Adaptive Sampling for DiscoveryDownload PDF

Published: 31 Oct 2022, 18:00, Last Modified: 01 Oct 2022, 14:17NeurIPS 2022 AcceptReaders: Everyone
Keywords: Bandit, Discovery, Chemistry
TL;DR: We study a sequential decision-making problem called adaptive sampling for discovery, with the goal to maximize the sum of response given an unlabeled dataset.
Abstract: In this paper, we study a sequential decision-making problem, called Adaptive Sampling for Discovery (ASD). Starting with a large unlabeled dataset, algorithms for ASD adaptively label the points with the goal to maximize the sum of responses. This problem has wide applications to real-world discovery problems, for example drug discovery with the help of machine learning models. ASD algorithms face the well-known exploration-exploitation dilemma. The algorithm needs to choose points that yield information to improve model estimates but it also needs to exploit the model. We rigorously formulate the problem and propose a general information-directed sampling (IDS) algorithm. We provide theoretical guarantees for the performance of IDS in linear, graph and low-rank models. The benefits of IDS are shown in both simulation experiments and real-data experiments for discovering chemical reaction conditions.
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