) which provably achieves acceleration for convex minimization, even if the stochastic noise in the gradient estimates is many orders of magnitude larger than the gradient itself. Here we model the noise as having a variance which is proportional to the magnitude of the underlying gradient. We argue, based upon empirical evidence, that this is appropriate for mini-batch gradients in overparameterized deep learning. Furthermore, we demonstrate that the method achieves competitive performance in the training of CNNs on MNIST and CIFAR-10.

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Authors:Stephan Wojtowytsch

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Abstract: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.

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Abstract: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.

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Authors:Stephan Wojtowytsch

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Abstract: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.

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Authors:Stephan Wojtowytsch

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Abstract: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.

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Abstract: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 tetrahedron 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).

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