Journal of chemical theory and computation
MolCluster: An Unsupervised Framework for Multiscale Molecular Representations with Physically Consistent Resolution Control.
Zhixuan Zhong, Linbo Ma, Jian Jiang
Published: 202610.1021/acs.jctc.5c01766
Abstract
Coarse-grained (CG) modeling simplifies molecular systems by mapping groups of atoms into representative particles, but traditional approaches depend on fixed rules and struggle to handle diverse chemical structures. Supervised CG methods further suf…
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