师资队伍
plkang@fudan.edu.cn
复旦大学江湾校区化学楼A3069室
研究兴趣
人工智能引导的新材料与催化剂的理性设计
神经网络势函数方法的发展与应用
增强采样方法开发
学习工作经历
2013.9-2017.6复旦大学化学系，学士
2017.9-2022.6复旦大学化学系，博士
2022.10-2026.2意大利技术研究院，博士后
2026.3起复旦大学化学系，助理教授
代表性论文或专著
Peilin Kang#; Jintu Zhang#; Enrico Trizio; Tinjun Hou*; Michele Parrinello*. Committors without Descriptors. J. Chem. Theory Comput., 2026. 22, 4, 1613–1620 https://doi.org/10.1021/acs.jctc.5c01848
Enrico Trizio#; Peilin Kang#*; Michele Parrinello*. Everything everywhere all at once: a probability-based enhanced sampling approach to rare events. Nat. Comput. Sci., 2025. 5, 582-591 https://doi.org/10.1038/s43588-025-00799-5
Peilin Kang; Enrico Trizio; Michele Parrinello*. Computing the committor with the committor to study the transition state ensemble. Nat. Comput. Sci., 2024. 4, 451-460 https://doi.org/10.1038/s43588-024-00645-0
Pei-Lin Kang; Zheng-Xin Yang; Cheng Shang*; Zhi-Pan Liu*. Global Neural Network Potential with Explicit Many-body Functions for Improved Descriptions of Complex Potential Energy Surface, J. Chem. Theory Comput., 2023, 21, 7972 https://doi.org/10.1021/acs.jctc.3c00873
Pei-Lin Kang; Yun-fei Shi; Cheng Shang*; Zhi-Pan Liu*. Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity. Chem. Sci, 2022, 13, 8148. https://doi.org/10.1039/D2SC02107B
Pei-Lin Kang; Zhi-Pan Liu*. Reaction Prediction via Atomistic Simulation: From Quantum Mechanics to Machine Learning. iScience 2021, 24 (1), 102013. https://doi.org/10.1016/j.isci.2020.102013.
Pei-Lin Kang; Cheng Shang*; Zhi-Pan Liu*. Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description. Chin. J. Chem. Phys. 2021, 34 (5), 583–590. https://doi.org/10.1063/1674-0068/cjcp2108145.
Pei-Lin Kang; Cheng Shang*; Zhi-Pan Liu*. Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration. Acc. Chem. Res. 2020, 53 (10), 2119–2129. https://doi.org/10.1021/acs.accounts.0c00472.
Pei-Lin Kang; Cheng Shang*; Zhi-Pan Liu*. Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling. J. Am. Chem. Soc. 2019, 141 (51), 20525–20536. https://doi.org/10.1021/jacs.9b11535.
