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RESEARCH PAPER · Nature Catalysis · 2026

Roadmap for transforming heterogeneous catalysis with artificial intelligence

Hongliang Xin, John Kitchin, Núria López, Neil M. Schweitzer, Nongnuch Artrith, Fanglin Che, Lars Christian Grabow, G. T. Kasun Kalhara Gunasooriya, Heather J. Kulik, Teodoro Laino, H. C. Li, Suljo Linic, Andrew James Medford, Randall J. Meyer, Jiayu Peng, Cory Phillips, Jin Qian, Long Hao Qi, Wendy J. Shaw, Zachary W. Ulissi, Siwen Wang, Xiaonan Wang

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Roadmap for transforming heterogeneous catalysis with artificial intelligenceOriginalAccelerating multimetallic catalyst discovery with robotics and agentic AI8Ethanol Upgrading to Higher Hydrocarbons and Oxygenates: Current Challenges and Upcoming Opportunities7Accelerating catalytic advancements through the precision of high-throughput experiments & calculations4AI-driven electrocatalysis: reinforcement learning-based control and theoretical modeling of the glycerol oxidation reaction0Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions4Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis8Theoretical Understanding of Activity, Selectivity, and Stability in Oxygen Electrocatalysis2The rise of the digital materials ecosystem5Advances in single atom alloy: Synthesis, electronic regulation, and application in energy-related electrocatalysis0Recent advances in the glycolysis of poly(ethylene terephthalate)2Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklist2Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design0Enhancing experimental heterogeneous catalysis via high-throughput workflows0Bayesian routes to sustainable aviation0From Chatbots to Chemists: Autonomous Agents for Heterogeneous Catalysis0Intelligent Agent-Driven Design of Dynamically Reconstructed Metal-Organic Frameworks toward Industrial-Scale Anion-Exchange-Membrane Water Electrolysis1Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis0Recent advances in metal-organic frameworks and their derivatives for the selective catalytic reduction of NOx0Quantifying uncertainty in catalyst activity and deactivation during CO2 hydrogenation via round-robin testing for data-driven modelling4From chemometrics to foundation models in pharmaceutical analysis: Current evidence, limitations, and future directions0Trendbericht Technische Chemie 20260Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts0Generative artificial intelligence for nanomaterial discovery and nanoengineering: From data-driven design to autonomous laboratories0Ammonia splitting at the crossroads of advanced chemistry and industry 4.0/5.00Atomic-Scale Strain Mapping of Catalysts0Recent Advances in MXene-Based Cocatalysts for Photocatalytic Hydrogen Evolution0Applications of Single-Atom Alloys in Thermal, Electro, and Photo Catalysis0

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  1. Accelerating multimetallic catalyst discovery with robotics and agentic AI

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    Jiayu Peng, Chuanyu Liu, Yiwen Luo, Kritarth Dandapat

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  2. Ethanol Upgrading to Higher Hydrocarbons and Oxygenates: Current Challenges and Upcoming Opportunities

    ACS Catalysis · 2025-12-22

    Henrique Poltronieri Pacheco

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  3. Accelerating catalytic advancements through the precision of high-throughput experiments & calculations

    Digital Discovery · 2026-01-01

    Jenny G. Vitillo, Alán Aspuru‐Guzik, Eric J. Doskocil, Omar K. Farha, Timur İslamoğlu, Heather J. Kulik, Peter M. Margl, Stuart Miller, Jordan C. T. Reddel, Aayush R. Singh, Varinia Bernales

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  4. AI-driven electrocatalysis: reinforcement learning-based control and theoretical modeling of the glycerol oxidation reaction

    Energy & Environmental Science · 2026-01-01

    Vladislav A. Mints, Maria‐Magdalena Titirici, Ifan E. L. Stephens

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  5. Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions

    Current Opinion in Chemical Engineering · 2026-02-17

    Andrew James Medford, Todd N. Whittaker, Bjarne Kreitz, David W. Flaherty, John Kitchin

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  6. Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis

    ACS Catalysis · 2026-02-18

    Oliver Loveday, Kamila Kaźmierczak, Núria López

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  7. Theoretical Understanding of Activity, Selectivity, and Stability in Oxygen Electrocatalysis

    Industrial & Engineering Chemistry Research · 2026-02-19

    S. A. Keishana Navodye, G. T. Kasun Kalhara Gunasooriya

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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. Advances in single atom alloy: Synthesis, electronic regulation, and application in energy-related electrocatalysis

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    Jiansong Miao, 珙昇 王, Jingjing Jiang, Xin Li, Xiaohui Sun, Chunming Xu

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  10. Recent advances in the glycolysis of poly(ethylene terephthalate)

    Inorganic Chemistry Communications · 2026-06-06

    M. Jiji, P. Kalaivani, Dinesh Jagadeesan

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  11. Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklist

