2018/11/21 by Shali Jiang, Gustavo Malkomes, Jiang, Shali +5
Computer Science · Decision Sciences · Engineering · Materials Science · #Advanced Bandit Algorithms Research #Computational Drug Discovery Methods #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Algorithms #Machine Learning in Materials Science #Optimization and Search Problems
paper · pdf · doi:10.48550/arxiv.1811.08871
openalex publication_date 2018/11/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery. In this paper, we approach this problem in Bayesian decision framework. We first derive the Bayesian optimal policy under a natural utility, and establish a theoretical hardness of active search, proving that the optimal policy can not be approximated for any constant ratio. We also study the batch setting for the first time, where a batch of b>1 points can be queried at each iteration. We give an asymptotic lower bound, linear in batch size, on the adaptivity gap: how much we could lose if we query b points at a time for t iterations, instead of one point at a time for bt iterations. We then introduce a novel approach to nonmyopic approximations of the optimal policy that admits efficient computation. Our proposed policy can automatically trade off exploration and exploitation, without relying on any tuning parameters. We also generalize our policy to batch setting, and propose two approaches to tackle the combinatorial search challenge. We evaluate our proposed policies on a large database of drug discovery and materials science. Results demonstrate the superior performance of our proposed policy in both sequential and batch setting; the nonmyopic behavior is also illustrated in various aspects.