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Towards ML- and QML-accelerated discovery of catalytic materials and mechanisms: a progress review

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1007/978-3-031-85167-4_10
AuthorSearch for: ; Search for: ; Search for: 1ORCID identifier: https://orcid.org/0000-0003-0786-2175; Search for: ; Search for: ; Search for: ; Search for: ; Search for: ; Search for: 1ORCID identifier: https://orcid.org/0000-0002-3567-7834; Search for: 1ORCID identifier: https://orcid.org/0000-0003-2033-705X; Search for: 1; Search for: 1ORCID identifier: https://orcid.org/0000-0001-8619-9441; Search for: ; Search for: ; Search for:
Affiliation
  1. National Research Council Canada. Digital Technologies
FormatText, Article
ConferenceTwenty-sixth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXVI), 14-20 October, 2023, Jaipur (Rajasthan), India
Subjectnano-catalysis; catalytic mechanisms; machine learning; materials discovery; active learning; quantum machine learning; quantum active learning
Abstract
Our attempts to build somewhat realistic models of surface- and nano-catalysis at finite temperature motivate this progress review. We are bringing in machine learning (ML), most notably active learning (AL) to, ultimately, define the relevant reaction coordinates. We report progress made on a longer journey towards this goal, by using AL for the global optimization of structures of nanocatalysts such as Ni-Ceria, including vacancies and interactions with water, on the one hand, and data-base searches for better materials for thermo-, electro- and photo-activated catalysis, on the other. Developed protocols and software, QMLMaterial, GAMaterial, MLChem4D, RLMaterial are featured. Initial forays into ML on quantum computers (QML and QAL) are highlighted.
Publication date
PublisherSpringer Nature
In
  • Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) (22 August 2025): 199–224.
Series
  • Progress in Theoretical Chemistry and Physics 35.
LanguageEnglish
Peer reviewedYes
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Record identifier65550689-20b3-46b9-adec-7fb05f614aff
Record created2025-09-10
Record modified2025-09-11
Date modified: