Molecular conformer search
Global phase space exploration with BO can be deployed to explore molecular conformer space at high ab initio accuracies.
Efficient Amino Acid Conformer Search with Bayesian Optimization
L. Fang et al., J. Chem. Theory Comput. 17, 3, 1955 (2021)
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
L. Fang et al., J. Chem. Inf. Model. 63, 3, 745 (2023)
