AIBullisharXiv – CS AI · 14h ago7/10
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MiAD: Mirage Atom Diffusion for De Novo Crystal Generation
Researchers introduce Mirage Atom Diffusion (MiAD), a novel diffusion model that enables dynamic alteration of atom counts during crystal generation by treating atoms as existing or non-existing states. The technique achieves an 8.2% success rate on the MP-20 dataset for generating stable, unique, and novel crystalline materials, representing a significant improvement over existing methods.