We introduce a generic scheme to solve nonconvex optimization problems using gradient-based algorithms originally designed for minimizing convex functions. When the objective is convex, the proposed approach enjoys the same properties as the Catalyst approach of Lin et al. [22]. When the objective is nonconvex, it achieves the best known convergence rate to stationary points for first-order methods. Specifically, the proposed algorithm does not require knowledge about the convexity of the objective; yet, it obtains an overall worst-case efficiency of $\tilde{O}(\varepsilon^{-2})$ and, if the function is convex, the complexity reduces to the near-optimal rate $\tilde{O}(\varepsilon^{-2/3})$. We conclude the paper by showing promising experimental results obtained by applying the proposed approach to SVRG and SAGA for sparse matrix factorization and for learning neural networks.

Inverse classification is the process of manipulating an instance such that it is more likely to conform to a specific class. Past methods that address such a problem have shortcomings. Greedy methods make changes that are overly radical, often relying on data that is strictly discrete. Other methods rely on certain data points, the presence of which cannot be guaranteed. In this paper we propose a general framework and method that overcomes these and other limitations. The formulation of our method can use any differentiable classification function. We demonstrate the method by using logistic regression and Gaussian kernel SVMs. We constrain the inverse classification to occur on features that can actually be changed, each of which incurs an individual cost. We further subject such changes to fall within a certain level of cumulative change (budget). Our framework can also accommodate the estimation of (indirectly changeable) features whose values change as a consequence of actions taken. Furthermore, we propose two methods for specifying feature-value ranges that result in different algorithmic behavior. We apply our method, and a proposed sensitivity analysis-based benchmark method, to two freely available datasets: Student Performance from the UCI Machine Learning Repository and a real world cardiovascular disease dataset. The results obtained demonstrate the validity and benefits of our framework and method.

We present a Distributionally Robust Optimization (DRO) approach to outlier detection in a linear regression setting, where the closeness of probability distributions is measured using the Wasserstein metric. Training samples contaminated with outliers skew the regression plane computed by least squares and thus impede outlier detection. Classical approaches, such as robust regression, remedy this problem by downweighting the contribution of atypical data points. In contrast, our Wasserstein DRO approach hedges against a family of distributions that are close to the empirical distribution. We show that the resulting formulation encompasses a class of models, which include the regularized Least Absolute Deviation (LAD) as a special case. We provide new insights into the regularization term and give guidance on the selection of the regularization coefficient from the standpoint of a confidence region. We establish two types of performance guarantees for the solution to our formulation under mild conditions. One is related to its out-of-sample behavior, and the other concerns the discrepancy between the estimated and true regression planes. Extensive numerical results demonstrate the superiority of our approach to both robust regression and the regularized LAD in terms of estimation accuracy and outlier detection rates.

Learning the structure of dependencies among multiple random variables is a problem of considerable theoretical and practical interest. In practice, score optimisation with multiple restarts provides a practical and surprisingly successful solution, yet the conditions under which this may be a well founded strategy are poorly understood. In this paper, we prove that the problem of identifying the structure of a Bayesian Network via regularised score optimisation can be recast, in expectation, as a submodular optimisation problem, thus guaranteeing optimality with high probability. This result both explains the practical success of optimisation heuristics, and suggests a way to improve on such algorithms by artificially simulating multiple data sets via a bootstrap procedure. We show on several synthetic data sets that the resulting algorithm yields better recovery performance than the state of the art, and illustrate in a real cancer genomic study how such an approach can lead to valuable practical insights.

The multiplicative update (MU) algorithm has been extensively used to estimate the basis and coefficient matrices in nonnegative matrix factorization (NMF) problems under a wide range of divergences and regularizers. However, theoretical convergence guarantees have only been derived for a few special divergences without regularization. In this work, we provide a conceptually simple, self-contained, and unified proof for the convergence of the MU algorithm applied on NMF with a wide range of divergences and regularizers. Our main result shows the sequence of iterates (i.e., pairs of basis and coefficient matrices) produced by the MU algorithm converges to the set of stationary points of the non-convex NMF optimization problem. Our proof strategy has the potential to open up new avenues for analyzing similar problems in machine learning and signal processing.

