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20232026
most citedGrand canonical generative diffusion model for crystalline phases and grain boundaries

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physics.comp-ph2023

Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model

Tim Hsu, Babak Sadigh, Vasily Bulatov +1

We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around sco…