arXiv:2604.20304cond-mat.mtrl-scics.AI2026-04

用大模型指导实验,高效绘制合金相图

LLM-guided phase diagram construction through high-throughput experimentation

  • 大模型闭环指导高通量实验,自动规划下一轮测试成分
  • 在900℃下成功构建Co-Al-Ge三元相图,发现3种新相
  • 结合领域模型与通用模型,兼顾探索深度与效率

构建多组分合金相图需大量实验测量,耗时费力。本文研究大语言模型(LLM)在相图构建中的实验规划能力。框架中,通用大模型作为实验规划者,与高通量合成及X射线衍射相鉴定形成闭环,在迭代中推荐待测成分。通过该方法,我们在900℃下实验构建了Co-Al-Ge三元相图。比较两种初始成分选择策略:一种使用基于相图数据训练的领域专用模型aLLoyM,另一种仅依赖通用大模型。aLLoyM引导早期测量进入三元图内部复杂区域,最早发现了三种仅在三元系统中存在的新相;通用大模型则采用类教科书方式,在更少循环内识别出更多相。模拟对比显示,大模型比传统机器学习更高效。结果表明,大模型在相图构建中具有巨大潜力。

原文摘要 · Abstract (English)

Constructing phase diagrams for multicomponent alloys requires extensive experimental measurements and is a time-consuming task. Here we investigate whether large language models (LLMs) can guide experimental planning for phase diagram construction. In our framework, a general-purpose LLM serves as the experimental planner, suggesting compositions for measurement at each cycle in a closed loop with high-throughput synthesis and X-ray diffraction phase identification. Using this framework, we experimentally constructed the ternary phase diagram of the Co-Al-Ge system at 900 degree C through iterative synthesis and characterization. We compared two strategies that differ in how the initial compositions are selected: one uses predictions from a domain-specific LLM trained on phase diagram data (aLLoyM), while the other relies solely on the general-purpose LLM. The two strategies exhibited complementary strengths. aLLoyM directed the initial measurements toward compositionally complex regions in the interior of the ternary diagram, enabling the earliest discovery of all three novel phases that form only in the ternary system. In contrast, the general-purpose LLM adopted a textbook-like approach which efficiently identified a larger number of phases in fewer cycles. In addition, a simulated benchmark comparing the LLM against conventional machine learning confirmed that the LLM achieves more efficient exploration. The results demonstrate that LLMs have high potential as experimental planners for phase diagram construction.

相图构建大模型材料科学实验规划

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