The AM3 Group:

Principal Investigator

Dr. Peichen Zhong

zhongpc[AT]nus.edu.sg

Peichen grew up in Sichuan, the birthplace of the giant panda and a region known for spicy food. He received a BS in Physics from USTC (2018) and a PhD in Materials Science from UC Berkeley (2023) under the supervision of Prof. Gerd Ceder. He then completed postdoctoral work at Lawrence Berkeley National Laboratory (LBNL) and the Bakar Institute of Digital Materials for the Planet (BIDMaP) (co-advised by Profs. Kristin Persson, Bingqing Cheng, and Aditi Krishnapriyan). He joined NUS MSE in July 2025 as an Assistant Professor with Presidential Young Professorship. He is an AI2050 Early Career Fellow at Schmidt Sciences. He enjoys traveling, hot pot, and writing in LaTeX. [LinkedIn, Google Scholar]

Research Fellows

Dr. Junmin Chen

PhD in Materials Science, Tsinghua University

Junmin is a postdoc research fellow specializing in computational chemistry. His research focuses on developing hybrid physics-based AI frameworks to enhance molecular dynamics simulations. He is particularly interested in applying these advanced models to investigate the complex physics of functional polymers and electrolytes. Beyond his research, Junmin enjoys badminton, table tennis, hiking, and photography. [Google Scholar]

Dr. Zihan Zhang

PhD in Physics, Jilin University

Zihan is a postdoc research fellow with a background in computational physics. His research interests include condensed matter physics and the design of materials using crystal structure search methods. He has worked on superconducting hydrides, 2D materials, and superhard materials. He has deep knowledge of superconductivity theory. He enjoys physics, Chinese classical literature, and animation. [Google Scholar]

Dr. Hengye Xiang

PhD in Chemistry, University of Pittsburgh

Hengye is a postdoc research fellow with a background in computational chemistry. His research interests include organic and bioorganic reaction mechanisms, reaction selectivity, and molecular modeling. He has worked on transition-metal catalysis, enzyme catalysis, solvent effects, and reaction dynamics using quantum chemical calculations, molecular dynamics simulations, and machine learning. Beyond research, he enjoys music, watching TV dramas, and playing anime-style games.

Dr. Jiewei Cheng

PhD in Materials Physics & Chemistry, Peking University

Jiewei is a postdoc research fellow with a background in computational materials science. His research interests include designing and understanding novel energy materials, machine learning, and condensed matter physics. He has worked on hydrogen-storage materials, battery cathodes, and non-Hermitian physics. He is particularly interested in exploring unconventional mechanisms and the underlying physics of materials. He enjoys basketball, outdoor activities, fine food, and trying something new. [Google Scholar]

Timothy D. Pook

Research Engineer at NUS

Tim is currently a research engineer in the MSE Department, where he manages and maintains the HPC cluster and other computational resources. He enjoys martial arts and currently trains in Jiu-Jitsu and Judo.

PhD Students

Yicheng Chen

BS/MS from Fudan University (08/2025-)

Yicheng is a PhD student with a background in quantum chemistry and machine learning. He previously worked on using graph neural networks to predict molecular and materials properties and was a research intern at Microsoft AI4Science. He is now exploring how ML can be used in electrochemical and energy storage systems. Outside of research, he enjoys playing video games, especially RPGs.

Xintian Wang (Wendy)

BS/MS from Oxford University (01/2026-)

Wendy is a PhD student with a strong interest in molecular dynamics simulations of solid-state electrolyte materials. She has also worked on projects in batteries and electrocatalysis. Previously, she was a research intern at the AI for Science Institute. She is now applying machine learning potentials and atomistic simulations to explore the properties of energy materials. Outside of research, she enjoys playing the guzheng and traveling.

Xiaoyun Yu (Sheraine)

MS from Hunan University (08/2026-)

Xiaoyun is a PhD student working at the intersection of AI4S, molecular dynamics, and hardware-software co-design. She works on MLIPs, agentic AI workflows, and accelerator architectures, including FPGA and ASIC systems. Outside of work, you’ll usually find her with a good coffee, trying great food, heading outdoors, or dancing.

Zihui Li

MS from Tsinghua University (08/2026-)

Zihui is a PhD student who is passionate about AI and materials science. Her research focuses on using machine learning to study energy materials and accelerate materials discovery. Outside of research, Zihui is a big fan of traveling and exploring different cities. She is also a huge K-pop enthusiast and loves keeping up with her favorite groups.

Hyejeong Song

MS from Korea University (08/2026-)

Hyejeong is a PhD student with a strong interest in AI for materials design and discovery. She has worked on atomistic simulations, machine learning, and multiscale materials modeling, focusing on the predictive design and understanding of electronic materials. Outside of research, she loves traveling and going to concerts and music festivals.

Zixi Xia

BS from USTC (08/2026-)

Zixi is a PhD student in physics with a keen enthusiasm for machine learning for materials discovery. His primary research interests include machine-learning interatomic potentials (MLIPs) and generative models. Outside of work, he enjoys listening to music. Zixi is a PGF awardee.

Visiting Scholars

Mengyi Chen

Visiting PhD student from NUS Math (2026-)

Mengyi is a PhD candidate in the Department of Mathematics at NUS. Her research focuses on applying machine learning to study the macroscopic dynamics of complex systems. She is currently collaborating with our group on understanding and modeling the dynamics of materials systems. Outside of research, she enjoys running and playing the violin.

Fanke Zhou

Undergraduate summer intern (IRIS@NUS)

Fanke is an undergraduate student at the University of Science and Technology of China (USTC). His past research focused on neural-network quantum states (NNQS) in ab initio quantum chemistry using a second-quantized framework. His current interests lie in machine-learning interatomic potentials (MLIPs). Outside of research, he enjoys playing football and watching films.

Changquan Zhao

Visiting PhD student from SJTU GC (2026-)

Changquan is a PhD candidate working in AI for Science from Shanghai Jiaotong University Global College (SJTU GC). His research interests include Bayesian optimization and symbolic regression, with a particular focus on using machine learning to accelerate scientific discovery. Outside of research, he enjoys practicing Brazilian Jiu-Jitsu.