2 papers
physics.chem-ph2026
Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems
Xiao Zhu, Srinivasan S. Iyengar
Accurate ab initio molecular dynamics (AIMD) simulations of complex, fluxional chemical systems are severely limited by the high computational scaling of correlated electronic stru…
cs.LG2024
A large language model-type architecture for high-dimensional molecular potential energy surfaces
Xiao Zhu, Srinivasan S. Iyengar
Computing high-dimensional potential energy surfaces for molecular systems and materials is considered to be a great challenge in computational chemistry with potential impact in a…