arXiv:2605.06839cond-mat.mtrl-scics.AI2026-05

让大模型从实验数据中自动发现物理规律,突破传统预设假设的限制。

LLM-Guided Open Hypothesis Learning from Autonomous Scanning Probe Microscopy Experiments

  • 用符号回归生成候选物理关系,大模型评估其物理合理性。
  • 仅需5个初始测量点,就推导出符合畴壁运动规律的电压-时间增长模型。
  • 适合需要自主发现新物理机制的材料探索与智能实验系统。

自主实验已推动显微镜与材料发现的发展,实现成像与谱学参数的闭环优化、结构-性能关系挖掘及组合库探索。但现有流程仍局限于固定目标或假设空间内的测量选择,难以从数据中生成新物理模型。本文提出一种开放假设学习框架,结合符号回归与大语言模型驱动的物理评估,应用于自主扫描探针显微技术。符号回归直接从稀疏测量中生成候选解析关系,语言模型则根据物理合理性、标度行为和已有机制一致性对候选表达式进行排序。我们在PZT薄膜铁电畴翻转的自主压电力显微测量中验证该方法,仅以5个种子测量点为起点,逐步演化出可解释的电压-时间增长规律,符合动力学畴壁运动特征。该工作将自主显微从闭环优化拓展至开放假设发现,使候选物理定律由实验本身生成而非预先设定。更广泛地,该框架为整合符号回归、物理推理与自适应实验构建了分层自主科学工作流的新路径。

原文摘要 · Abstract (English)

Autonomous experimentation has transformed microscopy and materials discovery by enabling closed-loop optimization including imaging and spectroscopy tuning, strucutre property relationship discovery, and exploration of combinatorial libraries. However, most current workflows remain limited to selecting measurements within fixed objective or hypothesis spaces, rather than generating new physical models from experimental data. Here, we introduce an open hypothesis-learning framework that combines symbolic regression with large-language-model-based physical evaluation and implement it for autonomous scanning probe microscopy. Symbolic regression generates candidate analytical relationships directly from sparse measurements, while the language-model evaluator ranks these candidates according to physical plausibility, scaling behavior, and consistency with known mechanisms. We demonstrate the approach on autonomous piezoresponse force microscopy measurements of ferroelectric domain switching in a PZT thin film. Starting from five seed measurements, the workflow evolves from physically incomplete candidate expressions toward interpretable voltage-time growth laws consistent with kinetic domain-wall motion. This work extends autonomous microscopy from closed-loop optimization toward open hypothesis discovery, where candidate physical laws emerge from the experiment itself rather than being specified in advance. More broadly, the framework establishes a route for integrating symbolic regression, physical reasoning, and adaptive experimentation into hierarchical autonomous scientific workflows.

自主实验符号回归大模型材料发现

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