Figure 3.

Machine-learned coarse-graining of dynamics in a rugged 2D potential. (a) Two-dimensional potential used as a toy system. (b) Exact free energy along x. (c) Instantaneous forces and the learned mean forces using feature regression and CGnet models (regularized and unregularized) compared to the exact forces. The unit of the force is k_BT, with the unit of length equal to 1. (d) Free energy (PMF) along x predicted using feature regression, and CGnet models compared to the exact free energy. Free energies are also computed from histogramming simulation data directly, using the underlying 2D trajectory, or simulations run with the feature regression and CGnet models (dashed lines).