Introduces BOBa, a multi-armed bandit method for scalable surrogate optimization that adaptively allocates inference and evaluations to promising partitions of ultra-large chemical libraries.
Structural studies of human brain‐type creatine kinase complexed with the ADP–Mg2+NO3-–creatine transition‐state analogue complex , volume =
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Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
Introduces BOBa, a multi-armed bandit method for scalable surrogate optimization that adaptively allocates inference and evaluations to promising partitions of ultra-large chemical libraries.