CryoSampler fine-tunes Boltz-2 directly on cryo-EM maps to predict atomic conformational ensembles with higher accuracy than prior methods and shows early signs of generalizing to unseen sequences in the same protein family.
Scalable emulation of protein equilibrium ensembles with generative deep learning.Science, page eadv9817
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CARD uses radix decomposition to enable autoregressive modeling of molecular coordinates as a zero-free-energy reference distribution, delivering classical accuracy for absolute free energy on unseen systems at ~40x speedup.
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Modeling Atomic Conformational Ensembles of Proteins via Test-Time Supervision of Boltz-2 on Cryo-EM Density Maps
CryoSampler fine-tunes Boltz-2 directly on cryo-EM maps to predict atomic conformational ensembles with higher accuracy than prior methods and shows early signs of generalizing to unseen sequences in the same protein family.
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CARD: Coarse-to-fine Autoregressive Modeling with Radix-based Decomposition for Transferable Free Energy Estimation
CARD uses radix decomposition to enable autoregressive modeling of molecular coordinates as a zero-free-energy reference distribution, delivering classical accuracy for absolute free energy on unseen systems at ~40x speedup.