3 papers
physics.chem-ph2024
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
Yunyang Li, Yusong Wang, Lin Huang +7
Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem…
cs.LG2024
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction
He Zhang, Chang Liu, Zun Wang +5
Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its…
q-bio.QM2024
Flow: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching
Shaoning Li, Yusong Wang, Mingyu Li +4
Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions…