uFlowCSP: Crystal Structure Prediction using Mean flow generative models
Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal distributions directly, but diffusion and flow-matching inference requires tens to thousands of sequential network evaluations per candidate. W...
Sourin Dey, Dipannoy Das Gupta, Wei Lai et al.
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