70 citations · 83 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 13 cited
Physics-informed active learning for accelerating quantum chemical simulations
Yi-Fan Hou, Lina Zhang, Quanhao Zhang +2
Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the construct…
physics.chem-ph2023★ 70 cited
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou +15
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framewor…