Subset selection is a valuable tool for interpretable learning, scientific discovery, and data compression. However, classical subset selection is often eschewed due to selection instability, computational bottlenecks, and lack of post-selection inference. We address these challenges from a Bayesian perspective. Given any Bayesian predictive model $\mathcal{M}$, we elicit predictively-competitive subsets using linear decision analysis. The approach is customizable for (local) prediction or classification and provides interpretable summaries of $\mathcal{M}$. A key quantity is the acceptable family of subsets, which leverages the predictive distribution from $\mathcal{M}$ to identify subsets that offer nearly-optimal prediction. The acceptable family spawns new (co-) variable importance metrics based on whether variables (co-) appear in all, some, or no acceptable subsets. Crucially, the linear coefficients for any subset inherit regularization and predictive uncertainty quantification via $\mathcal{M}$. The proposed approach exhibits excellent prediction, interval estimation, and variable selection for simulated data, including $p=400 > n$. These tools are applied to a large education dataset with highly correlated covariates, where the acceptable family is especially useful. Our analysis provides unique insights into the combination of environmental, socioeconomic, and demographic factors that predict educational outcomes, and features highly competitive prediction with remarkable stability.

This paper presents the results and insights from the black-box optimization (BBO) challenge at NeurIPS 2020 which ran from July-October, 2020. The challenge emphasized the importance of evaluating derivative-free optimizers for tuning the hyperparameters of machine learning models. This was the first black-box optimization challenge with a machine learning emphasis. It was based on tuning (validation set) performance of standard machine learning models on real datasets. This competition has widespread impact as black-box optimization (e.g., Bayesian optimization) is relevant for hyperparameter tuning in almost every machine learning project as well as many applications outside of machine learning. The final leaderboard was determined using the optimization performance on held-out (hidden) objective functions, where the optimizers ran without human intervention. Baselines were set using the default settings of several open-source black-box optimization packages as well as random search.

Simulating the spread of infectious diseases in human communities is critical for predicting the trajectory of an epidemic and verifying various policies to control the devastating impacts of the outbreak. Many existing simulators are based on compartment models that divide people into a few subsets and simulate the dynamics among those subsets using hypothesized differential equations. However, these models lack the requisite granularity to study the effect of intelligent policies that influence every individual in a particular way. In this work, we introduce a simulator software capable of modeling a population structure and controlling the disease's propagation at an individualistic level. In order to estimate the confidence of the conclusions drawn from the simulator, we employ a comprehensive probabilistic approach where the entire population is constructed as a hierarchical random variable. This approach makes the inferred conclusions more robust against sampling artifacts and gives confidence bounds for decisions based on the simulation results. To showcase potential applications, the simulator parameters are set based on the formal statistics of the COVID-19 pandemic, and the outcome of a wide range of control measures is investigated. Furthermore, the simulator is used as the environment of a reinforcement learning problem to find the optimal policies to control the pandemic. The obtained experimental results indicate the simulator's adaptability and capacity in making sound predictions and a successful policy derivation example based on real-world data. As an exemplary application, our results show that the proposed policy discovery method can lead to control measures that produce significantly fewer infected individuals in the population and protect the health system against saturation.

Randomized algorithms have propelled advances in artificial intelligence and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. This report summarizes the outcomes of that workshop, "Randomized Algorithms for Scientific Computing (RASC)," held virtually across four days in December 2020 and January 2021.

Designing agents that are able to achieve different play-styles while maintaining a competitive level of play is a difficult task, especially for games for which the research community has not found super-human performance yet, like strategy games. These require the AI to deal with large action spaces, long-term planning and partial observability, among other well-known factors that make decision-making a hard problem. On top of this, achieving distinct play-styles using a general algorithm without reducing playing strength is not trivial. In this paper, we propose Portfolio Monte Carlo Tree Search with Progressive Unpruning for playing a turn-based strategy game (Tribes) and show how it can be parameterized so a quality-diversity algorithm (MAP-Elites) is used to achieve different play-styles while keeping a competitive level of play. Our results show that this algorithm is capable of achieving these goals even for an extensive collection of game levels beyond those used for training.

