1 code implementation • 20 Feb 2024 • Ulrik Friis-Jensen, Frederik L. Johansen, Andy S. Anker, Erik B. Dam, Kirsten M. Ø. Jensen, Raghavendra Selvan
We invite the graph ML community to address these open challenges by presenting two new chemically-informed large-scale inorganic (CHILI) nanomaterials datasets: A medium-scale dataset (with overall >6M nodes, >49M edges) of mono-metallic oxide nanomaterials generated from 12 selected crystal types (CHILI-3K) and a large-scale dataset (with overall >183M nodes, >1. 2B edges) of nanomaterials generated from experimentally determined crystal structures (CHILI-100K).
Ranked #1 on X-ray PDF regression on CHILI-100K