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

TL;DR - Autonomous agents discovered eight explainable rules for rapidly assessing inorganic crystal plausibility. The rules can identify damaged or difficult-to-synthesize structures and substantially reduce costly DFT validation while preserving nearly all high-performing candidates.

• Agents generated, tested, and actively refuted two million candidate laws to derive eight Plausibility Rules for Inorganic Structures (PRIS) spanning five physicochemical mechanisms.
• Experimental structures satisfy PRIS rule sets at rates of 82–99%, compared with 6.5% satisfying Pauling’s rules 2–5 together.
• The strictest PRIS set detects 87.9% of damaged structures, versus 1.6–3.2% for distance-cutoff screening.
• In inverse design, PRIS and its synthesis score reduced the DFT queue by up to 67.3% while retaining 99.2% of candidates meeting the DFT-validated bulk-modulus target.