ChemBO is a Bayesian optimization framework that navigates a synthesis graph to propose small, synthesizable molecules and reports competitive QED and penalized logP scores with far fewer evaluations than prior molecular optimization methods.
High-dimensional ma- terials and process optimization using data-driven ex- perimental design with well-calibrated uncertainty es- timates
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ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations
ChemBO is a Bayesian optimization framework that navigates a synthesis graph to propose small, synthesizable molecules and reports competitive QED and penalized logP scores with far fewer evaluations than prior molecular optimization methods.