KLDM runs the diffusion process for crystal coordinates in Euclidean velocity space via left-trivialized kinetic Langevin dynamics on a torus, and reports competitive or state-of-the-art performance on CSP and DNG benchmarks.
Effect of the zero-net translation velocity field Mismatch between translation-invariant score parameterization and non-invariant training target As noted by Lin et al
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Kinetic Langevin Diffusion for Crystalline Materials Generation
KLDM runs the diffusion process for crystal coordinates in Euclidean velocity space via left-trivialized kinetic Langevin dynamics on a torus, and reports competitive or state-of-the-art performance on CSP and DNG benchmarks.