2025
WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry
Filip Ekström Kelvinius, Oskar B. Andersson, Abhijith S Parackal, Dong Qian, Rickard Armiento, Fredrik Lindsten
ICML 2025poster
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based des…