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RESEARCH PAPER · Angewandte Chemie International Edition · 2026

Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models

Di Zhang, Yuanzheng Chen, Chuanyu Liu, Y. H. Liu, Hongliang Xin, Jiayu Peng, Pengfei Ou, H. C. Li

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Accelerating Catalyst Materials Discovery With Large Artificial Intelligence ModelsOriginalA closed-loop framework for descriptor-empowered exploration of high-activity Co-based quaternary molten alloy catalysts for methane pyrolysis0A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides8A workflow-centric review of artificial intelligence in solid-state hydrogen storage: toward trustworthy AI for materials design0Operando surface reconstruction steers the electrochemical CO 2 reduction behaviors0Towards an artificial intelligence ecosystem for performance-driven polymer design1AI agents: opportunity, hype, and the way through6Materials Databases: Foundations of Modern Digital Materials12The rise of the digital materials ecosystem5On-premise AI agents: a future foundation for education, academia, and industry4DigMethpy: an AI-empowered digital catalysis platform for methane pyrolysis molten catalyst design3Common structural motifs of Fe-species at paired Al sites in MFI, FER, and FAU zeolites for DeNOx applications0From unstructured to structured: opportunities, risks and engineering practices for LLM-based data extraction in chemistry and materials4Electrochemical Conversion of Inert Small Molecules for Sustainable Chemistry0Development of AI-eChemist Laboratory2Observation and characterization of vacancy defects in catalytic materials0Balanced Electron Donation Governs Adsorption Site Selection in CO2 Electroreduction to HCOOH on Transition Metal-Doped Magnesium Oxides0From prediction to realization: large language models and AI agents for inorganic materials discovery1Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials2AI agents for MOFs and COFs discovery0Electrooxidation of 5-(Hydroxymethyl)furfural to 2,5-Furandicarboxylic Acid: A Comprehensive Interplay between Mechanistic Understanding and Advanced Catalyst Design0Regulation of Metal Phthalocyanine Performance in Transfer Hydrogenation via Ligand Engineering: Machine Learning‐Assisted Rational Design0Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery0Digital hydrogen platform (DigHyd): a rigorously curated database for hydrogen storage materials empowered by AI-assisted literature mining2Generative AI for atomistic nanomaterial reconstruction: from static structures to conditioned ensembles0Pareto Optimization of a Cobalt Carbide Catalyst for Syngas Conversion: Balancing Activity and Selectivity via Interpretable Active Learning0Ammonia splitting at the crossroads of advanced chemistry and industry 4.0/5.00Machine‐Learning‐Powered Screening of CuNi@FeO Electrocatalyst for Nitrate‐to‐Ammonia Conversion in Industrial Wastewater Concentrate0Water-Dispersible Nanocrystal Assemblies: From Synthesis to Energy Catalysis Applications0Cobalt‐Based Electrocatalysts for Nitrate/Nitrite Reduction to Ammonia: Multiscale Design of Active Sites, Frameworks, and Interfaces0Design Strategies and Advanced Research Methodologies of Iron‐Group Transition Metal Electrocatalysts Toward Efficient Hydrogen Evolution in Water Splitting0Explicit Spin Regulation as an Emerging Design Paradigm in Heterogeneous Catalysis0Integrating machine learning-aided catalyst discovery and process electrification for decarbonizing platform chemicals0

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  1. A closed-loop framework for descriptor-empowered exploration of high-activity Co-based quaternary molten alloy catalysts for methane pyrolysis

    Chemical Science · 2026-01-01

    H F Liu, Zihao Cheng, X.L. Huang, Yangdong He, Wenhan Wang, Wei Yang, Jinwen Li, Zhaoyu Huang, Dong Zhao, Junmei Du, Teli Lin, Seok Ki Kim, H. C. Li, Yongliang Tang, Y L Chen

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  2. A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides

    Chemical Science · 2026-01-01

    Seong‐Hoon Jang, Di Zhang, Xue Jia, Hung Ba Tran, Linda Zhang, Ryuhei Sato, Yusuke Hashimoto, Yusuke Ohashi, Toyoto Sato, K. Konno, Shin‐ichi Orimo, Hao Li

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  3. A workflow-centric review of artificial intelligence in solid-state hydrogen storage: toward trustworthy AI for materials design

