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Jan 7

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

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central 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, Science, 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 randomly selected 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 three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

  • 9 authors
·
Oct 9, 2024

LabSafety Bench: Benchmarking LLMs on Safety Issues in Scientific Labs

Laboratory accidents pose significant risks to human life and property, underscoring the importance of robust safety protocols. Despite advancements in safety training, laboratory personnel may still unknowingly engage in unsafe practices. With the increasing reliance on large language models (LLMs) for guidance in various fields, including laboratory settings, there is a growing concern about their reliability in critical safety-related decision-making. Unlike trained human researchers, LLMs lack formal lab safety education, raising questions about their ability to provide safe and accurate guidance. Existing research on LLM trustworthiness primarily focuses on issues such as ethical compliance, truthfulness, and fairness but fails to fully cover safety-critical real-world applications, like lab safety. To address this gap, we propose the Laboratory Safety Benchmark (LabSafety Bench), a comprehensive evaluation framework based on a new taxonomy aligned with Occupational Safety and Health Administration (OSHA) protocols. This benchmark includes 765 multiple-choice questions verified by human experts, assessing LLMs and vision language models (VLMs) performance in lab safety contexts. Our evaluations demonstrate that while GPT-4o outperforms human participants, it is still prone to critical errors, highlighting the risks of relying on LLMs in safety-critical environments. Our findings emphasize the need for specialized benchmarks to accurately assess the trustworthiness of LLMs in real-world safety applications.

  • 9 authors
·
Oct 18, 2024 1