2 papers
physics.chem-ph2026
Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory
Siqi Chen, Zhiqiang Wang, Yili Shen +8
Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. Howeve…
cond-mat.mtrl-sci2024
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
Siqi Chen, Zhiqiang Wang, Xianqi Deng +8
Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum me…