Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual Particles

Patrick G. Sahrmann, Timothy D. Loose, Aleksander E. P. Durumeric +1

Coarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However…