Molecular BiologySciencePeer-reviewed
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Scalable emulation of protein equilibrium ensembles with generative deep learning
Sarah Lewis, Tim Hempel, José Jiménez-Luna…·Frank Noé
BioEmu, a diffusion model trained on structures, molecular dynamics trajectories, and stability assays, samples protein equilibrium ensembles and folding free energies within ~1 kcal/mol in GPU-hours.
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