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Optimization problems involving minimization of a rank-one convex function over constraints modeling restrictions on the support of the decision variables emerge in various machine learning applications. These problems are often modeled with indicator variables for identifying the support of the continuous variables. In this paper we investigate compact extended formulations for such problems through perspective reformulation techniques. In contrast to the majority of previous work that relies on support function arguments and disjunctive programming techniques to provide convex hull results, we propose a constructive approach that exploits a hidden conic structure induced by perspective functions. To this end, we first establish a convex hull result for a general conic mixed-binary set in which each conic constraint involves a linear function of independent continuous variables and a set of binary variables. We then demonstrate that extended representations of sets associated with epigraphs of rank-one convex functions over constraints modeling indicator relations naturally admit such a conic representation. This enables us to systematically give perspective formulations for the convex hull descriptions of these sets with nonlinear separable or non-separable objective functions, sign constraints on continuous variables, and combinatorial constraints on indicator variables. We illustrate the efficacy of our results on sparse nonnegative logistic regression problems.

We present a unified framework for deriving PAC-Bayesian generalization bounds. Unlike most previous literature on this topic, our bounds are anytime-valid (i.e., time-uniform), meaning that they hold at all stopping times, not only for a fixed sample size. Our approach combines four tools in the following order: (a) nonnegative supermartingales or reverse submartingales, (b) the method of mixtures, (c) the Donsker-Varadhan formula (or other convex duality principles), and (d) Ville's inequality. Our main result is a PAC-Bayes theorem which holds for a wide class of discrete stochastic processes. We show how this result implies time-uniform versions of well-known classical PAC-Bayes bounds, such as those of Seeger, McAllester, Maurer, and Catoni, in addition to many recent bounds. We also present several novel bounds. Our framework also enables us to relax traditional assumptions; in particular, we consider nonstationary loss functions and non-i.i.d. data. In sum, we unify the derivation of past bounds and ease the search for future bounds: one may simply check if our supermartingale or submartingale conditions are met and, if so, be guaranteed a (time-uniform) PAC-Bayes bound.

Data-driven offline model-based optimization (MBO) is an established practical approach to black-box computational design problems for which the true objective function is unknown and expensive to query. However, the standard approach which optimizes designs against a learned proxy model of the ground truth objective can suffer from distributional shift. Specifically, in high-dimensional design spaces where valid designs lie on a narrow manifold, the standard approach is susceptible to producing out-of-distribution, invalid designs that "fool" the learned proxy model into outputting a high value. Using an ensemble rather than a single model as the learned proxy can help mitigate distribution shift, but naive formulations for combining gradient information from the ensemble, such as minimum or mean gradient, are still suboptimal and often hampered by non-convergent behavior. In this work, we explore alternate approaches for combining gradient information from the ensemble that are robust to distribution shift without compromising optimality of the produced designs. More specifically, we explore two functions, formulated as convex optimization problems, for combining gradient information: multiple gradient descent algorithm (MGDA) and conflict-averse gradient descent (CAGrad). We evaluate these algorithms on a diverse set of five computational design tasks. We compare performance of ensemble MBO with MGDA and ensemble MBO with CAGrad with three naive baseline algorithms: (a) standard single-model MBO, (b) ensemble MBO with mean gradient, and (c) ensemble MBO with minimum gradient. Our results suggest that MGDA and CAGrad strike a desirable balance between conservatism and optimality and can help robustify data-driven offline MBO without compromising optimality of designs.

The information bottleneck (IB) method offers an attractive framework for understanding representation learning, however its applications are often limited by its computational intractability. Analytical characterization of the IB method is not only of practical interest, but it can also lead to new insights into learning phenomena. Here we consider a generalized IB problem, in which the mutual information in the original IB method is replaced by correlation measures based on Renyi and Jeffreys divergences. We derive an exact analytical IB solution for the case of Gaussian correlated variables. Our analysis reveals a series of structural transitions, similar to those previously observed in the original IB case. We find further that although solving the original, Renyi and Jeffreys IB problems yields different representations in general, the structural transitions occur at the same critical tradeoff parameters, and the Renyi and Jeffreys IB solutions perform well under the original IB objective. Our results suggest that formulating the IB method with alternative correlation measures could offer a strategy for obtaining an approximate solution to the original IB problem.

