Machine learning accelerated design of bio-inspired catalysts in nitrogen conversion

Dr. Guorong Weng received his Ph.D. in Chemistry in 2023 from the University of California, Santa Barbara, where he conducted research on stochastic electronic-structure theory under the supervision of Vojtech Vlcek. From 2023 to 2025, he carried out postdoctoral research in the Alexandrova group at the University of California, Los Angeles, focusing on theoretical simulations of topological materials for catalytic applications. In January 2026, Dr. Weng joined Macau University of Science and Technology as an Assistant Professor. His research group develops advanced computational methods that integrate artificial intelligence, data-driven techniques, and electronic-structure theory to address challenging problems in chemistry and materials science. Dr. Weng currently serves as a junior editor for AI Agent and is an active peer reviewer for this and other leading journals in the field.

Dr. Weiyi Wang is an Associate Researcher at the Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China. He is currently a member of the research groups of Academician Jinlong Yang and Professor Wei Hu. His primary research interests include theoretical and computational chemistry, computational materials science, and physical chemistry. He has extensive experience in the development of scientific computing software and platforms in his field. In parallel, he has been engaged in theoretical research on computational materials and computational physical chemistry simulations, and has collaborated with various domestic and international experimental groups on theoretical interpretation and simulation of material properties in areas such as photoelectrocatalysis and thermocatalysis. As first/corresponding (including co-corresponding) author, he has published multiple papers in prestigious journals including Nature Communications, Advanced Materials, Journal of the American Chemical Society, and Angewandte Chemie International Edition, among others. To date, he has published over 70 papers indexed in SCI.

Shi-Nan Zhang is an Assistant Researcher at the School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University. He received his Ph.D. from Shanghai Jiao Tong University in 2023 and subsequently conducted postdoctoral research before joining the faculty as an Assistant Researcher in 2025. His research focuses on the design of catalytic materials and energy electrocatalysis, with particular interests in AI- and big data-driven intelligent design of heterogeneous catalysts and their applications in electrocatalysis and electrosynthesis, the development and application of multiscale theoretical simulation methods for heterogeneous catalytic systems, and the design and optimization of electrolyzer technologies. He has published multiple first-author papers in leading international journals, including Nature Communications, Angewandte Chemie International Edition, and ACS Catalysis, and serves as a Young Editorial Board Member of AI Agent.

Shaoqi Zhan, Researcher at Uppsala University. He received his PhD in Theoretical Chemistry from KTH Royal Institute of Technology in 2019 under the supervision of Mårten Ahlquist and Yi Luo. Between 2020 and 2023, he conducted postdoctoral research in first-principles materials modelling at University of California, Riverside (Prof. De-en Jiang), enzymatic reaction dynamics and mechanisms at University of Maryland (Prof. Jana Shen), and simulation and machine-learning-assisted design of supramolecular self-assembly at University of Oxford (Prof. Fernanda Duarte). Since 2024, he has been conducting research at Uppsala University on the rational design of catalysts and reaction mechanisms, spanning metal–ligand complexes, enzymatic catalytic systems, and functional materials. He has authored more than 50 peer-reviewed publications, including over 30 (co)first-author and (co)corresponding-author papers. His work has been published in leading journals such as Nat. Catal., Nat. Chem., JACS, Adv. Mater., ACIE, Joule, Nat. Commun., etc.