4 citations · 4 across the 1 of their papers we have counts for
Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2022
Molecular conformer search with low-energy latent space
Xiaomi Guo, Lincan Fang, Yong Xu +4
Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as…
physics.comp-ph2020★ 4 cited
Efficient Cysteine Conformer Search with Bayesian Optimization
Lincan Fang, Esko Makkonen, Milica Todorovic +2
Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determ…