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Issue 65, 2020
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Machine learning approach for accurate backmapping of coarse-grained models to all-atom models

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Abstract

Four different machine learning (ML) regression models: artificial neural network, k-nearest neighbors, Gaussian process regression and random forest were built to backmap coarse-grained models to all-atom models. The ML models showed better predictions than the existing backmapping approaches for selected structures, suggesting the applications of the ML models for backmapping.

Graphical abstract: Machine learning approach for accurate backmapping of coarse-grained models to all-atom models

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Supplementary files

Article information


Submitted
13 Apr 2020
Accepted
06 Jul 2020
First published
07 Jul 2020

Chem. Commun., 2020,56, 9312-9315
Article type
Communication

Machine learning approach for accurate backmapping of coarse-grained models to all-atom models

Y. An and S. A. Deshmukh, Chem. Commun., 2020, 56, 9312
DOI: 10.1039/D0CC02651D

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