LLM在材料与化学领域正从工具演变为科研基础设施。
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

- 按知识构建与行动执行分类,梳理出两类科研型LLM应用
- 多智能体协作流程成主流,支持检索、推理与实验自动化
- 适合关注科研智能化的材料/化学研究者参考
大型语言模型(LLMs)正在快速改变材料科学与化学领域的科研方式,涵盖知识发现、组织与执行。本文分析了社区开发的一系列基于LLM的应用,识别出其在科研全生命周期中的新兴模式。项目被划分为两大互补类别:知识基础设施,用于结构化、检索、合成与验证科学信息;行动系统,用于跨计算与实验环境执行、协调或自动化科研任务。提交方案显示,研究正从单一功能工具转向集成式多智能体工作流,融合检索、推理、工具调用与领域特定验证。主要趋势包括以检索增强生成为根基、持久化结构化知识表征、多模态与多语言输入,以及实验室闭环系统的初步进展。这些成果表明,LLMs正从通用助手演化为可组合的科学推理与行动基础设施。本研究提供了一个社区视角的转型快照,并建立实用分类框架,助力理解材料与化学领域中新兴的LLM赋能工作流。
原文摘要 · Abstract (English)
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.
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