Neural networks have been proven to be both highly effective within computer vision, and highly vulnerable to adversarial attacks. Consequently, as the use of neural networks increases due to their unrivaled performance, so too does the threat posed by adversarial attacks. In this work, we build towards addressing the challenge of adversarial robustness by exploring the relationship between the mini-batch size used during adversarial sample generation and the strength of the adversarial samples produced. We demonstrate that an increase in mini-batch size results in a decrease in the efficacy of the samples produced, and we draw connections between these observations and the phenomenon of vanishing gradients. Next, we formulate loss functions such that adversarial sample strength is not degraded by mini-batch size. Our findings highlight a potential risk for underestimating the true (practical) strength of adversarial attacks, and a risk of overestimating a model's robustness. We share our codes to let others replicate our experiments and to facilitate further exploration of the connections between batch size and adversarial sample strength.

Inference from limited data requires a notion of measure on parameter space, most explicit in the Bayesian framework as a prior. Here we demonstrate that Jeffreys prior, the best-known uninformative choice, introduces enormous bias when applied to typical scientific models. Such models have a relevant effective dimensionality much smaller than the number of microscopic parameters. Because Jeffreys prior treats all microscopic parameters equally, it is from uniform when projected onto the sub-space of relevant parameters, due to variations in the local co-volume of irrelevant directions. We present results on a principled choice of measure which avoids this issue, leading to unbiased inference in complex models. This optimal prior depends on the quantity of data to be gathered, and approaches Jeffreys prior in the asymptotic limit. However, this limit cannot be justified without an impossibly large amount of data, exponential in the number of microscopic parameters.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

While existing work in robust deep learning has focused on small pixel-level $\ell_p$ norm-based perturbations, this may not account for perturbations encountered in several real world settings. In many such cases although test data might not be available, broad specifications about the types of perturbations (such as an unknown degree of rotation) may be known. We consider a setup where robustness is expected over an unseen test domain that is not i.i.d. but deviates from the training domain. While this deviation may not be exactly known, its broad characterization is specified a priori, in terms of attributes. We propose an adversarial training approach which learns to generate new samples so as to maximize exposure of the classifier to the attributes-space, without having access to the data from the test domain. Our adversarial training solves a min-max optimization problem, with the inner maximization generating adversarial perturbations, and the outer minimization finding model parameters by optimizing the loss on adversarial perturbations generated from the inner maximization. We demonstrate the applicability of our approach on three types of naturally occurring perturbations -- object-related shifts, geometric transformations, and common image corruptions. Our approach enables deep neural networks to be robust against a wide range of naturally occurring perturbations. We demonstrate the usefulness of the proposed approach by showing the robustness gains of deep neural networks trained using our adversarial training on MNIST, CIFAR-10, and a new variant of the CLEVR dataset.

We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.

Most previous event extraction studies have relied heavily on features derived from annotated event mentions, thus cannot be applied to new event types without annotation effort. In this work, we take a fresh look at event extraction and model it as a grounding problem. We design a transferable neural architecture, mapping event mentions and types jointly into a shared semantic space using structural and compositional neural networks, where the type of each event mention can be determined by the closest of all candidate types . By leveraging (1)~available manual annotations for a small set of existing event types and (2)~existing event ontologies, our framework applies to new event types without requiring additional annotation. Experiments on both existing event types (e.g., ACE, ERE) and new event types (e.g., FrameNet) demonstrate the effectiveness of our approach. \textit{Without any manual annotations} for 23 new event types, our zero-shot framework achieved performance comparable to a state-of-the-art supervised model which is trained from the annotations of 500 event mentions.