DigMethpy: An AI‑Driven Digital Catalysis Platform for Industrial Decarbonization of Hydrogen Production from Natural Gas Pyrolysis

Pengfei Ou is an Assistant Professor in the Department of Chemistry at the National University of Singapore (NUS). He is also a member of the NUS Institute for Artificial Intelligence and the Centre for Hydrogen Innovations, and has been awarded the Presidential Young Professorship. He previously worked as a researcher at Northwestern University in the United States and conducted postdoctoral research at the University of Toronto in Canada. His research focuses on computational catalysis and artificial intelligence, aiming to accelerate catalyst discovery and mechanistic understanding. Since establishing his independent research group in 2024, he has published multiple high-impact papers as the corresponding author in journals such as Nature Synthesis, Nature Communications, and Advanced Energy Materials, among others. He also has extensive experience in industry collaboration, having worked closely on research projects with globally renowned companies and government agencies including TotalEnergies, Fujitsu, BP, and DSO Singapore. To date, he has published 110 peer-reviewed papers, with over 7,500 total citations and an h-index of 41. His honors include the NUS Presidential Young Professorship (2024), the Climate Positive Energy “Rising Stars in Sustainable Energy” Postdoctoral Fellowship (2022), and the Chinese Government Award for Outstanding Self-Financed Students Abroad (2021).

Dr. Di Zhang is an Assistant Professor at Tohoku University, Japan. He received his Ph.D. from Shanghai Jiao Tong University in 2021 and was selected for the China Postdoctoral Innovative Talent Support Program (2021). He has long been engaged in theoretical research on the design of energy materials for catalysis, batteries, and related areas. His main research interests include the development of computational materials theory and artificial intelligence methods, theoretical modeling and prediction of electrocatalytic processes, and the design and development of advanced hydrogen energy materials. He has served as principal investigator for projects funded by the Postdoctoral Innovative Talent Support Program and the National Natural Science Foundation of China (Young Scientists Fund), among others, and has participated in more than ten projects including key R&D program topics/subtopics. He has published over 60 SCI-indexed papers as first author in journals such as Nature Communications, JACS, Energy & Environmental Science, and Advanced Materials, and serves as a Young Editorial Board Member for journals including AI Agent and AI for Materials.

Dr. Yuanzheng Chen is a Distinguished Research Fellow and Doctoral Supervisor at the School of Physical Science and Technology, Southwest Jiaotong University. He earned his Ph.D. from Jilin University and subsequently conducted postdoctoral research at the Beijing Computational Science Research Center and the National University of Singapore. His primary research focuses on data-driven material structure design and new energy materials. He has achieved a series of innovative results in areas such as material properties under extreme high-temperature or high-pressure conditions, catalytic properties under non-adiabatic conditions, and AI-driven molten catalyst design. He has published over 60 papers in internationally renowned academic journals including Nat. Comm., Angew. Chem. Int. Ed., ACS Nano, Adv. Sci., ACS Catal., et al. He also serves as a Youth Editorial Board Member for journals such as AI & Materials and AI Agent.