Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-Graining

Chem. Sci., 2025, Accepted Manuscript DOI: 10.1039/D5SC03855C, Edge Article Luis J. Walter, Tristan Bereau Molecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening methods. To approach chemical space...