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The monotone variational inequality is a central problem in mathematical programming that unifies and generalizes many important settings such as smooth convex optimization, two-player zero-sum games, convex-concave saddle point problems, etc. The extragradient method by Korpelevich [1976] is one of the most popular methods for solving monotone variational inequalities. Despite its long history and intensive attention from the optimization and machine learning community, the following major problem remains open. What is the last-iterate convergence rate of the extragradient method for monotone and Lipschitz variational inequalities with constraints? We resolve this open problem by showing a tight $O\left(\frac{1}{\sqrt{T}}\right)$ last-iterate convergence rate for arbitrary convex feasible sets, which matches the lower bound by Golowich et al. [2020]. Our rate is measured in terms of the standard gap function. The technical core of our result is the monotonicity of a new performance measure -- the tangent residual, which can be viewed as an adaptation of the norm of the operator that takes the local constraints into account. To establish the monotonicity, we develop a new approach that combines the power of the sum-of-squares programming with the low dimensionality of the update rule of the extragradient method. We believe our approach has many additional applications in the analysis of iterative methods.

Recently, Graph Neural Networks (GNNs) have been applied for scheduling jobs over clusters, achieving better performance than hand-crafted heuristics. Despite their impressive performance, concerns remain over whether these GNN-based job schedulers meet users' expectations about other important properties, such as strategy-proofness, sharing incentive, and stability. In this work, we consider formal verification of GNN-based job schedulers. We address several domain-specific challenges such as networks that are deeper and specifications that are richer than those encountered when verifying image and NLP classifiers. We develop vegas, the first general framework for verifying both single-step and multi-step properties of these schedulers based on carefully designed algorithms that combine abstractions, refinements, solvers, and proof transfer. Our experimental results show that vegas achieves significant speed-up when verifying important properties of a state-of-the-art GNN-based scheduler compared to previous methods.

Feature propagation in Deep Neural Networks (DNNs) can be associated to nonlinear discrete dynamical systems. The novelty, in this paper, lies in letting the discretization parameter (time step-size) vary from layer to layer, which needs to be learned, in an optimization framework. The proposed framework can be applied to any of the existing networks such as ResNet, DenseNet or Fractional-DNN. This framework is shown to help overcome the vanishing and exploding gradient issues. Stability of some of the existing continuous DNNs such as Fractional-DNN is also studied. The proposed approach is applied to an ill-posed 3D-Maxwell's equation.

Momentum methods, including heavy-ball~(HB) and Nesterov's accelerated gradient~(NAG), are widely used in training neural networks for their fast convergence. However, there is a lack of theoretical guarantees for their convergence and acceleration since the optimization landscape of the neural network is non-convex. Nowadays, some works make progress towards understanding the convergence of momentum methods in an over-parameterized regime, where the number of the parameters exceeds that of the training instances. Nonetheless, current results mainly focus on the two-layer neural network, which are far from explaining the remarkable success of the momentum methods in training deep neural networks. Motivated by this, we investigate the convergence of NAG with constant learning rate and momentum parameter in training two architectures of deep linear networks: deep fully-connected linear neural networks and deep linear ResNets. Based on the over-parameterization regime, we first analyze the residual dynamics induced by the training trajectory of NAG for a deep fully-connected linear neural network under the random Gaussian initialization. Our results show that NAG can converge to the global minimum at a $(1 - \mathcal{O}(1/\sqrt{\kappa}))^t$ rate, where $t$ is the iteration number and $\kappa > 1$ is a constant depending on the condition number of the feature matrix. Compared to the $(1 - \mathcal{O}(1/{\kappa}))^t$ rate of GD, NAG achieves an acceleration over GD. To the best of our knowledge, this is the first theoretical guarantee for the convergence of NAG to the global minimum in training deep neural networks. Furthermore, we extend our analysis to deep linear ResNets and derive a similar convergence result.

