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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.
arXiv:2510.19251v2 Announce Type: replace-cross Abstract: Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discove...
arXiv:2607. 07708v1 Announce Type: cross Abstract: Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization.
Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization. Mechanistically explaining these relationships requires interpreting structural evidence through scientific principles and physical constraints, from stereochemistry and bonding to symmetry, energetics and periodic order.
arXiv:2508. 02641v2 Announce Type: replace-cross Abstract: Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics.
arXiv:2608. 15900v1 Announce Type: cross Abstract: Data-driven materials discovery interpolates more reliably than it extrapolates and seldom reaches new structure types.