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Multi-property Feynman-Kac Steering of Crystal Diffusion Models

Mousai, Oded et al.
arXiv (All) · Papers
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materials-science
Pretrained diffusion models provide powerful priors for generating new materials, including inorganic crystals, but generating useful materials requires satisfying specific chemical and physical properties, from mechanical stiffness to bandgaps. Existing approaches either retrain models for new targ
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