Yi-Fan Hou

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al. · Journal of Chemical Theory and Computation · 2024 · 55 citations · Full text

Engineering, Machine Learning, Computational Chemistry +17

Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral · Journal of Chemical Theory and Computation · 2023 · 24 citations

Engineering, Machine Learning, Computational Chemistry +20

MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

Lina Zhang, Sebastian V. Pios, Mikołaj Martyka et al. · Journal of Chemical Theory and Computation · 2024 · 23 citations · Full text

A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials

Min Lin, Jing-Fang Xiong, Mintao Su et al. · Chemical Science · 2022 · 18 citations · Full text

Energy-conserving molecular dynamics is not energy conserving

Lina Zhang, Yi-Fan Hou, Fuchun Ge et al. · Physical Chemistry Chemical Physics · 2023 · 17 citations · Full text