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Physical systems are usually modeled by differential equations, but solving these differential equations analytically is often intractable. Instead, the differential equations can be solved numerically by discretization in a finite computational domain. The discretized equation is reduced to a large linear system, whose solution is typically found using an iterative solver. We start with an initial guess, x_0, and iterate the algorithm to obtain a sequence of solution vectors, x_m. The iterative algorithm is said to converge to solution $x$ if and only if x_m converges to $x$. Accuracy of the numerical solutions is important, especially in the design of safety critical systems such as airplanes, cars, or nuclear power plants. It is therefore important to formally guarantee that the iterative solvers converge to the "true" solution of the original differential equation. In this paper, we first formalize the necessary and sufficient conditions for iterative convergence in the Coq proof assistant. We then extend this result to two classical iterative methods: Gauss-Seidel iteration and Jacobi iteration. We formalize conditions for the convergence of the Gauss--Seidel classical iterative method, based on positive definiteness of the iterative matrix. We then formally state conditions for convergence of Jacobi iteration and instantiate it with an example to demonstrate convergence of iterative solutions to the direct solution of the linear system. We leverage recent developments of the Coq linear algebra and mathcomp library for our formalization.

Recent works have investigated the sample complexity necessary for fair machine learning. The most advanced of such sample complexity bounds are developed by analyzing multicalibration uniform convergence for a given predictor class. We present a framework which yields multicalibration error uniform convergence bounds by reparametrizing sample complexities for Empirical Risk Minimization (ERM) learning. From this framework, we demonstrate that multicalibration error exhibits dependence on the classifier architecture as well as the underlying data distribution. We perform an experimental evaluation to investigate the behavior of multicalibration error for different families of classifiers. We compare the results of this evaluation to multicalibration error concentration bounds. Our investigation provides additional perspective on both algorithmic fairness and multicalibration error convergence bounds. Given the prevalence of ERM sample complexity bounds, our proposed framework enables machine learning practitioners to easily understand the convergence behavior of multicalibration error for a myriad of classifier architectures.

Learning rate schedules are ubiquitously used to speed up and improve optimisation. Many different policies have been introduced on an empirical basis, and theoretical analyses have been developed for convex settings. However, in many realistic problems the loss-landscape is high-dimensional and non convex -- a case for which results are scarce. In this paper we present a first analytical study of the role of learning rate scheduling in this setting, focusing on Langevin optimization with a learning rate decaying as $\eta(t)=t^{-\beta}$. We begin by considering models where the loss is a Gaussian random function on the $N$-dimensional sphere ($N\rightarrow \infty$), featuring an extensive number of critical points. We find that to speed up optimization without getting stuck in saddles, one must choose a decay rate $\beta<1$, contrary to convex setups where $\beta=1$ is generally optimal. We then add to the problem a signal to be recovered. In this setting, the dynamics decompose into two phases: an \emph{exploration} phase where the dynamics navigates through rough parts of the landscape, followed by a \emph{convergence} phase where the signal is detected and the dynamics enter a convex basin. In this case, it is optimal to keep a large learning rate during the exploration phase to escape the non-convex region as quickly as possible, then use the convex criterion $\beta=1$ to converge rapidly to the solution. Finally, we demonstrate that our conclusions hold in a common regression task involving neural networks.

We propose a projection-free conditional gradient-type algorithm for smooth stochastic multi-level composition optimization, where the objective function is a nested composition of $T$ functions and the constraint set is a closed convex set. Our algorithm assumes access to noisy evaluations of the functions and their gradients, through a stochastic first-order oracle satisfying certain standard unbiasedness and second moment assumptions. We show that the number of calls to the stochastic first-order oracle and the linear-minimization oracle required by the proposed algorithm, to obtain an $\epsilon$-stationary solution, are of order $\mathcal{O}_T(\epsilon^{-2})$ and $\mathcal{O}_T(\epsilon^{-3})$ respectively, where $\mathcal{O}_T$ hides constants in $T$. Notably, the dependence of these complexity bounds on $\epsilon$ and $T$ are separate in the sense that changing one does not impact the dependence of the bounds on the other. Moreover, our algorithm is parameter-free and does not require any (increasing) order of mini-batches to converge unlike the common practice in the analysis of stochastic conditional gradient-type algorithms.

We examine global non-asymptotic convergence properties of policy gradient methods for multi-agent reinforcement learning (RL) problems in Markov potential games (MPG). To learn a Nash equilibrium of an MPG in which the size of state space and/or the number of players can be very large, we propose new independent policy gradient algorithms that are run by all players in tandem. When there is no uncertainty in the gradient evaluation, we show that our algorithm finds an $\epsilon$-Nash equilibrium with $O(1/\epsilon^2)$ iteration complexity which does not explicitly depend on the state space size. When the exact gradient is not available, we establish $O(1/\epsilon^5)$ sample complexity bound in a potentially infinitely large state space for a sample-based algorithm that utilizes function approximation. Moreover, we identify a class of independent policy gradient algorithms that enjoys convergence for both zero-sum Markov games and Markov cooperative games with the players that are oblivious to the types of games being played. Finally, we provide computational experiments to corroborate the merits and the effectiveness of our theoretical developments.

This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.

We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.

Despite their overwhelming capacity to overfit, deep neural networks trained by specific optimization algorithms tend to generalize well to unseen data. Recently, researchers explained it by investigating the implicit regularization effect of optimization algorithms. A remarkable progress is the work (Lyu&Li, 2019), which proves gradient descent (GD) maximizes the margin of homogeneous deep neural networks. Except GD, adaptive algorithms such as AdaGrad, RMSProp and Adam are popular owing to their rapid training process. However, theoretical guarantee for the generalization of adaptive optimization algorithms is still lacking. In this paper, we study the implicit regularization of adaptive optimization algorithms when they are optimizing the logistic loss on homogeneous deep neural networks. We prove that adaptive algorithms that adopt exponential moving average strategy in conditioner (such as Adam and RMSProp) can maximize the margin of the neural network, while AdaGrad that directly sums historical squared gradients in conditioner can not. It indicates superiority on generalization of exponential moving average strategy in the design of the conditioner. Technically, we provide a unified framework to analyze convergent direction of adaptive optimization algorithms by constructing novel adaptive gradient flow and surrogate margin. Our experiments can well support the theoretical findings on convergent direction of adaptive optimization algorithms.

Self-training algorithms, which train a model to fit pseudolabels predicted by another previously-learned model, have been very successful for learning with unlabeled data using neural networks. However, the current theoretical understanding of self-training only applies to linear models. This work provides a unified theoretical analysis of self-training with deep networks for semi-supervised learning, unsupervised domain adaptation, and unsupervised learning. At the core of our analysis is a simple but realistic ``expansion'' assumption, which states that a low-probability subset of the data must expand to a neighborhood with large probability relative to the subset. We also assume that neighborhoods of examples in different classes have minimal overlap. We prove that under these assumptions, the minimizers of population objectives based on self-training and input-consistency regularization will achieve high accuracy with respect to ground-truth labels. By using off-the-shelf generalization bounds, we immediately convert this result to sample complexity guarantees for neural nets that are polynomial in the margin and Lipschitzness. Our results help explain the empirical successes of recently proposed self-training algorithms which use input consistency regularization.

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.