Li Jiahui, Research Assistant Professor at the Faculty of Synthetic Biology, Shenzhen University of Advanced Technology.He focused on multiscale simulations of structure-activity relationships in complex systems. For the rational design and development of functional molecules, building multiscale theoretical models and combining them with artificial intelligence methods to reveal the intrinsic structure-activity relationships in complex systems. Based on research data, exploring the potential of multimodal generative artificial intelligence models in mining structure-activity relationships of complex systems to drive breakthroughs in intelligent research paradigms.

Education Background

2017.08–2022.06, Department of Chemical Engineering, Tsinghua University, PhD.in Chemical Engineering and Technology

2013.08–2017.06, School of Chemical Engineering, East China University of Science and Technology, Bachelor’s in Chemical Engineering and Technology

Professional Experience

2025.1-Present, Research Assistant Professor at the Faculty of Synthetic Biology, Shenzhen University of Advanced Technology

2022.8-2024.12, Postdoctoral Fellow, School of Chemistry and Molecular Engineering, East China University of Science and Technology

Currently, as first author and corresponding author (including co-first author), he has published over 20 papers in journals such asAdv. Mater.,Cell Reports Physical Science,J. Phys. Chem. Lett., andJ. Mater. Chem. A, with a total citation count exceeding 650. Additionally, he serves as a reviewer for journals includingJ. Phys. Chem.and other related publications in physics and chemistry.

Awards and Honors

1.2024 Excellent Poster in the Theoretical and Computational Catalysis Section at the 34th CCS Congress

2.2023 Excellent Poster at the "Intelligent Computing" China Postdoctoral Science Foundation Academic Seminar

3.2021 Yuelu Talent Scholarship at Tsinghua University

4.2017 Outstanding Graduate of Shanghai

5.National Scholarship for 2015, 2016, and 2017

Major Research Projects

1. Secured RMB 300,000 in Youth Science Fund Project from the National Natural Science Foundation of China, January 2024–December 2026, ongoing, principal investigator.

2.Shanghai Municipal Human Resources and Social Security Bureau, Super Postdoctoral Incentive Program, September 2022–September 2024, RMB 300,000, completed, principal investigator.

Representative Publications

1.Xu, Y.^#;Li, J-H.^#; Wu, J.; Li, W.; Yang, Y.; Wu, R.; Fu, Q.; Zhu, M.; Wang, L.; Dai, S.; Liu, P.; Yang, H., Orbital matching mechanism-guided synthesis of Cu-based single atom alloys for acidic CO₂electroreduction.Advanced Materials,2025, 37, 2500343.

2.Li, J-H.^#,*; Hu, Y.^#; Xia, G.^#; Mo, W.^#; Li, B.; Jia, Y.; Gao, Y.^*; Xuan, F.^*; Liu, H.; Lian, C.^*, Coevolution of Large Language Models with Physical Models Boosts Advanced Battery Research.Cell Reports Physical Science,2025, 6, 102553.

3.Li, J.^#; Mao, A.^#;Li, J-H.^*; Liu, H-L.; Lian, C.^*, Evolution of High Spin State Single-Atom Catalyst Active Center in Na-O₂Batteries.Journal of Materials Chemistry A,2024, 15, 24285-24295.

4.Mao, A.^#; Li, J.^#;Li, J-H.^*; Liu, H-L.; Lian, C.^*, Reducing Overpotential of Lithium-Oxygen Batteries by Diatomic Metal Catalyst Orbital Matching Strategy.Journal of Physical Chemistry Letters,2024, 15, 5501-5509.

5.Li, J-H.^#; Wu, J.; Yu, Y-X.^*, Singlet Oxygen Vs.Triplet Oxygen: Functions of 2D-MoO₃Catalysts in Conquering Catastrophic Parasitic-Reactions in Lithium- and Sodium-Oxygen Batteries.Journal of Materials Chemistry A,2021, 9, 10186-10198.

Artificial intelligence methods for the rational design and development of function molecules, and the construction of interpretable structure-activity relationships based on generative intelligent models coevolvedwith physical rules.