30 citations · 33 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2023★ 3 cited
Overcoming the Size Limit of First Principles Molecular Dynamics Simulations with an In-Distribution Substructure Embedding Active Learner
Lingyu Kong, Jielan Li, Lixin Sun +7
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexi…
physics.chem-ph2023★ 30 cited
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Shuxin Zheng, Jiyan He, Chang Liu +15
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not fun…