Material Property Prediction using Graphs based on Generically Complete Isometry Invariants

arXiv:2212.11246v3 Announce Type: replace-cross
Abstract: The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous descriptors that allow false negatives or false positives. This ambiguity was resolved by the ultra-fast Pointwise Distance Distribution (PDD), which distinguished all periodic structures in the world's largest collection of real materials (Cambridge Structural Database). The state-of-the-art results in property predictions were previously …

abstract arxiv cs.lg false false positives graphs hypothesis material materials physics.chem-ph physics.comp-ph prediction property type