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We study a new two-time-scale stochastic gradient method for solving optimization problems, where the gradients are computed with the aid of an auxiliary variable under samples generated by time-varying Markov random processes parameterized by the underlying optimization variable. These time-varying samples make gradient directions in our update biased and dependent, which can potentially lead to the divergence of the iterates. In our two-time-scale approach, one scale is to estimate the true gradient from these samples, which is then used to update the estimate of the optimal solution. While these two iterates are implemented simultaneously, the former is updated "faster" (using bigger step sizes) than the latter (using smaller step sizes). Our first contribution is to characterize the finite-time complexity of the proposed two-time-scale stochastic gradient method. In particular, we provide explicit formulas for the convergence rates of this method under different structural assumptions, namely, strong convexity, convexity, the Polyak-Lojasiewicz condition, and general non-convexity. We apply our framework to two problems in control and reinforcement learning. First, we look at the standard online actor-critic algorithm over finite state and action spaces and derive a convergence rate of O(k^(-2/5)), which recovers the best known rate derived specifically for this problem. Second, we study an online actor-critic algorithm for the linear-quadratic regulator and show that a convergence rate of O(k^(-2/3)) is achieved. This is the first time such a result is known in the literature. Finally, we support our theoretical analysis with numerical simulations where the convergence rates are visualized.

The superposition of data sets with internal parametric self-similarity is a longstanding and widespread technique for the analysis of many types of experimental data across the physical sciences. Typically, this superposition is performed manually, or recently by one of a few automated algorithms. However, these methods are often heuristic in nature, are prone to user bias via manual data shifting or parameterization, and lack a native framework for handling uncertainty in both the data and the resulting model of the superposed data. In this work, we develop a data-driven, non-parametric method for superposing experimental data with arbitrary coordinate transformations, which employs Gaussian process regression to learn statistical models that describe the data, and then uses maximum a posteriori estimation to optimally superpose the data sets. This statistical framework is robust to experimental noise, and automatically produces uncertainty estimates for the learned coordinate transformations. Moreover, it is distinguished from black-box machine learning in its interpretability -- specifically, it produces a model that may itself be interrogated to gain insight into the system under study. We demonstrate these salient features of our method through its application to four representative data sets characterizing the mechanics of soft materials. In every case, our method replicates results obtained using other approaches, but with reduced bias and the addition of uncertainty estimates. This method enables a standardized, statistical treatment of self-similar data across many fields, producing interpretable data-driven models that may inform applications such as materials classification, design, and discovery.

Industrial Control Systems (ICSs) rely on insecure protocols and devices to monitor and operate critical infrastructure. Prior work has demonstrated that powerful attackers with detailed system knowledge can manipulate exchanged sensor data to deteriorate performance of the process, even leading to full shutdowns of plants. Identifying those attacks requires iterating over all possible sensor values, and running detailed system simulation or analysis to identify optimal attacks. That setup allows adversaries to identify attacks that are most impactful when applied on the system for the first time, before the system operators become aware of the manipulations. In this work, we investigate if constrained attackers without detailed system knowledge and simulators can identify comparable attacks. In particular, the attacker only requires abstract knowledge on general information flow in the plant, instead of precise algorithms, operating parameters, process models, or simulators. We propose an approach that allows single-shot attacks, i.e., near-optimal attacks that are reliably shutting down a system on the first try. The approach is applied and validated on two use cases, and demonstrated to achieve comparable results to prior work, which relied on detailed system information and simulations.

Approximately 50% of development resources are devoted to UI development tasks [9]. Occupying a large proportion of development resources, developing icons can be a time-consuming task, because developers need to consider not only effective implementation methods but also easy-to-understand descriptions. In this paper, we present Auto-Icon+, an approach for automatically generating readable and efficient code for icons from design artifacts. According to our interviews to understand the gap between designers (icons are assembled from multiple components) and developers (icons as single images), we apply a heuristic clustering algorithm to compose the components into an icon image. We then propose an approach based on a deep learning model and computer vision methods to convert the composed icon image to fonts with descriptive labels, thereby reducing the laborious manual effort for developers and facilitating UI development. We quantitatively evaluate the quality of our method in the real world UI development environment and demonstrate that our method offers developers accurate, efficient, readable, and usable code for icon designs, in terms of saving 65.2% implementing time.

