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14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon †

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Imran, Alishba 
Schwarting, Marcus 
Jablonka, Kevin Maik  ORCID logo
Al-Feghali, Alexander  ORCID logo


Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.



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Digital Discovery

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National Institute of General Medical Sciences (R35GM137966)
High Energy Physics (DE-FOA-0002705)
NCCR Catalysis (180544)
Agencia Estatal de Investigación (TED2021-131693B-I00)
National Institutes of Health (U18TR004149)
Horizon 2020 Framework Programme (957189)
Office of Science (DE-AC02-05CH11231)
Center for Hierarchical Materials Design (70NANB19H005)
Consejo Superior de Investigaciones Científicas (LINKA20412)
National Science Foundation (#2226419, #2209892, #1931306, 1764415, 1917340, DGE-2022040)
U.S. Department of Commerce (Unassigned)
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (51NF40-182892)
Grantham Foundation for the Protection of the Environment (Unassigned)
Engineering and Physical Sciences Research Council (Unassigned)
U.S. Department of Energy (Unassigned)
Francis Crick Institute (Unassigned)
Cancer Research UK (Unassigned)
Medical Research Council (Unassigned)
Wellcome Trust (Unassigned)
H2020 Marie Skłodowska-Curie Actions (945363, 847587)
European Commission (RYC-2017-21937)
Esperantic Studies Foundation (Unassigned)
Fédération Wallonie-Bruxelles (Unassigned)
National Institute of Standards and Technology (Unassigned)