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20222026
most citedComputer-Aided Multi-Objective Optimization in Small Molecule Discovery

136 citations · 152 across the 7 of their papers we have counts for

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cs.LG2024★ 6 cited

Batched Bayesian optimization by maximizing the probability of including the optimum

Jenna Fromer, Runzhong Wang, Mrunali Manjrekar +3

Batched Bayesian optimization (BO) can accelerate molecular design by efficiently identifying top-performing compounds from a large chemical library. Existing acquisition strategie…