Figure 6.

Free energy profiles and simulated structures of alanine dipeptide using all-atom and machine-learned coarse-grained models. (a) Reference free energy as a function of the dihedral angles, as obtained from direct histogram estimation from all-atom simulation. (b) Standard coarse-grained model using a sum of splines of individual internal coordinates. (c) Regularized CGnet as proposed here. (d) Unregularized CGnet. (e) Representative structures in the six free energy minima, from atomistic simulation (ball-and-stick representation) and regularized CGnet simulation (licorice representation).