Zhe Liu

Hi!

I do machine learning research. I work closely with the AI for Science team at ByteDance.

Meanwhile, I am pursuing my Ph.D. in Theoretical Chemistry at UW-Madison. I am interested in quantum dynamics and molecular dynamics.

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Zhe Liu

Selected Research

Full list on Google Scholar

Towards A Universally Transferable Acceleration Method for Density Functional Theory
Zhe Liu, Yuyan Ni, Zhichen Pu, Qiming Sun, Siyuan Liu, Wen Yan
The Fourteenth International Conference on Learning Representations (ICLR 2026)
TL;DR: We propose using Graph Neural Networks to learn electron density. This approach exhibits superior transferability in various aspects. A follow-up work is currently in preparation.
[ arXiv ] [ OpenReview ] [ Code (huggingface) ]
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
Zhe Liu, Zehua Chen, Yang Yang
The Journal of Physical Chemistry Letters (J. Phys. Chem. Lett.)
TL;DR: We developed a new nonadiabatic dynamics method that efficiently incorporates nuclear quantum effects.
[ PDF ] [ arXiv ] [ Code (baseline implementation) ]