2 papers
cs.LG2025
deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models
Frederik Lizak Johansen, Ulrik Friis-Jensen, Erik Bjørnager Dam +3
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials…
cs.LG2024
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Ulrik Friis-Jensen, Frederik L. Johansen, Andy S. Anker +3
Advances in graph machine learning (ML) have been driven by applications in chemistry as graphs have remained the most expressive representations of molecules. While early graph ML…