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Multitask machine learning collective variable for 5D models and alanine dipeptide
Dec 30, 2021 - Multitask machine learning of collective variables for enhanced sampling of rare events
Sun, Lixin, 2021, "Multitask machine learning collective variable for 5D models and alanine dipeptide", https://doi.org/10.7910/DVN/XLD7VD, Harvard Dataverse, V1
Simulation scripts, training scripts, and training/test sets for 5D Mueller-Brown and three-hole model published in the paper.
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