    Journal of Materials Chemistry A · 2026-01-01

    Jianghao Cai, Junming Huang, Kang Ma, Yutian Zhuang, Junwei Zhao, Kai Ma, Shuai Dong, Wenfeng Fu, Zhengyang Gao, Weijie Yang

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  4. Operando surface reconstruction steers the electrochemical CO 2 reduction behaviors

    Chemical Communications · 2026-01-01

    Zhongyuan Guo, C.P. Chen, Yuhang Wang, Yiming Lu, Tingyu Lu, Di Zhang, Jiang Xu, Hao Li

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  5. Towards an artificial intelligence ecosystem for performance-driven polymer design

    Polymer Chemistry · 2026-01-01

    Jie Zhu, Dong Wu, Zhao‐Yan Sun, H. C. Li, Xiayun Huang, Zhihong Nie

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  6. AI agents: opportunity, hype, and the way through

    AI Agent · 2026-03-27

    Chaoyue Zhao, H. C. Li

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  7. Materials Databases: Foundations of Modern Digital Materials

    Precision Chemistry · 2026-03-27

    Yutian Zhuang, Xiaojin Yang, Chenyi Zhang, Xue Jia, Di Zhang, Mingzhe Li, Tongao Yao, Jiayu Peng, Zhengyang Gao, Weijie Yang, H. C. Li

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  8. The rise of the digital materials ecosystem

    AI Agent · 2026-04-14

    Adesh Rohan Mishra, Jenedith Pascasio, Jonathan Yang, Wan-Lu Li

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  9. On-premise AI agents: a future foundation for education, academia, and industry

    AI Agent · 2026-04-27

    Hang Yin

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  10. DigMethpy: an AI-empowered digital catalysis platform for methane pyrolysis molten catalyst design

    AI Agent · 2026-05-13

    Zihao Cheng, X.L. Huang, Hangwei Liu, Junmei Du, Piao Ma, Hang Yin, Di Zhang, Hao Li, Yuanzheng Chen

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  11. Common structural motifs of Fe-species at paired Al sites in MFI, FER, and FAU zeolites for DeNOx applications

    Molecular Catalysis · 2026-05-14

    V. A. Koveza, E. O. Kuziuberdina, Олег Валерьевич Потапенко

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  12. From unstructured to structured: opportunities, risks and engineering practices for LLM-based data extraction in chemistry and materials

    AI Agent · 2026-06-03

    Weijian Chen, Haoxiang Xu, Daojian Cheng

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  13. Electrochemical Conversion of Inert Small Molecules for Sustainable Chemistry

    Chinese Journal of Chemistry · 2026-07-08

    Z Zhang, Zuxin Wen, Yixin Chen, Shuya Hao, C Chen, Xianbiao Fu, Gengfeng Zheng, Shuangyin Wang, Ning Yan, Dehui Deng

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  14. Development of AI-eChemist Laboratory

    AI Agent · 2026-08-06

    Yicheng Tan, Lunbo Chen, Xiangyi Shan, Yuanhua Tu, Pengfei Wang, Jianan Xu, Han Gao, Min Zhou

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  15. Observation and characterization of vacancy defects in catalytic materials

    Academia Catalysis · 2026-08-06

    Xintong Zhou, Shilong Xiong, Chang-Jun Liu

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  16. Balanced Electron Donation Governs Adsorption Site Selection in CO2 Electroreduction to HCOOH on Transition Metal-Doped Magnesium Oxides

    The Journal of Physical Chemistry Letters · 2026-08-08

    Shangqing Zhao, Yuhang Wang, Songbo Ye, Heng Liu, Xue Jia, Linda Zhang, Bo Da, Qiang Wang, Huiling Zheng, Hao Li, Wen-Ying Li

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  17. From prediction to realization: large language models and AI agents for inorganic materials discovery

    Chemical Synthesis · 2026-08-13

    Lionel Sebastian Veiga, Di Zhang, Tingyu Lu, Yiming Lu, Hao Li

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  18. Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials

    ACS Energy Letters · 2026-08-14

    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 D. 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, Zhu Ding, Martin Dornheim, Michael Felderhoff, Yaroslav E. Filinchuk, George E. Froudakis, Mingxia Gao, Thomas Gennett, Zaiping Guo, Ikutaro Hamada, Jason R. 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 Javier Ramirez-Cuesta, Hiroyuki Saitoh, Kaihang Shi, Aloysius Soon, Chenghua Sun, Chris M. 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

