70 citations · 124 across the 4 of their papers we have counts for
4 papers
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…
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…
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…