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LLMによる自律型走査プローブ顕微鏡実験からの仮説発見
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ポイント
- 自律型実験と大規模言語モデル(LLM)を組み合わせ、実験データから物理モデルを自動生成する手法を開発した。
- この手法は、固定された仮説空間を超え、実験自体から新しい物理法則を発見する点で重要かつ新規である。
- 強誘電体ドメインスイッチングの実験で、LLMが物理的妥当性を評価し、解釈可能な電圧・時間依存の成長法則を発見した。
Abstract
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.
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