Part of Advances in Neural Information Processing Systems 31 (NeurIPS 2018)
Shali Jiang, Gustavo Malkomes, Matthew Abbott, Benjamin Moseley, Roman Garnett
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 these settings, specialized instruments can often evaluate \emph{multiple} points simultaneously; however, all existing work on active search focuses on sequential acquisition. We bridge this gap, addressing batch active search from both the theoretical and practical perspective. We first derive the Bayesian optimal policy for this problem, then prove a lower bound on the performance gap between sequential and batch optimal policies: the ``cost of parallelization.'' We also propose novel, efficient batch policies inspired by state-of-the-art sequential policies, and develop an aggressive pruning technique that can dramatically speed up computation. We conduct thorough experiments on data from three application domains: a citation network, material science, and drug discovery, testing all proposed policies (14 total) with a wide range of batch sizes. Our results demonstrate that the empirical performance gap matches our theoretical bound, that nonmyopic policies usually significantly outperform myopic alternatives, and that diversity is an important consideration for batch policy design.