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As a second-order method, the Natural Gradient Descent (NGD) has the ability to accelerate training of neural networks. However, due to the prohibitive computational and memory costs of computing and inverting the Fisher Information Matrix (FIM), efficient approximations are necessary to make NGD scalable to Deep Neural Networks (DNNs). Many such approximations have been attempted. The most sophisticated of these is KFAC, which approximates the FIM as a block-diagonal matrix, where each block corresponds to a layer of the neural network. By doing so, KFAC ignores the interactions between different layers. In this work, we investigate the interest of restoring some low-frequency interactions between the layers by means of two-level methods. Inspired from domain decomposition, several two-level corrections to KFAC using different coarse spaces are proposed and assessed. The obtained results show that incorporating the layer interactions in this fashion does not really improve the performance of KFAC. This suggests that it is safe to discard the off-diagonal blocks of the FIM, since the block-diagonal approach is sufficiently robust, accurate and economical in computation time.

A block Markov chain is a Markov chain whose state space can be partitioned into a finite number of clusters such that the transition probabilities only depend on the clusters. Block Markov chains thus serve as a model for Markov chains with communities. This paper establishes limiting laws for the singular value distributions of the empirical transition matrix and empirical frequency matrix associated to a sample path of the block Markov chain whenever the length of the sample path is $\Theta(n^2)$ with $n$ the size of the state space. The proof approach is split into two parts. First, we introduce a class of symmetric random matrices with dependent entries called approximately uncorrelated random matrices with variance profile. We establish their limiting eigenvalue distributions by means of the moment method. Second, we develop a coupling argument to show that this general-purpose result applies to the singular value distributions associated with the block Markov chain.

In supervised learning, the regularization path is sometimes used as a convenient theoretical proxy for the optimization path of gradient descent initialized with zero. In this paper, we study a modification of the regularization path for infinite-width 2-layer ReLU neural networks with non-zero initial distribution of the weights at different scales. By exploiting a link with unbalanced optimal transport theory, we show that, despite the non-convexity of the 2-layer network training, this problem admits an infinite dimensional convex counterpart. We formulate the corresponding functional optimization problem and investigate its main properties. In particular, we show that as the scale of the initialization ranges between $0$ and $+\infty$, the associated path interpolates continuously between the so-called kernel and rich regimes. The numerical experiments confirm that, in our setting, the scaling path and the final states of the optimization path behave similarly even beyond these extreme points.

Balanced hypergraph partitioning is an NP-hard problem with many applications, e.g., optimizing communication in distributed data placement problems. The goal is to place all nodes across $k$ different blocks of bounded size, such that hyperedges span as few parts as possible. This problem is well-studied in sequential and distributed settings, but not in shared-memory. We close this gap by devising efficient and scalable shared-memory algorithms for all components employed in the best sequential solvers without compromises with regards to solution quality. This work presents the scalable and high-quality hypergraph partitioning framework Mt-KaHyPar. Its most important components are parallel improvement algorithms based on the FM algorithm and maximum flows, as well as a parallel clustering algorithm for coarsening - which are used in a multilevel scheme with $\log(n)$ levels. As additional components, we parallelize the $n$-level partitioning scheme, devise a deterministic version of our algorithm, and present optimizations for plain graphs. We evaluate our solver on more than 800 graphs and hypergraphs, and compare it with 25 different algorithms from the literature. Our fastest configuration outperforms almost all existing hypergraph partitioners with regards to both solution quality and running time. Our highest-quality configuration achieves the same solution quality as the best sequential partitioner KaHyPar, while being an order of magnitude faster with ten threads. Thus, two of our configurations occupy all fronts of the Pareto curve for hypergraph partitioning. Furthermore, our solvers exhibit good speedups, e.g., 29.6x in the geometric mean on 64 cores (deterministic), 22.3x ($\log(n)$-level), and 25.9x ($n$-level).

