ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations

1 code implementation • 5 Aug 2019 • Ksenia Korovina, Sailun Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabas Poczos, Jeff Schneider, Eric P. Xing

In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate molecules based on the results of past tests.

Bayesian Optimization Drug Discovery