Journal
CHEMICAL COMMUNICATIONS
Volume 56, Issue 65, Pages 9312-9315Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc02651d
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Funding
- Virginia Tech
- Hazel Thorpe Carman and George Gay Carman Trust
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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.
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