Author

Lei Shen

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Preprint Oct 2026

Foundation-Model Supervision of Distilled Potentials for Million-Atom Molecular Dynamics

Machine-learned interatomic potentials distilled from foundation models enable fast large-scale molecular dynamics (MD), but they can fail locally in chemical environments that their training data did not sample. System-averaged error metrics and small random audits often miss such sparse or isolated failures. Here we...

Xiao-Qing Liu, Yang-Shuai Wang, Lei Shen · 0 citations

Jul 2026

A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

The reactivity of lithium-metal electrolytes arises from the interplay of molecular functional groups, Li$^+$ solvation, and salt-anion participation. This interplay operates through the redistribution of electron density across donor, anion, and cation centers, which is most directly read out from the electronic struc...

Ming-Kang Liu, Hui-Ze Yu, Yan-Bin Gao et al. · arXiv.org · 0 citations