2025
Kinetic Langevin Diffusion for Crystalline Materials Generation
François R J Cornet, Federico Bergamin, Arghya Bhowmik, Juan Maria Garcia-Lastra, Jes Frellsen, Mikkel N. Schmidt
ICML 2025poster
Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds. Notably, the treatment of fractional coordinates representing…