Symmetry-aware Bayesian flow networks for crystal generation

Abstract

The discovery of new crystalline materials is essential to scientific and technological progress. However, traditional trial-and-error approaches are inefficient due to the vast search space. Recent advancements in machine learning have enabled generative models to predict new stable materials by incorporating structural symmetries and to condition the generation on desired properties. In this work, we introduce SymmBFN, a novel symmetry-aware Bayesian Flow Network (BFN) for crystalline material generation that accurately reproduces the distribution of space groups found in experimentally observed crystals. SymmBFN substantially improves efficiency, generating stable structures at least one order of magnitude faster than the next-best method, at similar or even superior quality. Furthermore, we demonstrate its capability for property-conditioned generation, enabling the design of materials with tailored properties. Our findings establish BFNs as an effective tool for accelerating the discovery of crystalline materials.