AINeutralarXiv – CS AI · 10h ago6/10
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
SLayerGen introduces a generative AI model capable of creating crystal structures constrained to space and layer groups, addressing limitations in existing models that fail to account for diperiodic materials like 2D superconductors and thin film semiconductors. The model combines discrete autoregressive lattice generation, transformer-based sampling, and equivariant diffusion, achieving superior performance on layered material discovery while correcting mathematical inconsistencies in prior diffusion approaches.