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  19. AI agents for MOFs and COFs discovery

    AI Agent · 2026-08-17

    Jiayu Yu, Zihao Jiang, Donglin He

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  20. Electrooxidation of 5-(Hydroxymethyl)furfural to 2,5-Furandicarboxylic Acid: A Comprehensive Interplay between Mechanistic Understanding and Advanced Catalyst Design

    ACS Catalysis · 2026-08-19

    Yingxin Zhang, Jiaxuan Wang, Qiuju Fu, Pan Chen, Jingyun Ma, Jianxing Shen, Xuebo Zhao

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  21. Regulation of Metal Phthalocyanine Performance in Transfer Hydrogenation via Ligand Engineering: Machine Learning‐Assisted Rational Design

    ChemistrySelect · 2026-09-01

    Peng Wu, Dai-Cai Jiang, Ya‐Lin Li, Le‐Ju Li, Hao Ma, Xuefen Liu, Shu‐Ping Luo

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  22. Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

    Advanced Functional Materials · 2026-09-03

    Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li

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  23. Digital hydrogen platform (DigHyd): a rigorously curated database for hydrogen storage materials empowered by AI-assisted literature mining

    Applied Physics A · 2026-09-04

    Seong‐Hoon Jang, Di ZHANG, Xue Jia, Hung Ba Tran, Linda Zhang, Ryuhei Sato, Yusuke Hashimoto, Toyoto Sato, K. Konno, Shin‐ichi Orimo, Hao Li

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  24. Generative AI for atomistic nanomaterial reconstruction: from static structures to conditioned ensembles

    AI Agent · 2026-09-16

    Kairui Liang, Xiaoyan Li

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  25. Pareto Optimization of a Cobalt Carbide Catalyst for Syngas Conversion: Balancing Activity and Selectivity via Interpretable Active Learning

    Industrial & Engineering Chemistry Research · 2026-09-19

    Jiaqing Lv, Jiayi Zhang, Xue Jia, Qiang Wang, Yan Liu, Shupeng Guo, Di Zhang, Congbiao Chen, Bo Hou, Zhongyi Ma, Na Chen, Hao Li

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  26. Ammonia splitting at the crossroads of advanced chemistry and industry 4.0/5.0

    Current Opinion in Electrochemistry · 2026-09-21

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  27. Machine‐Learning‐Powered Screening of CuNi@FeO Electrocatalyst for Nitrate‐to‐Ammonia Conversion in Industrial Wastewater Concentrate

    Advanced Functional Materials · 2026-09-22

    Yongxin Wang, Yuanxin Yang, Mengxin Huang, Shiguang Zhang, Carlos Alberto Martínez-Huitle, Jinqiu Zhang, Jing Ding, Shijie You

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  28. Water-Dispersible Nanocrystal Assemblies: From Synthesis to Energy Catalysis Applications

    Crystal Growth & Design · 2026-09-29

    Di Li, Qian Xiao, Fenghua Zhang, Yanze Wei

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  29. Cobalt‐Based Electrocatalysts for Nitrate/Nitrite Reduction to Ammonia: Multiscale Design of Active Sites, Frameworks, and Interfaces

    Chemistry - A European Journal · 2026-09-30

    Yanjun Han, Zhi Wang, Haixia Zhong, Xinbo Zhang

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  30. Design Strategies and Advanced Research Methodologies of Iron‐Group Transition Metal Electrocatalysts Toward Efficient Hydrogen Evolution in Water Splitting

    ChemSusChem · 2026-09-30

    Yanru Yuan, Li Zhou, Xiaoyue Zheng, Meifang Huang, Jiwen Wu, Lulu Wang, Naiyan Liu, Jinlong Zheng

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  31. Explicit Spin Regulation as an Emerging Design Paradigm in Heterogeneous Catalysis

    Accounts of Materials Research · 2026-10-12

    Tingyu Lu, Yuan Huang, Ang Cao, Wei Li, Hui Li

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  32. Integrating machine learning-aided catalyst discovery and process electrification for decarbonizing platform chemicals

    Chemical Papers · 2026-10-12

    Tahseen Hameed Khlaif

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