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in practice. This article summarizes a selection of the emerging theoretical results on approximation and learning properties of widely used message passing GNNs and higher-order GNNs, focusing on representation, generalization and extrapolation. Along the way, it summarizes mathematical connections.

Momentum methods, such as heavy ball method~(HB) and Nesterov's accelerated gradient method~(NAG), have been widely used in training neural networks by incorporating the history of gradients into the current updating process. In practice, they often provide improved performance over (stochastic) gradient descent~(GD) with faster convergence. Despite these empirical successes, theoretical understandings of their accelerated convergence rates are still lacking. Recently, some attempts have been made by analyzing the trajectories of gradient-based methods in an over-parameterized regime, where the number of the parameters is significantly larger than the number of the training instances. However, the majority of existing theoretical work is mainly concerned with GD and the established convergence result of NAG is inferior to HB and GD, which fails to explain the practical success of NAG. In this paper, we take a step towards closing this gap by analyzing NAG in training a randomly initialized over-parameterized two-layer fully connected neural network with ReLU activation. Despite the fact that the objective function is non-convex and non-smooth, we show that NAG converges to a global minimum at a non-asymptotic linear rate $(1-\Theta(1/\sqrt{\kappa}))^t$, where $\kappa > 1$ is the condition number of a gram matrix and $t$ is the number of the iterations. Compared to the convergence rate $(1-\Theta(1/{\kappa}))^t$ of GD, our result provides theoretical guarantees for the acceleration of NAG in neural network training. Furthermore, our findings suggest that NAG and HB have similar convergence rate. Finally, we conduct extensive experiments on six benchmark datasets to validate the correctness of our theoretical results.

We recall some of the history of the information-theoretic approach to deriving core results in probability theory and indicate parts of the recent resurgence of interest in this area with current progress along several interesting directions. Then we give a new information-theoretic proof of a finite version of de Finetti's classical representation theorem for finite-valued random variables. We derive an upper bound on the relative entropy between the distribution of the first $k$ in a sequence of $n$ exchangeable random variables, and an appropriate mixture over product distributions. The mixing measure is characterised as the law of the empirical measure of the original sequence, and de Finetti's result is recovered as a corollary. The proof is nicely motivated by the Gibbs conditioning principle in connection with statistical mechanics, and it follows along an appealing sequence of steps. The technical estimates required for these steps are obtained via the use of a collection of combinatorial tools known within information theory as `the method of types.'

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Since deep neural networks were developed, they have made huge contributions to everyday lives. Machine learning provides more rational advice than humans are capable of in almost every aspect of daily life. However, despite this achievement, the design and training of neural networks are still challenging and unpredictable procedures. To lower the technical thresholds for common users, automated hyper-parameter optimization (HPO) has become a popular topic in both academic and industrial areas. This paper provides a review of the most essential topics on HPO. The first section introduces the key hyper-parameters related to model training and structure, and discusses their importance and methods to define the value range. Then, the research focuses on major optimization algorithms and their applicability, covering their efficiency and accuracy especially for deep learning networks. This study next reviews major services and toolkits for HPO, comparing their support for state-of-the-art searching algorithms, feasibility with major deep learning frameworks, and extensibility for new modules designed by users. The paper concludes with problems that exist when HPO is applied to deep learning, a comparison between optimization algorithms, and prominent approaches for model evaluation with limited computational resources.

When and why can a neural network be successfully trained? This article provides an overview of optimization algorithms and theory for training neural networks. First, we discuss the issue of gradient explosion/vanishing and the more general issue of undesirable spectrum, and then discuss practical solutions including careful initialization and normalization methods. Second, we review generic optimization methods used in training neural networks, such as SGD, adaptive gradient methods and distributed methods, and theoretical results for these algorithms. Third, we review existing research on the global issues of neural network training, including results on bad local minima, mode connectivity, lottery ticket hypothesis and infinite-width analysis.