This PhD thesis contains several contributions to the field of statistical causal modeling. Statistical causal models are statistical models embedded with causal assumptions that allow for the inference and reasoning about the behavior of stochastic systems affected by external manipulation (interventions). This thesis contributes to the research areas concerning the estimation of causal effects, causal structure learning, and distributionally robust (out-of-distribution generalizing) prediction methods. We present novel and consistent linear and non-linear causal effects estimators in instrumental variable settings that employ data-dependent mean squared prediction error regularization. Our proposed estimators show, in certain settings, mean squared error improvements compared to both canonical and state-of-the-art estimators. We show that recent research on distributionally robust prediction methods has connections to well-studied estimators from econometrics. This connection leads us to prove that general K-class estimators possess distributional robustness properties. We, furthermore, propose a general framework for distributional robustness with respect to intervention-induced distributions. In this framework, we derive sufficient conditions for the identifiability of distributionally robust prediction methods and present impossibility results that show the necessity of several of these conditions. We present a new structure learning method applicable in additive noise models with directed trees as causal graphs. We prove consistency in a vanishing identifiability setup and provide a method for testing substructure hypotheses with asymptotic family-wise error control that remains valid post-selection. Finally, we present heuristic ideas for learning summary graphs of nonlinear time-series models.

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.

Residual networks (ResNets) have displayed impressive results in pattern recognition and, recently, have garnered considerable theoretical interest due to a perceived link with neural ordinary differential equations (neural ODEs). This link relies on the convergence of network weights to a smooth function as the number of layers increases. We investigate the properties of weights trained by stochastic gradient descent and their scaling with network depth through detailed numerical experiments. We observe the existence of scaling regimes markedly different from those assumed in neural ODE literature. Depending on certain features of the network architecture, such as the smoothness of the activation function, one may obtain an alternative ODE limit, a stochastic differential equation or neither of these. These findings cast doubts on the validity of the neural ODE model as an adequate asymptotic description of deep ResNets and point to an alternative class of differential equations as a better description of the deep network limit.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

We study joint learning of Convolutional Neural Network (CNN) and Transformer for vision-language pre-training (VLPT) which aims to learn cross-modal alignments from millions of image-text pairs. State-of-the-art approaches extract salient image regions and align regions with words step-by-step. As region-based visual features usually represent parts of an image, it is challenging for existing vision-language models to fully understand the semantics from paired natural languages. In this paper, we propose SOHO to "See Out of tHe bOx" that takes a whole image as input, and learns vision-language representation in an end-to-end manner. SOHO does not require bounding box annotations which enables inference 10 times faster than region-based approaches. In particular, SOHO learns to extract comprehensive yet compact image features through a visual dictionary (VD) that facilitates cross-modal understanding. VD is designed to represent consistent visual abstractions of similar semantics. It is updated on-the-fly and utilized in our proposed pre-training task Masked Visual Modeling (MVM). We conduct experiments on four well-established vision-language tasks by following standard VLPT settings. In particular, SOHO achieves absolute gains of 2.0% R@1 score on MSCOCO text retrieval 5k test split, 1.5% accuracy on NLVR$^2$ test-P split, 6.7% accuracy on SNLI-VE test split, respectively.

The Q-learning algorithm is known to be affected by the maximization bias, i.e. the systematic overestimation of action values, an important issue that has recently received renewed attention. Double Q-learning has been proposed as an efficient algorithm to mitigate this bias. However, this comes at the price of an underestimation of action values, in addition to increased memory requirements and a slower convergence. In this paper, we introduce a new way to address the maximization bias in the form of a "self-correcting algorithm" for approximating the maximum of an expected value. Our method balances the overestimation of the single estimator used in conventional Q-learning and the underestimation of the double estimator used in Double Q-learning. Applying this strategy to Q-learning results in Self-correcting Q-learning. We show theoretically that this new algorithm enjoys the same convergence guarantees as Q-learning while being more accurate. Empirically, it performs better than Double Q-learning in domains with rewards of high variance, and it even attains faster convergence than Q-learning in domains with rewards of zero or low variance. These advantages transfer to a Deep Q Network implementation that we call Self-correcting DQN and which outperforms regular DQN and Double DQN on several tasks in the Atari 2600 domain.