2 papers
cond-mat.mtrl-sci2026
LATHE: LAnguage-driven Toolkit for Hypothesis-based crystal Editing
Qianyu Zheng, Shuyi Jia, Victor Fung
Manipulating crystal structures towards targeted geometric properties or symmetry constraints is a longstanding challenge. Existing computational frameworks fall short: LLMs have p…
cond-mat.mtrl-sci2026
Improving Reliability of Machine Learned Interatomic Potentials With Physics-Informed Pretraining
Qianyu Zheng, Victor Fung
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency.…