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Author

Qian-Yu Zheng

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Preprint Oct 2026

LATHE: LAnguage-driven Toolkit for Hypothesis-based crystal Editing

Manipulating crystal structures towards targeted geometric properties or symmetry constraints is a longstanding challenge. Existing computational frameworks fall short: LLMs have poor spatial awareness and operate at coarse granularity in the token space, while diffusion- and gradient-based structure generation approac...

Qian-Yu Zheng, Shu-Yi Jia, Victor Fung · 0 citations
Open access Aug 2026

Improving Reliability of Machine Learning Interatomic Potentials with Physics-Informed Pretraining

This work presents a physics-informed pretraining strategy that leverages simple empirical potentials to improve the robustness and stability of MLIPs for MD simulations and demonstrates that this physics-informed pretraining consistently improves both prediction accuracy as well as stability in MD.

Qian-Yu Zheng, Victor Fung · 0 citations

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