In this paper, we propose Ensemble Bayesian Optimization (EBO) to overcome this problem. Unlike conventional BO methods that operate on a single posterior GP model, EBO works with an ensemble of posterior GP models. Our approach generates speedups by parallelizing the time consuming hyper-parameter posterior inference and functional evaluations on hundreds of cores and aggregating the models in every iteration of BO. We demonstrate the ability of EBO to handle sample-intensive hard optimization problems by applying it to a rover navigation problem with tens of thousands of observations.

Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of data in parallel, e.g., up to hundreds or thousands of parallel measurements. Bayesian optimization (BO) can produce additional acceleration by sequentially identifying the most useful simulations or experiments to be performed next. However, current BO methods cannot scale to the large numbers of parallel measurements and the massive libraries of molecules currently used in high-throughput screening. Here, we propose a scalable solution based on a parallel and distributed implementation of Thompson sampling (PDTS). We show that, in small scale problems, PDTS performs similarly as parallel expected improvement (EI), a batch version of the most widely used BO heuristic. Additionally, in settings where parallel EI does not scale, PDTS outperforms other scalable baselines such as a greedy search, $\epsilon$-greedy approaches and a random search method. These results show that PDTS is a successful solution for large-scale parallel BO.

We study the problem of online learning in a class of Markov decision processes known as linearly solvable MDPs. In the stationary version of this problem, a learner interacts with its environment by directly controlling the state transitions, attempting to balance a fixed state-dependent cost and a certain smooth cost penalizing extreme control inputs. In the current paper, we consider an online setting where the state costs may change arbitrarily between consecutive rounds, and the learner only observes the costs at the end of each respective round. We are interested in constructing algorithms for the learner that guarantee small regret against the best stationary control policy chosen in full knowledge of the cost sequence. Our main result is showing that the smoothness of the control cost enables the simple algorithm of following the leader to achieve a regret of order $\log^2 T$ after $T$ rounds, vastly improving on the best known regret bound of order $T^{3/4}$ for this setting.

We study the combinatorial pure exploration problem Best-Set in stochastic multi-armed bandits. In a Best-Set instance, we are given $n$ arms with unknown reward distributions, as well as a family $\mathcal{F}$ of feasible subsets over the arms. Our goal is to identify the feasible subset in $\mathcal{F}$ with the maximum total mean using as few samples as possible. The problem generalizes the classical best arm identification problem and the top-$k$ arm identification problem, both of which have attracted significant attention in recent years. We provide a novel instance-wise lower bound for the sample complexity of the problem, as well as a nontrivial sampling algorithm, matching the lower bound up to a factor of $\ln|\mathcal{F}|$. For an important class of combinatorial families, we also provide polynomial time implementation of the sampling algorithm, using the equivalence of separation and optimization for convex program, and approximate Pareto curves in multi-objective optimization. We also show that the $\ln|\mathcal{F}|$ factor is inevitable in general through a nontrivial lower bound construction. Our results significantly improve several previous results for several important combinatorial constraints, and provide a tighter understanding of the general Best-Set problem. We further introduce an even more general problem, formulated in geometric terms. We are given $n$ Gaussian arms with unknown means and unit variance. Consider the $n$-dimensional Euclidean space $\mathbb{R}^n$, and a collection $\mathcal{O}$ of disjoint subsets. Our goal is to determine the subset in $\mathcal{O}$ that contains the $n$-dimensional vector of the means. The problem generalizes most pure exploration bandit problems studied in the literature. We provide the first nearly optimal sample complexity upper and lower bounds for the problem.

We consider a class of misspecified dynamical models where the governing term is only approximately known. Under the assumption that observations of the system's evolution are accessible for various initial conditions, our goal is to infer a non-parametric correction to the misspecified driving term such as to faithfully represent the system dynamics and devise system evolution predictions for unobserved initial conditions. We model the unknown correction term as a Gaussian Process and analyze the problem of efficient experimental design to find an optimal correction term under constraints such as a limited experimental budget. We suggest a novel formulation for experimental design for this Gaussian Process and show that approximately optimal (up to a constant factor) designs may be efficiently derived by utilizing results from the literature on submodular optimization. Our numerical experiments exemplify the effectiveness of these techniques.