Chenxing Liang
CS Ph.D. Student, Texas A&M University
cxliang [AT] tamu.edu
Bio
I am currently a 2nd-year Ph.D. student in Computer Science at Texas A&M University, advised by Prof. Shuiwang Ji in the DIVE Laboratory, working on geometric deep learning, equivariant neural networks, machine learning interatomic potentials, and AI for quantum chemistry (e.g., electron density and Hamiltonian prediction). [CV]
Before joining TAMU, I researched at UT Austin at the interface of deep learning and ab initio simulation—from water and proton transport in carbon nanotubes to fluid dynamics on twisted bilayer graphene. My work spans quantum chemistry, molecular dynamics, and materials modeling, with publications in venues including Nature Materials and ACS Nano. I received my M.S. from UT Austin in 2023 and my B.E. from Xi'an Jiaotong University in 2020.
Publications [Google Scholar]
* indicates equal contribution.2026
Spin-Weighted Spherical Harmonics Enable Complete and Scalable E(3)-Equivariant Networks
Chenxing Liang*, Yuchao Lin*, Andrii Kryvenko*, Wendi Yu, Chuan Li, Jianwen Xie, Xiaofeng Qian, Shuiwang Ji
arXiv preprint, 2026
2025
Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics
Lianhao Zhou, Hongyi Ling, Cong Fu, Yepeng Huang, Michael Sun, Wendi Yu, Xiaoxuan Wang, Xiner Li, Xingyu Su, Junkai Zhang, Xiusi Chen, Chenxing Liang, Xiaofeng Qian, Heng Ji, Wei Wang, Marinka Zitnik, Shuiwang Ji
arXiv preprint, 2025
Generative Quasi-Continuum Modeling of Confined Fluids at the Nanoscale
Bugra Yalcin, Ishan Nadkarni, Jinu Jeong, Chenxing Liang, Narayana R. Aluru
arXiv preprint, 2025
2024
Molecular Transport Enhancement in Pure Metallic Carbon Nanotube Porins
Yuhao Li*, Zhongwu Li*, Rahul Prasanna Misra*, Chenxing Liang*, Alice J. Gillen, Sidi Zhao, Jobaer Abdullah, Ted Laurence, Jeffrey A. Fagan, Narayana R. Aluru, Daniel Blankschtein, Aleksandr Noy
Nature Materials (Nat. Mater.), 2024
Tuning Interfacial Water Friction through Moiré Twist
Chenxing Liang, Narayana R. Aluru
ACS Nano, 2024
Data-Driven Molecular Dynamics Simulation of Water Isotope Separation Using a Catalytically Active Ultrathin Membrane
Jinu Jeong, Chenxing Liang, Narayana R. Aluru
Physical Chemistry Chemical Physics (PCCP), 2024
Design and Assessment of Highly Stable Norfloxacin/Ca-Montmorillonite (STx-1b) as Oral Beads
Po-Hsiang Chang, Chenxing Liang, Yating Yang, Yaqi Wen, Cheng-I Lee, Juin-Yen Ho, Chien-Yen Chen, Yu-Min Tzou
Applied Clay Science, 2024
2023
Structural and Dynamical Properties of H2O and D2O under Confinement
Chenxing Liang, Archith Rayabharam, Narayana R. Aluru
The Journal of Physical Chemistry B (J. Phys. Chem. B), 2023
From Ab Initio to Continuum: Linking Multiple Scales Using Deep-Learned Forces
Haiyi Wu, Chenxing Liang, Jinu Jeong, Narayana R. Aluru
The Journal of Chemical Physics (J. Chem. Phys.), 2023
2021
Continuous Trapping of Bacteria in Non-Newtonian Blood Flow Using Negative Dielectrophoresis with Quadrupole Electrodes
Qinlong Ren, Chenxing Liang, Zexiao Wang, Zhiguo Qu
Journal of Physics D: Applied Physics (J. Phys. D), 2021
2020
Insulator-Based Dielectrophoretic Antifouling of Nanoporous Membrane for High Conductive Water Desalination
Qinlong Ren, Chenxing Liang
Desalination, 2020
Vitæ
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Texas A&M University Sep 2025 - nowPh.D. in Computer Science
Advisor: Prof. Shuiwang Ji -
TSMC May 2025 - Aug 2025
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University of Texas at Austin Sep 2023 - Aug 2025Ph.D. in Mechanical Engineering (Computational Material)
Transferred to Computer Science at Texas A&M University -
University of Texas at Austin Aug 2020 - Aug 2023M.S. in Mechanical Engineering (Computational Material)
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Xi'an Jiao Tong University Sep 2016 - Aug 2020B.E. Student in Energy & Power Engineering