2 papers
cs.LG2026
Hessian-informed machine learning interatomic potential towards bridging theory and experiments
Bangchen Yin, Jian Ouyang, Zhen Fan +7
Local curvature of potential energy surfaces is critical for predicting certain experimental observables of molecules and materials from first principles, yet it remains far beyond…
cs.LG2025
AlphaNet: Scaling Up Local-frame-based Atomistic Interatomic Potential
Bangchen Yin, Jiaao Wang, Weitao Du +9
Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we…