Li Lei

Dr. Li Lei is an Associate Professor and doctoral supervisor in the Department of Materials Science and Engineering at the Southern University of Science and Technology (SUSTech). He holds a BS from the University of Science and Technology of China and a PhD in Chemistry (2016) from the University of Nebraska-Lincoln. From 2016-2020, he conducted postdoctoral research with Prof. Graeme Henkelman at the University of Texas at Austin, where he developed the machine-learning software package PyAMFF.

• Education: BS (Materials Science, USTC), PhD (Chemistry, UNL)
• Affiliation: Southern University of Science and Technology, Shenzhen Peacock Plan Category B Talent

Research Focus:
His work bridges computational method development and catalytic mechanism discovery through:

• Machine learning algorithms for force field training
• Long-timescale dynamics simulations of nanomaterials
• Saddle-point searching methods for reaction pathways
• Monte Carlo-based catalyst optimization
• Development of catalytic reaction databases

His recent publications in JACS, Nat. Commun., and ACS Catalysis demonstrate expertise in:

• Machine learning-enhanced molecular dynamics
• Electrochemical catalyst design (ORR/OER)
in situ reaction mechanism analysis
• Atomic-scale electrostatic modeling

Scientific Contributions:
- Led development of PyAMFF machine learning potential framework
- Published 27+ SCI papers in top-tier journals
- Collaborated with leading computational chemists (Henkelman, Zeng, Francisco)

Awards:

• Shenzhen Peacock Plan Category B Talent

Contact:
Office: 5th Floor, North Building, College of Engineering, SUSTech
Phone: 0755-88015040
Email: lil33@sustech.edu.cn | lei.li@sustech.edu.cn