arXiv:2503.13833cond-mat.mtrl-scics.LG2025-03被引 7

用大模型分析文献+显微数据,推导材料属性的因果关系。

Causal Discovery from Data Assisted by Large Language Models

  • 用LLM解析领域文献,生成材料结构与性能的因果假设。
  • 构建SmBFO材料的因果图谱,揭示合成条件对矫顽场的影响。
  • 适合材料设计与因果推理研究者,推动精准材料工程。

基于知识发现新材料需要建立属性形成的因果模型。传统物理范式依赖物理原理或实验推导因果关系,而观测数据的快速积累要求从异质材料结构与功能间学习因果关系。为此,需融合实验数据与先验领域知识。本文结合高分辨率扫描透射电镜(STEM)数据与大语言模型(LLM)提取的文献洞见,通过在铁电体领域论文(如arXiv)上微调ChatGPT,获取结构、化学与极化自由度间的关联信息,并与数据驱动的因果发现方法结合,构建了掺钐BiFeO3(SmBFO)材料的有向无环图(DAG)邻接矩阵。该方法可推测合成条件如何影响材料性能,特别是矫顽场(E0),并指导实验验证。最终目标是建立整合LLM文献分析与数据驱动发现的统一框架,实现铁电材料的精准工程化设计。

原文摘要 · Abstract (English)

Knowledge driven discovery of novel materials necessitates the development of the causal models for the property emergence. While in classical physical paradigm the causal relationships are deduced based on the physical principles or via experiment, rapid accumulation of observational data necessitates learning causal relationships between dissimilar aspects of materials structure and functionalities based on observations. For this, it is essential to integrate experimental data with prior domain knowledge. Here we demonstrate this approach by combining high-resolution scanning transmission electron microscopy (STEM) data with insights derived from large language models (LLMs). By fine-tuning ChatGPT on domain-specific literature, such as arXiv papers on ferroelectrics, and combining obtained information with data-driven causal discovery, we construct adjacency matrices for Directed Acyclic Graphs (DAGs) that map the causal relationships between structural, chemical, and polarization degrees of freedom in Sm-doped BiFeO3 (SmBFO). This approach enables us to hypothesize how synthesis conditions influence material properties, particularly the coercive field (E0), and guides experimental validation. The ultimate objective of this work is to develop a unified framework that integrates LLM-driven literature analysis with data-driven discovery, facilitating the precise engineering of ferroelectric materials by establishing clear connections between synthesis conditions and their resulting material properties.

因果发现材料科学大模型应用

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