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Bayesian active learning for optimization and Uncertainty quantification in protein docking()

Ab initio protein docking represents a major challenge for optimizing a noisy and costly “black box”-like function in a high-dimensional space. Despite progress in this field, there is a lack of rigorous uncertainty quantification (UQ). To fill the gap, we introduce a novel algorithm, Bayesian Activ...

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Bibliografische gegevens
Gepubliceerd in:J Chem Theory Comput
Hoofdauteurs: Cao, Yue, Shen, Yang
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2020
Onderwerpen:
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7429362/
https://ncbi.nlm.nih.gov/pubmed/32558561
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00476
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