Reproduce “Modeling Atomic Conformational Ensembles of Proteins via Test-Time Supervision of Boltz-2 on Cryo-EM Density Maps” on OpenResearch
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About this paper
Jay Shenoy, Miro Astore, Axel Levy, Frédéric Poitevin, Sonya M. Hanson, Gordon Wetzstein
CryoSampler builds atomic ensembles directly from cryo-EM maps, using a variational autoencoder to learn structural offsets and a latent diffusion model to sample them. It reports TRPV3 map-fit correlation of 0.84 ± 0.02 and TRPV5 ensemble distance of 0.44, lower than evaluated baselines. These findings show map fit and preliminary transfer between related TRP proteins, not broad generalization or accuracy against known structures.
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