bayesian optimization

ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations
In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate …
Ksenia Korovina, Sailun(Celsius) Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabas Poczos, Jeff Schneider, Eric Xing
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