30 citations · 30 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
Junhong Li, Kaisheng Song, Hua Guo +1
Permutation invariant polynomials (PIPs), together with related polynomial-based invariant descriptors such as fundamental invariants (FIs), are widely used in constructing high-fi…
physics.chem-ph2024
OH-Formation Following Vibrationally Induced Reaction Dynamics of HCOO
Kaisheng Song, Meenu Upadhyay, Markus Meuwly
The reaction dynamics of HCOO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surf…
physics.chem-ph2023★ 30 cited
PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics Simulations
Kaisheng Song, Silvan Käser, Kai Töpfer +2
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed…