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Proof-Carrying Materials: Falsifiable Safety Certificates for Machine-Learned Interatomic Potentials

Basu, Abhinaba et al.
arXiv (All) · Papers
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68t07artificial-intelligencecomputational-physicsi-2-6machine-learningmaterials-science
Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory (DFT)-stable materials (recall 0.07) on a 25,000-material benchmark
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