14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

• URL: http://arxiv.org/abs/2306.06283v4
• Date: Fri, 14 Jul 2023 13:24:43 GMT
• Title: 14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
• Authors: Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, Mar\'ia Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub L\'ala, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouri\~no, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovi\'c, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Herck, Christoph V\"olker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, KJ Schmidt, Ian Foster, Andrew D. White, Ben Blaiszik
• Abstract summary: Large-language models (LLMs) 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 the hackathon.
• Score: 30.978561315637307
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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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