Chao Xu

12PUBLICATIONS
17CO-AUTHORS
Computational chemistryElemental semiconductorsSemi- and unsupervised learningMathematical aspects of classical mechanics, quantum mechanics and quantum information theoryNeural networks
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Publications (12)

|Apr 29, 2026
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation.

|Dec 05, 2025
Exploration of High-Entropy Layered Oxides with Ultrahigh Rate Performance for Sodium-Ion Batteries.

Yizhong Chi, Hongkun Tan, Chao Xu

|Sep 13, 2024
Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation.

Yifei Zhu, Jiawei Peng, Chao Xu

|Nov 30, 2023
Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations.

Yutai Zhang, Chao Xu, Zhenggang Lan

|Dec 13, 2022
Trajectory Propagation of Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian Using Machine Learning.

Kunni Lin, Jiawei Peng, Chao Xu

|Oct 03, 2022
Automatic Evolution of Machine-Learning-Based Quantum Dynamics with Uncertainty Analysis.

Kunni Lin, Jiawei Peng, Chao Xu

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Frequent Collaborators

7 joint publications

Zhenggang Lan

5 joint publications

Fenglong Gu

3 joint publications

Kunni Lin

2 joint publications

Chaoyuan Zhu