Finding the best mathematical equation to deal with the different challenges found in complex scenarios requires a thorough understanding of the scenario and a trial and error process carried out by experts. In recent years, most state-of-the-art equation discovery methods have been widely applied in modeling and identification systems. However, equation discovery approaches can be very useful in computer vision, particularly in the field of feature extraction. In this paper, we focus on recent AI advances to present a novel framework for automatically discovering equations from scratch with little human intervention to deal with the different challenges encountered in real-world scenarios. In addition, our proposal can reduce human bias by proposing a search space design through generative network instead of hand-designed. As a proof of concept, the equations discovered by our framework are used to distinguish moving objects from the background in video sequences. Experimental results show the potential of the proposed approach and its effectiveness in discovering the best equation in video sequences.

We propose a novel surrogate-assisted Evolutionary Algorithm for solving expensive combinatorial optimization problems. We integrate a surrogate model, which is used for fitness value estimation, into a state-of-the-art P3-like variant of the Gene-Pool Optimal Mixing Algorithm (GOMEA) and adapt the resulting algorithm for solving non-binary combinatorial problems. We test the proposed algorithm on an ensemble learning problem. Ensembling several models is a common Machine Learning technique to achieve better performance. We consider ensembles of several models trained on disjoint subsets of a dataset. Finding the best dataset partitioning is naturally a combinatorial non-binary optimization problem. Fitness function evaluations can be extremely expensive if complex models, such as Deep Neural Networks, are used as learners in an ensemble. Therefore, the number of fitness function evaluations is typically limited, necessitating expensive optimization techniques. In our experiments we use five classification datasets from the OpenML-CC18 benchmark and Support-vector Machines as learners in an ensemble. The proposed algorithm demonstrates better performance than alternative approaches, including Bayesian optimization algorithms. It manages to find better solutions using just several thousand fitness function evaluations for an ensemble learning problem with up to 500 variables.

We propose the first general-purpose gradient-based attack against transformer models. Instead of searching for a single adversarial example, we search for a distribution of adversarial examples parameterized by a continuous-valued matrix, hence enabling gradient-based optimization. We empirically demonstrate that our white-box attack attains state-of-the-art attack performance on a variety of natural language tasks. Furthermore, we show that a powerful black-box transfer attack, enabled by sampling from the adversarial distribution, matches or exceeds existing methods, while only requiring hard-label outputs.

We propose an effective consistency training framework that enforces a training model's predictions given original and perturbed inputs to be similar by adding a discrete noise that would incur the highest divergence between predictions. This virtual adversarial discrete noise obtained by replacing a small portion of tokens while keeping original semantics as much as possible efficiently pushes a training model's decision boundary. Moreover, we perform an iterative refinement process to alleviate the degraded fluency of the perturbed sentence due to the conditional independence assumption. Experimental results show that our proposed method outperforms other consistency training baselines with text editing, paraphrasing, or a continuous noise on semi-supervised text classification tasks and a robustness benchmark.

We present a new algorithmic framework for grouped variable selection that is based on discrete mathematical optimization. While there exist several appealing approaches based on convex relaxations and nonconvex heuristics, we focus on optimal solutions for the $\ell_0$-regularized formulation, a problem that is relatively unexplored due to computational challenges. Our methodology covers both high-dimensional linear regression and nonparametric sparse additive modeling with smooth components. Our algorithmic framework consists of approximate and exact algorithms. The approximate algorithms are based on coordinate descent and local search, with runtimes comparable to popular sparse learning algorithms. Our exact algorithm is based on a standalone branch-and-bound (BnB) framework, which can solve the associated mixed integer programming (MIP) problem to certified optimality. By exploiting the problem structure, our custom BnB algorithm can solve to optimality problem instances with $5 \times 10^6$ features in minutes to hours -- over $1000$ times larger than what is currently possible using state-of-the-art commercial MIP solvers. We also explore statistical properties of the $\ell_0$-based estimators. We demonstrate, theoretically and empirically, that our proposed estimators have an edge over popular group-sparse estimators in terms of statistical performance in various regimes.