most citedOvercoming the Size Limit of First Principles Molecular Dynamics Simulations with an In-Distribution Substructure Embedding Active Learner

3 citations · 3 across the 1 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2024

MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

Han Yang, Chenxi Hu, Yichi Zhou +19

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions p…

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…