30 citations · 170 across the 22 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2022★ 23 cited
Reliable emulation of complex functionals by active learning with error control
Xinyi Fang, Mengyang Gu, Jianzhong Wu
A statistical emulator can be used as a surrogate of complex physics-based calculations to drastically reduce the computational cost. Its successful implementation hinges on an acc…
physics.chem-ph2021★ 10 cited
Efficient force field and energy emulation through partition of permutationally equivalent atoms
Hao Li, Musen Zhou, Jessalyn Sebastian +2
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics…