MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses

Scientific discovery contributes largely to the prosperity of human society, and recent progress shows that LLMs could potentially catalyst the process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this main research question: whether LLMs can automatically discover novel and valid chemistry research hypotheses, given only a research question? With extensive discussions with chemistry experts, we adopt the assumption that a majority of chemistry hypotheses can be resulted from a research background question and several inspirations. With this key insight, we break the main question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis given only the background and a large chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the more smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.