Efficient nonmyopic batch active search

Jiang, Shali, Malkomes, Gustavo, Abbott, Matthew, Moseley, Benjamin, Garnett, Roman

Neural Information Processing Systems 

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 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.