arXiv:2508.06691cond-mat.mtrl-scics.LG2025-08综述被引 2

用大模型和检索增强生成加速晶体材料发现,减少实验成本。

Role of Large Language Models and Retrieval-Augmented Generation for Accelerating Crystalline Material Discovery: A Systematic Review

  • 结合大模型与外部知识库实现材料智能搜索
  • 提升晶体结构预测与缺陷分析效率,降低试错成本
  • 适合材料研发、能源与电子领域研究人员参考

大型语言模型(LLMs)在跨领域知识密集型任务中展现出强大能力。在材料科学中,为开发用于各类节能设备的新型材料,需耗费大量时间和成本进行模拟与实验。为缩小未知材料搜索空间、降低实验成本,LLMs 可率先加速筛选已有候选材料。进一步地,将 LLMs 与领域特定信息通过检索增强生成(RAG)融合,有望革新材料结构预测、缺陷分析、新化合物发现及文献与数据库知识提取的方式。本文系统综述了近年来 LLMs 与 RAG 在晶体结构预测、缺陷分析、材料发现、文献挖掘、数据库集成和多模态检索等关键问题中的应用进展,强调结合外部知识源使模型具备新能力。我们讨论了其性能、局限性与影响,并展望未来如何利用 LLMs 加速材料研究与发现,推动电子、光学、生物医学与能量存储技术的发展。

原文摘要 · Abstract (English)

Large language models (LLMs) have emerged as powerful tools for knowledge-intensive tasks across domains. In materials science, to find novel materials for various energy efficient devices for various real-world applications, requires several time and cost expensive simulations and experiments. In order to tune down the uncharted material search space, minimizing the experimental cost, LLMs can play a bigger role to first provide an accelerated search of promising known material candidates. Furthermore, the integration of LLMs with domain-specific information via retrieval-augmented generation (RAG) is poised to revolutionize how researchers predict materials structures, analyze defects, discover novel compounds, and extract knowledge from literature and databases. In motivation to the potentials of LLMs and RAG in accelerating material discovery, this paper presents a broad and systematic review to examine the recent advancements in applying LLMs and RAG to key materials science problems. We survey state-of-the-art developments in crystal structure prediction, defect analysis, materials discovery, literature mining, database integration, and multi-modal retrieval, highlighting how combining LLMs with external knowledge sources enables new capabilities. We discuss the performance, limitations, and implications of these approaches, and outline future directions for leveraging LLMs to accelerate materials research and discovery for advancement in technologies in the area of electronics, optics, biomedical, and energy storage.

材料发现大模型RAGAI科研

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