Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

A Knowledge-Grounded Dialog System Based on Pre-Trained Language Models

We present a knowledge-grounded dialog system developed for the ninth Dialog System Technology Challenge (DSTC9) Track 1 - Beyond Domain APIs: Task-oriented Conversational Modeling with Unstructured Knowledge Access. We leverage transfer learning with existing language models to accomplish the tasks in this challenge track. Specifically, we divided the task into four sub-tasks and fine-tuned several Transformer models on each of the sub-tasks. We made additional changes that yielded gains in both performance and efficiency, including the combination of the model with traditional entity-matching techniques, and the addition of a pointer network to the output layer of the language model.