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.
Open Babel: An open chemical toolbox , volume =
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Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.
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