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DOE OSTI · 3375864

Roadmap for transforming heterogeneous catalysis with artificial intelligence

Xin, Hongliang [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)] (ORCID:0000000193441697)·Kitchin, John R. [Carnegie Mellon University, Pittsburgh, PA (United States)] (ORCID:0000000326259232)·López, Núria [The Barcelona Institute of Science and Technology, Tarragona (Spain)] (ORCID:0000000191505941)·Schweitzer, Neil M. [Northwestern University, Evanston, IL (United States)]·Artrith, Nongnuch [Utrecht University (Netherlands)] (ORCID:0000000311536583)·Che, Fanglin [University of Massachusetts, Lowell, MA (United States)]·Grabow, Lars C. [University of Houston, TX (United States)] (ORCID:0000000277668856)·Gunasooriya, G. T. Kasun Kalhara [University of Oklahoma, Norman, OK (United States)] (ORCID:0000000312587841)·Kulik, Heather J. [Massachusetts Institute of Technology, Cambridge, MA (United States)] (ORCID:0000000193420191)·Laino, Teodoro [IBM Research Europe – Zurich, Rüschlikon (Switzerland); NCCR Catalysis, Zurich (Switzerland)] (ORCID:0000000187170456)·Li, Hao [Tohoku University, Miyagi (Japan)] (ORCID:0000000275771366)·Linic, Suljo [University of Michigan, Ann Arbor, MI (United States)] (ORCID:0000000321536755)·Medford, Andrew J. [Georgia Institute of Technology, Atlanta, GA (United States)]·Meyer, Randall J. [ExxonMobil Technology and Engineering, Annandale, NJ (United States)] (ORCID:0000000206790029)·Peng, Jiayu [University at Buffalo, NY (United States)] (ORCID:000000033696770X)·Phillips, Cory [US Department of Energy, Washington, DC (United States)] (ORCID:0009000507427124)·Qian, Jin [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000201620477)·Qi, Long [Iowa State University, Ames, IA (United States)]·Shaw, Wendy J. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000246967415)·Ulissi, Zachary W. [Fundamental AI Research (FAIR), Meta, San Francisco, CA (United States)]·Wang, Siwen [Toyota Research Institute of North America, Ann Arbor, MI (United States)] (ORCID:0000000335825398)·Wang, Xiaonan [Tsinghua University, Beijing (China)] (ORCID:0000000197752417)
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Abstract

Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations in data availability and quality, challenges in the generalizability and interpretability of data-augmented decisions, and the persistent gap between in silico predictions and experiments. Furthermore, we outline a forward-looking roadmap for deeply integrating AI into heterogeneous catalysis with an AI-ready data ecosystem, multimodal foundation models, and ultimately autonomous laboratories to accelerate the development of next-generation catalytic technologies via AI-empowered human–machine collaboration.

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Computational methodsHeterogeneous catalysisMaterials for energy and catalysis

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Xin, Hongliang [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)] (ORCID:0000000193441697), Kitchin, John R. [Carnegie Mellon University, Pittsburgh, PA (United States)] (ORCID:0000000326259232), López, Núria [The Barcelona Institute of Science and Technology, Tarragona (Spain)] (ORCID:0000000191505941), Schweitzer, Neil M. [Northwestern University, Evanston, IL (United States)], Artrith, Nongnuch [Utrecht University (Netherlands)] (ORCID:0000000311536583), Che, Fanglin [University of Massachusetts, Lowell, MA (United States)], Grabow, Lars C. [University of Houston, TX (United States)] (ORCID:0000000277668856), Gunasooriya, G. T. Kasun Kalhara [University of Oklahoma, Norman, OK (United States)] (ORCID:0000000312587841), Kulik, Heather J. [Massachusetts Institute of Technology, Cambridge, MA (United States)] (ORCID:0000000193420191), Laino, Teodoro [IBM Research Europe – Zurich, Rüschlikon (Switzerland); NCCR Catalysis, Zurich (Switzerland)] (ORCID:0000000187170456), Li, Hao [Tohoku University, Miyagi (Japan)] (ORCID:0000000275771366), Linic, Suljo [University of Michigan, Ann Arbor, MI (United States)] (ORCID:0000000321536755), Medford, Andrew J. [Georgia Institute of Technology, Atlanta, GA (United States)], Meyer, Randall J. [ExxonMobil Technology and Engineering, Annandale, NJ (United States)] (ORCID:0000000206790029), Peng, Jiayu [University at Buffalo, NY (United States)] (ORCID:000000033696770X), Phillips, Cory [US Department of Energy, Washington, DC (United States)] (ORCID:0009000507427124), Qian, Jin [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000201620477), Qi, Long [Iowa State University, Ames, IA (United States)], Shaw, Wendy J. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000246967415), Ulissi, Zachary W. [Fundamental AI Research (FAIR), Meta, San Francisco, CA (United States)], Wang, Siwen [Toyota Research Institute of North America, Ann Arbor, MI (United States)] (ORCID:0000000335825398), Wang, Xiaonan [Tsinghua University, Beijing (China)] (ORCID:0000000197752417). 2026-02-16. Roadmap for transforming heterogeneous catalysis with artificial intelligence. https://doi.org/10.1038/s41929-026-01479-x

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