Optimization of real-world black-box functions defined over purely categorical variables is an active area of research. In particular, optimization and design of biological sequences with specific functional or structural properties have a profound impact in medicine, materials science, and biotechnology. Standalone search algorithms, such as simulated annealing (SA) and Monte Carlo tree search (MCTS), are typically used for such optimization problems. In order to improve the performance and sample efficiency of such algorithms, we propose to use existing methods in conjunction with a surrogate model for the black-box evaluations over purely categorical variables. To this end, we present two different representations, a group-theoretic Fourier expansion and an abridged one-hot encoded Boolean Fourier expansion. To learn such representations, we consider two different settings to update our surrogate model. First, we utilize an adversarial online regression setting where Fourier characters of each representation are considered as experts and their respective coefficients are updated via an exponential weight update rule each time the black box is evaluated. Second, we consider a Bayesian setting where queries are selected via Thompson sampling and the posterior is updated via a sparse Bayesian regression model (over our proposed representation) with a regularized horseshoe prior. Numerical experiments over synthetic benchmarks as well as real-world RNA sequence optimization and design problems demonstrate the representational power of the proposed methods, which achieve competitive or superior performance compared to state-of-the-art counterparts, while improving the computation cost and/or sample efficiency, substantially.

Planning with a learned model is arguably a key component of intelligence. There are several challenges in realizing such a component in large-scale reinforcement learning (RL) problems. One such challenge is dealing effectively with continuous action spaces when using tree-search planning (e.g., it is not feasible to consider every action even at just the root node of the tree). In this paper we present a method for selecting affordances useful for planning -- for learning which small number of actions/options from a continuous space of actions/options to consider in the tree-expansion process during planning. We consider affordances that are goal-and-state-conditional mappings to actions/options as well as unconditional affordances that simply select actions/options available in all states. Our selection method is gradient based: we compute gradients through the planning procedure to update the parameters of the function that represents affordances. Our empirical work shows that it is feasible to learn to select both primitive-action and option affordances, and that simultaneously learning to select affordances and planning with a learned value-equivalent model can outperform model-free RL.

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A tree-based online search algorithm iteratively simulates trajectories and updates Q-value information on a set of states represented by a tree structure. Alternatively, policy gradient based online search algorithms update the information obtained from simulated trajectories directly onto the parameters of the policy and has been found to be effective. While tree-based methods limit the updates from simulations to the states that exist in the tree and do not interpolate the information to nearby states, policy gradient search methods do not do explicit exploration. In this paper, we show that it is possible to combine and leverage the strengths of these two methods for improved search performance. We examine the key reasons behind the improvement and propose a simple yet effective online search method, named Exploratory Policy Gradient Search (ExPoSe), that updates both the parameters of the policy as well as search information on the states in the trajectory. We conduct experiments on complex planning problems, which include Sokoban and Hamiltonian cycle search in sparse graphs and show that combining exploration with policy gradient improves online search performance.

Long-horizon predictions of (top) the Trajectory Transformer compared to those of (bottom) a single-step dynamics model. Modern machine learning success stories often have one thing in common: they use methods that scale gracefully with ever-increasing amounts of data. This is particularly clear from recent advances in sequence modeling, where simply increasing the size of a stable architecture and its training set leads to qualitatively different capabilities.1 Meanwhile, the situation in reinforcement learning has proven more complicated. While it has been possible to apply reinforcement learning algorithms to large–scale problems, generally there has been much more friction in doing so.

Time series forecasting is fundamental for various use cases in different domains such as energy systems and economics. Creating a forecasting model for a specific use case requires an iterative and complex design process. The typical design process includes the five sections (1) data pre-processing, (2) feature engineering, (3) hyperparameter optimization, (4) forecasting method selection, and (5) forecast ensembling, which are commonly organized in a pipeline structure. One promising approach to handle the ever-growing demand for time series forecasts is automating this design process. The present paper, thus, analyzes the existing literature on automated time series forecasting pipelines to investigate how to automate the design process of forecasting models. Thereby, we consider both Automated Machine Learning (AutoML) and automated statistical forecasting methods in a single forecasting pipeline. For this purpose, we firstly present and compare the proposed automation methods for each pipeline section. Secondly, we analyze the automation methods regarding their interaction, combination, and coverage of the five pipeline sections. For both, we discuss the literature, identify problems, give recommendations, and suggest future research. This review reveals that the majority of papers only cover two or three of the five pipeline sections. We conclude that future research has to holistically consider the automation of the forecasting pipeline to enable the large-scale application of time series forecasting.

Algorithm configuration (AC) is concerned with the automated search of the most suitable parameter configuration of a parametrized algorithm. There is currently a wide variety of AC problem variants and methods proposed in the literature. Existing reviews do not take into account all derivatives of the AC problem, nor do they offer a complete classification scheme. To this end, we introduce taxonomies to describe the AC problem and features of configuration methods, respectively. We review existing AC literature within the lens of our taxonomies, outline relevant design choices of configuration approaches, contrast methods and problem variants against each other, and describe the state of AC in industry. Finally, our review provides researchers and practitioners with a look at future research directions in the field of AC.

Combinatorial optimization problems have aroused extensive research interests due to its huge application potential. In practice, there are highly redundant patterns and characteristics during solving the combinatorial optimization problem, which can be captured by machine learning models. Thus, the 2021 NeurIPS Machine Learning for Combinatorial Optimization (ML4CO) competition is proposed with the goal of improving state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning techniques. This work presents our solution and insights gained by team qqy in the dual task of the competition. Our solution is a highly efficient imitation learning framework for performance improvement of Branch and Bound (B&B), named YORDLE. It employs a hybrid sampling method and an efficient data selection method, which not only accelerates the model training but also improves the decision quality during branching variable selection. In our experiments, YORDLE greatly outperforms the baseline algorithm adopted by the competition while requiring significantly less time and amounts of data to train the decision model. Specifically, we use only 1/4 of the amount of data compared to that required for the baseline algorithm, to achieve around 50% higher score than baseline algorithm. The proposed framework YORDLE won the championship of the student leaderboard.

We explore the use of expert iteration in the context of language modeling applied to formal mathematics. We show that at same compute budget, expert iteration, by which we mean proof search interleaved with learning, dramatically outperforms proof search only. We also observe that when applied to a collection of formal statements of sufficiently varied difficulty, expert iteration is capable of finding and solving a curriculum of increasingly difficult problems, without the need for associated ground-truth proofs. Finally, by applying this expert iteration to a manually curated set of problem statements, we achieve state-of-the-art on the miniF2F benchmark, automatically solving multiple challenging problems drawn from high school olympiads.

Reasoning and interacting with dynamic environments is a fundamental problem in AI, but it becomes extremely challenging when actions can trigger cascades of cross-dependent events. We introduce a new supervised learning setup called {\em Cascade} where an agent is shown a video of a physically simulated dynamic scene, and is asked to intervene and trigger a cascade of events, such that the system reaches a "counterfactual" goal. For instance, the agent may be asked to "Make the blue ball hit the red one, by pushing the green ball". The agent intervention is drawn from a continuous space, and cascades of events makes the dynamics highly non-linear. We combine semantic tree search with an event-driven forward model and devise an algorithm that learns to search in semantic trees in continuous spaces. We demonstrate that our approach learns to effectively follow instructions to intervene in previously unseen complex scenes. It can also reason about alternative outcomes, when provided an observed cascade of events.