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14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Chemistry and materials science are complex. Recently, there have been great
successes in addressing this complexity using data-driven or computational
techniques. Yet, the necessity of input structured in very specific forms and
the fact that there is an ever-growing number of tools creates usability and
accessibility challenges. Coupled with the reality that much data in these
disciplines is unstructured, the effectiveness of these tools is limited.
Motivated by recent works that indicated that large language models (LLMs)
might help address some of these issues, we organized a hackathon event on the
applications of LLMs in chemistry, materials science, and beyond. 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