We study online convex optimization with switching costs, a practically important but also extremely challenging problem due to the lack of complete offline information. By tapping into the power of machine learning (ML) based optimizers, ML-augmented online algorithms (also referred to as expert calibration in this paper) have been emerging as state of the art, with provable worst-case performance guarantees. Nonetheless, by using the standard practice of training an ML model as a standalone optimizer and plugging it into an ML-augmented algorithm, the average cost performance can be even worse than purely using ML predictions. In order to address the "how to learn" challenge, we propose EC-L2O (expert-calibrated learning to optimize), which trains an ML-based optimizer by explicitly taking into account the downstream expert calibrator. To accomplish this, we propose a new differentiable expert calibrator that generalizes regularized online balanced descent and offers a provably better competitive ratio than pure ML predictions when the prediction error is large. For training, our loss function is a weighted sum of two different losses -- one minimizing the average ML prediction error for better robustness, and the other one minimizing the post-calibration average cost. We also provide theoretical analysis for EC-L2O, highlighting that expert calibration can be even beneficial for the average cost performance and that the high-percentile tail ratio of the cost achieved by EC-L2O to that of the offline optimal oracle (i.e., tail cost ratio) can be bounded. Finally, we test EC-L2O by running simulations for sustainable datacenter demand response. Our results demonstrate that EC-L2O can empirically achieve a lower average cost as well as a lower competitive ratio than the existing baseline algorithms.

The promise of increased road safety is a key motivator for the development of automated vehicles (AV). Yet, demonstrating that an AV is as safe as, or even safer than, a human-driven vehicle has proven to be challenging. Should an AV be examined purely virtually, allowing large numbers of fully controllable tests? Or should it be tested under real environmental conditions on a proving ground? Since different test setups have different strengths and weaknesses, it is still an open question how virtual and real tests should be combined. On the way to answer this question, this paper proposes transfer importance sampling (TIS), a risk estimation method linking different test setups. Fusing the concepts of transfer learning and importance sampling, TIS uses a scalable, cost-effective test setup to comprehensively explore an AV's behavior. The insights gained then allow parameterizing tests in a more trustworthy test setup accurately reflecting risks. We show that when using a trustworthy test setup alone is prohibitively expensive, linking it to a scalable test setup can increase efficiency $\unicode{x2013}$ without sacrificing the result's validity. Thus, the test setups' individual deficiencies are compensated for by their systematic linkage.

Due to the success of pre-trained language models, versions of languages other than English have been released in recent years. This fact implies the need for resources to evaluate these models. In the case of Spanish, there are few ways to systematically assess the models' quality. In this paper, we narrow the gap by building two evaluation benchmarks. Inspired by previous work (Conneau and Kiela, 2018; Chen et al., 2019), we introduce Spanish SentEval and Spanish DiscoEval, aiming to assess the capabilities of stand-alone and discourse-aware sentence representations, respectively. Our benchmarks include considerable pre-existing and newly constructed datasets that address different tasks from various domains. In addition, we evaluate and analyze the most recent pre-trained Spanish language models to exhibit their capabilities and limitations. As an example, we discover that for the case of discourse evaluation tasks, mBERT, a language model trained on multiple languages, usually provides a richer latent representation than models trained only with documents in Spanish. We hope our contribution will motivate a fairer, more comparable, and less cumbersome way to evaluate future Spanish language models.

Sparse decision tree optimization has been one of the most fundamental problems in AI since its inception and is a challenge at the core of interpretable machine learning. Sparse decision tree optimization is computationally hard, and despite steady effort since the 1960's, breakthroughs have only been made on the problem within the past few years, primarily on the problem of finding optimal sparse decision trees. However, current state-of-the-art algorithms often require impractical amounts of computation time and memory to find optimal or near-optimal trees for some real-world datasets, particularly those having several continuous-valued features. Given that the search spaces of these decision tree optimization problems are massive, can we practically hope to find a sparse decision tree that competes in accuracy with a black box machine learning model? We address this problem via smart guessing strategies that can be applied to any optimal branch-and-bound-based decision tree algorithm. We show that by using these guesses, we can reduce the run time by multiple orders of magnitude, while providing bounds on how far the resulting trees can deviate from the black box's accuracy and expressive power. Our approach enables guesses about how to bin continuous features, the size of the tree, and lower bounds on the error for the optimal decision tree. Our experiments show that in many cases we can rapidly construct sparse decision trees that match the accuracy of black box models. To summarize: when you are having trouble optimizing, just guess.

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.

Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.