Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space

José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp, Alán Aspuru-Guzik

Abstract: Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery proc...