Profile

  Professor Bing Huang (group website https://bhuang.whu.edu.cn) received his B.S. degree in June 2009 and Ph.D. degree in June 2015 from Wuhan University, Wuhan, China, where he studied and developed reactivity theories about solid surfaces under the supervision of Prof. Zhuang Lin. Subsequently, he carried out postdoctoral research at the Department of Chemistry, University of Basel, in collaboration with Prof. Anatole von Lilienfeld, while shifting his research interests towards the development of machine learning models and methods in quantum chemistry to explore compound space. Since 2021, he moved with Anatole to the Department of Physics at the University of Vienna, Austria, to continue his postdoctoral research, and in March 2024, he joined Wuhan University to establish an independent group (under the large team of the Laboratory of Hydrogen Electrochemistry, led by Prof. Lin Zhuang), with research interests in the areas of chemical space exploration and molecular inverse design, theoretical and computational chemistry methods combined with machine learning, electronic structure theory and calculations, conceptual density functional theory (e.g. reactivity theory), and theoretical studies of surface catalysis and electrocatalysis. 

  Currently, he has published more than 30 scientific papers, among which many papers have been published as first author and/or corresponding author in several high-impact scientific journals, including Science & Nat. Chem. His scientific papers have been cited more than 3100 times, and his personal H-factor is 22.

Selected publications:

(1) Bing Huang*, Guido Falk von Rudorff*, and O. Anatole von Lilienfeld*. “The central role of density functional theory in the AI age”, Science 381, no. 6654 (2023): 170-175. (see URL) 

(2) Bing Huang, and O. Anatole Von Lilienfeld. “Ab Initio Machine Learning in Chemical Compound Space”, Chemical Reviews 121, no. 16 (2021): 10001-10036. (see URL)

(3) Bing Huang, and O. Anatole von Lilienfeld. “Quantum machine learning using atom-in-molecule-based fragments selected on the fly”, Nature Chemistry 12, no. 10 (2020): 945-951. (see URL) (highlighted by chemistryworld, see URL)

(4) B. Huang, L. Xiao, J. Lu, L. Zhuang, “Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts”, Angewandte Chemie International Edition, 2016, 55, 6239-6243. (see URL) (hot paper, see URL)

(5) B. Huang, L. Zhuang, L. Xiao, J. Lu, “Bond-Energy Decoupling: Principle and Application to Heterogeneous”, Chemical Science, 2013, 4, 606-611. (hot paper, see URL)

(6) Bing Huang, and O. Anatole von Lilienfeld. “Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity”,  Journal of Chemical Physics, 2016, 145, 161102 (see URL)