Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials
Abstract
Abstract Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has accelerated materials discovery, current approaches remain constrained by fragmented data, limited physical consistency, and weak integration with experimental validation. Here, we propose a unified framework that integrates coherent data infrastructure, physics-grounded modeling, and AI-driven inverse design within a closed-loop discovery paradigm. By constraining optimization with thermodynamics, kinetics, uncertainty, provenance, and experimental feedback, this approach enables adaptive, physically consistent optimization, thereby establishing a pathway toward autonomous, digital-twin-enabled discovery of HSMs.
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Authors: Seong‐Hoon Jang, Yiwen Yao, Chuanyu Liu, Linda Zhang, Di Zhang, Xue Jia, Hung Ba Tran, Eric Jianfeng Cheng, Ryuhei Sato, Yusuke Ohashi, Toyoto Sato, Yusuke Hashimoto, Mark Allendorf, Nongnuch Artrith, Marcello Baricco, Andreas Borgschulte, Darren P. Broom, Ang Cao, Benjamin W. J. Chen, Lixin Chen, Ping Chen, Eun Seon Cho, Stefano Deledda, Zhao Ding, Martin Dornheim, Michael Felderhoff, Y. Filinchuk, George E. Froudakis, Mingxia Gao, Thomas Gennett, Zaiping Guo, Ikutaro Hamada, Jason Hattrick-Simpers, Bjørn C. Hauback, Michael Hirscher, Torben R. Jensen, Baohua Jia, Hyoung Seop Kim, Takahiro Kondo, Kentaro Kutsukake, Xiao-Yan Li, Tongliang Liu, Piao Ma, Jianfeng Mao, Rana Mohtadi, Hyunchul Oh, Mark Paskevicius, Chris J. Pickard, Astrid Pundt, Anibal Ramirez-Cuesta, Hiroyuki Saitoh, Kaihang Shi, Aloysius Soon, Chenghua Sun, Chris Wolverton, Hiroshi Yabu, Weijie Yang, Zhenpeng Yao, Xuebin Yu, Jianxin Zou, Hu S, Panpan Zhou, Xi Lin, Zhigang Hu, Zhenhao Zhou, Pengfei Ou, Jiayu Peng, Shin-ichi Orimo, Hao Li
Institutions: Shanghai Jiao Tong University, University of Tsukuba, The University of Sydney, Fudan University, Swinburne University of Technology, University at Buffalo, State University of New York, The University of Adelaide, The University of Osaka, University of Nottingham, University of Toronto, University of Chinese Academy of Sciences, Yonsei University, Zhejiang University, Korea Advanced Institute of Science and Technology, The University of Tokyo, National University of Singapore, Washington University in St. Louis, Chongqing University, City University of Hong Kong, Curtin University, Northwestern University, University of Cambridge, Tohoku University, Tohoku University Hospital, Aarhus University, Nagoya University, Department of Medical Sciences, University of Turin, RMIT University, University of Crete, University of Tokyo Hospital, Utrecht University, Colorado School of Mines, Pohang University of Science and Technology, Chinese Academy of Engineering, Karlsruhe Institute of Technology, Ulsan National Institute of Science and Technology, North China Electric Power University, Oak Ridge National Laboratory, Max-Planck-Institut für Kohlenforschung, Hiden Analytical (United Kingdom), Toyota Motor Corporation (Switzerland), Max Planck Institute for Solid State Research, Museum of Japanese Art Yamato Bunkakan, Carrier (United States), Institute of High Performance Computing, Institut für Energie- und Umweltforschung Heidelberg, Universitas Islam Negeri Palangka Raya, Suzhou Industrial Park Institute of Services Outsourcing, National Institutes for Quantum Science and Technology