Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

The paper reports that autonomous agents can generate, test, and refute millions of candidate structure-plausibility laws, ultimately producing eight Plausibility Rules for Inorganic Structures (PRIS) that capture five key mechanisms of crystal stability. PRIS achieves high agreement with experimental structures (82–99%) and outperforms traditional Pauling rules, detecting damaged crystals with 87.9% accuracy and correlating strongly with synthesizability. By integrating PRIS with a synthesis score (PSS), the authors demonstrate significant reductions in expensive DFT validation and improved inverse-design efficiency, while also providing chemical explanations for failures and anomalies in crystal data.

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