Scalable emulation of protein equilibrium ensembles with generative deep learning
Sarah Lewis, Tim Hempel, José Jiménez-Luna, Michael Gastegger, Yu Xie, Andrew Y. K. Foong, Víctor García Satorras, Osama Abdin, Bastiaan S. Veeling, Iryna Zaporozhets, Yaoyi Chen, Soojung Yang, Adam Foster, Arne Schneuing, Jigyasa Nigam, , 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.
Science · Jul 10, 2025Peer-reviewedMolecular Biology✦ In-depth digest