Computed materials proposals depart from the structural memory of experimental discovery
TL;DR
This work embeds 167,500 Inorganic Crystal Structure Database entries in a continuous structural-similarity space, partition it into graph communities, and replay them in time to define a historical synthesizability prior for triaging computed materials.
Abstract
Generative AI and high-throughput DFT pipelines propose millions of inorganic crystal structures, but lack a calibrated reference frame against experimentally realized chemistry. Here we embed 167,500 Inorganic Crystal Structure Database entries in a continuous structural-similarity space, partition it into graph communities, and replay them in time. Experimental discovery shows strong structural memory: 82.9% of new formulas enter pre-existing communities; new-community formation falls from 40.2% (1930s) to 2.6% (2010s). The communities are chemically meaningful, positively identifying nine textbook field-defining renaissances, including cuprates, colossal-magnetoresistance manganites, MAX phases, and Li-ion battery cathodes. Projecting GNoME, MatterGen-public, Materials Project, JARVIS-DFT, and Alexandria-PBE into frozen historical maps yields a cutoff-robust ordering: held-out ICSD>MatterGen>{GNoME ~ MP-theoretical}>JARVIS>Alexandria. Structural departure from experimental basins is not specific to generative AI but general across the tested computed sets. Combining structural proximity with reduced-formula precedent defines a historical synthesizability prior for triaging computed materials.