Multi-resolution Bayesian optimization with hierarchical coarse-graining finds molecules that promote lipid bilayer phase separation more strongly than single-resolution BO at the same evaluation budget.
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Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-Graining
Multi-resolution Bayesian optimization with hierarchical coarse-graining finds molecules that promote lipid bilayer phase separation more strongly than single-resolution BO at the same evaluation budget.