    Chem Catalysis · 2026-06-19

    Hongliang Xin, John R. Kitchin, Núria López, Neil M. Schweitzer, Milad Abolhasani, Nongnuch Artrith, Líney Árnadóttir, Kamal Choudhary, Rui Ding (423236), Anatoly I. Frenkel, Joseph A. Gauthier, Bryan R. Goldsmith, Amir Barati Farimani, Lars Christian Grabow, G. T. Kasun Kalhara Gunasooriya, Guoxiang Hu, Tyler R. Josephson, Heather J. Kulik, Dr. Ritesh Kumar, Teodoro Laino, Hui Li, Xiaoyan Li, Wan-Lu Li, Suljo Linic, Chong Liu, Cong Liu, Fudong Liu, Mingjie Liu, Piao Ma, Andrew James Medford, Sukrit Mukhopadhyay, Pengfei Ou, Christopher Paolucci, Jiayu Peng, Cory Phillips, Marc D. Porosoff, Long Qi, Shijing Sun, Tibor Szilvási, Johannes Voss, Xiaonan Wang, Kirsten T. Winther, Qin Wu, Di Zhang, Zisheng Zhang

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  12. Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design

    ACS Applied Energy Materials · 2026-06-25

    Balaraman Vedhanarayanan, Abhinav S. Raman, K. C. Seetha Lakshmi

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  13. Enhancing experimental heterogeneous catalysis via high-throughput workflows

    ENGINEERING Chemical Engineering · 2026-06-30

    Xin Gao, Chun-Ran Chang

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  14. Bayesian routes to sustainable aviation

    Joule · 2026-07-01

    Hao Deng, Hongliang Xin

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  15. From Chatbots to Chemists: Autonomous Agents for Heterogeneous Catalysis

    ACS Catalysis · 2026-07-09

    Mengyu Jin, Chenfei Liao, Zheng Xu, You Song, Ruifan He, Yalei Zhang, Xuming Hu, Zheng Shen

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  16. Intelligent Agent-Driven Design of Dynamically Reconstructed Metal-Organic Frameworks toward Industrial-Scale Anion-Exchange-Membrane Water Electrolysis

    ACS Catalysis · 2026-07-11

    Liangliang Xu, Jiankang Wang, Canhui Zhang, J Y Huang, Jian Zhou, Zhichu Ren, Jiaxin Yao, Jinyang Li, Heqing Jiang, Minghua Huang, Zhengxiao Guo, Zhongfang Chen

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  17. Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis

    The Journal of Physical Chemistry C · 2026-07-16

    Shane S. Michtavy, Sinhara M. H. D. Perera, Marc D. Porosoff

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  18. Recent advances in metal-organic frameworks and their derivatives for the selective catalytic reduction of NOx

    Coordination Chemistry Reviews · 2026-07-21

    Xinyu Niu, Yue Cheng, Jing Guo, Ling Zhao

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  19. Quantifying uncertainty in catalyst activity and deactivation during CO2 hydrogenation via round-robin testing for data-driven modelling

    Nature Catalysis · 2026-07-31

    Selin Bac, Dongjae Shin, Seunghwa Hong, Jake A. Heinlein, Anastassiya Khan, Greg D. Barber, Zhihengyu Chen, Michael Mirabueno Albrechtsen, Christopher J. Tassone, Robert M. Rioux, Matteo Cargnello, Simon R. Bare, Kirsten T. Winther, Phillip Christopher, Adam S. Hoffman

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  20. From chemometrics to foundation models in pharmaceutical analysis: Current evidence, limitations, and future directions

    Current Pharmaceutical Analysis · 2026-08-12

    Annasaheb S. Gaikwad

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  21. Trendbericht Technische Chemie 2026

    Nachrichten aus der Chemie · 2026-08-31

    Bjarne Kreitz

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  22. Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts

    Green Energy & Environment · 2026-09-01

    Linlin Sun, Xiaoshuo Liu, Ding Qianghua, Linda Zhang, Di Zhang, Piao Ma, Zhaoxin Wan, Jiayu Peng, Wenqiang Yang, Ang Cao, Weijie Yang, Hui Li

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  23. Generative artificial intelligence for nanomaterial discovery and nanoengineering: From data-driven design to autonomous laboratories

    Next Nanotechnology · 2026-09-05

    Vilas A. Chavan

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

    Current Opinion in Electrochemistry · 2026-09-21

    Anit Joseph, Tiju Thomas

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  25. Atomic-Scale Strain Mapping of Catalysts

    The Journal of Physical Chemistry Letters · 2026-09-21

    Shuhui Liu, Weijue Wang, Xiaowei Liu, Wei Liu, Yanqiang Huang, Tao Zhang

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  26. Recent Advances in MXene-Based Cocatalysts for Photocatalytic Hydrogen Evolution

    Catalysts · 2026-09-22

    Yakun Song, Yifan Liao, Jiayi Meng, Quanmei Zhou, Yuchen Wei, Yuying Hu, Mohan Zhang, Hongyan Zhao, Wei‐Lin Dai

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  27. Applications of Single-Atom Alloys in Thermal, Electro, and Photo Catalysis

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