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Training neural networks with batch normalization and weight decay has become a common practice in recent years. In this work, we show that their combined use may result in a surprising periodic behavior of optimization dynamics: the training process regularly exhibits destabilizations that, however, do not lead to complete divergence but cause a new period of training. We rigorously investigate the mechanism underlying the discovered periodic behavior from both empirical and theoretical points of view and analyze the conditions in which it occurs in practice. We also demonstrate that periodic behavior can be regarded as a generalization of two previously opposing perspectives on training with batch normalization and weight decay, namely the equilibrium presumption and the instability presumption.

Physic-Informed Neural Networks (PINN) are neural networks (NNs) that encode model equations, like Partial Differential Equations (PDE), as a component of the neural network itself. PINNs are nowadays used to solve PDEs, fractional equations, and integral-differential equations. This novel methodology has arisen as a multi-task learning framework in which a NN must fit observed data while reducing a PDE residual. This article provides a comprehensive review of the literature on PINNs: while the primary goal of the study was to characterize these networks and their related advantages and disadvantages, the review also attempts to incorporate publications on a larger variety of issues, including physics-constrained neural networks (PCNN), where the initial or boundary conditions are directly embedded in the NN structure rather than in the loss functions. The study indicates that most research has focused on customizing the PINN through different activation functions, gradient optimization techniques, neural network structures, and loss function structures. Despite the wide range of applications for which PINNs have been used, by demonstrating their ability to be more feasible in some contexts than classical numerical techniques like Finite Element Method (FEM), advancements are still possible, most notably theoretical issues that remain unresolved.

In this work we present a rigorous application of the Expectation Maximization algorithm to determine the marginal distributions and the dependence structure in a Gaussian copula model with missing data. We further show how to circumvent a priori assumptions on the marginals with semiparametric modelling. The joint distribution learned through this algorithm is considerably closer to the underlying distribution than existing methods.

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.

The rapid recent progress in machine learning (ML) has raised a number of scientific questions that challenge the longstanding dogma of the field. One of the most important riddles is the good empirical generalization of overparameterized models. Overparameterized models are excessively complex with respect to the size of the training dataset, which results in them perfectly fitting (i.e., interpolating) the training data, which is usually noisy. Such interpolation of noisy data is traditionally associated with detrimental overfitting, and yet a wide range of interpolating models -- from simple linear models to deep neural networks -- have recently been observed to generalize extremely well on fresh test data. Indeed, the recently discovered double descent phenomenon has revealed that highly overparameterized models often improve over the best underparameterized model in test performance. Understanding learning in this overparameterized regime requires new theory and foundational empirical studies, even for the simplest case of the linear model. The underpinnings of this understanding have been laid in very recent analyses of overparameterized linear regression and related statistical learning tasks, which resulted in precise analytic characterizations of double descent. This paper provides a succinct overview of this emerging theory of overparameterized ML (henceforth abbreviated as TOPML) that explains these recent findings through a statistical signal processing perspective. We emphasize the unique aspects that define the TOPML research area as a subfield of modern ML theory and outline interesting open questions that remain.

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.

Deep learning is usually described as an experiment-driven field under continuous criticizes of lacking theoretical foundations. This problem has been partially fixed by a large volume of literature which has so far not been well organized. This paper reviews and organizes the recent advances in deep learning theory. The literature is categorized in six groups: (1) complexity and capacity-based approaches for analyzing the generalizability of deep learning; (2) stochastic differential equations and their dynamic systems for modelling stochastic gradient descent and its variants, which characterize the optimization and generalization of deep learning, partially inspired by Bayesian inference; (3) the geometrical structures of the loss landscape that drives the trajectories of the dynamic systems; (4) the roles of over-parameterization of deep neural networks from both positive and negative perspectives; (5) theoretical foundations of several special structures in network architectures; and (6) the increasingly intensive concerns in ethics and security and their relationships with generalizability.

Discovering causal structure among a set of variables is a fundamental problem in many empirical sciences. Traditional score-based casual discovery methods rely on various local heuristics to search for a Directed Acyclic Graph (DAG) according to a predefined score function. While these methods, e.g., greedy equivalence search, may have attractive results with infinite samples and certain model assumptions, they are usually less satisfactory in practice due to finite data and possible violation of assumptions. Motivated by recent advances in neural combinatorial optimization, we propose to use Reinforcement Learning (RL) to search for the DAG with the best scoring. Our encoder-decoder model takes observable data as input and generates graph adjacency matrices that are used to compute rewards. The reward incorporates both the predefined score function and two penalty terms for enforcing acyclicity. In contrast with typical RL applications where the goal is to learn a policy, we use RL as a search strategy and our final output would be the graph, among all graphs generated during training, that achieves the best reward. We conduct experiments on both synthetic and real datasets, and show that the proposed approach not only has an improved search ability but also allows a flexible score function under the acyclicity constraint.

We study the link between generalization and interference in temporal-difference (TD) learning. Interference is defined as the inner product of two different gradients, representing their alignment. This quantity emerges as being of interest from a variety of observations about neural networks, parameter sharing and the dynamics of learning. We find that TD easily leads to low-interference, under-generalizing parameters, while the effect seems reversed in supervised learning. We hypothesize that the cause can be traced back to the interplay between the dynamics of interference and bootstrapping. This is supported empirically by several observations: the negative relationship between the generalization gap and interference in TD, the negative effect of bootstrapping on interference and the local coherence of targets, and the contrast between the propagation rate of information in TD(0) versus TD($\lambda$) and regression tasks such as Monte-Carlo policy evaluation. We hope that these new findings can guide the future discovery of better bootstrapping methods.

Metric learning learns a metric function from training data to calculate the similarity or distance between samples. From the perspective of feature learning, metric learning essentially learns a new feature space by feature transformation (e.g., Mahalanobis distance metric). However, traditional metric learning algorithms are shallow, which just learn one metric space (feature transformation). Can we further learn a better metric space from the learnt metric space? In other words, can we learn metric progressively and nonlinearly like deep learning by just using the existing metric learning algorithms? To this end, we present a hierarchical metric learning scheme and implement an online deep metric learning framework, namely ODML. Specifically, we take one online metric learning algorithm as a metric layer, followed by a nonlinear layer (i.e., ReLU), and then stack these layers modelled after the deep learning. The proposed ODML enjoys some nice properties, indeed can learn metric progressively and performs superiorly on some datasets. Various experiments with different settings have been conducted to verify these properties of the proposed ODML.