Fig. 1: Statistics of pointwise errors obtained from \({\pi }_{{\mathcal{H}}}^{* }\).
From: Uncertainty quantification for misspecified machine learned interatomic potentials
Top row (a, b): UQ on energies; Bottom row (c, d): UQ on forces. Left column (a, c): distribution of test errors for the MLE against the reference data (black) and from \({\pi }_{{\mathcal{H}}}^{* }\)ansatz against the MLE (green). MAE mean absolute error relative to the minimum loss solution, EV envelope violation, fraction of points lying outside of the max/min bound. Right column (b, d): parity plot of actual vs MLE predicted energies. Shaded areas show the min/max range of predictions over all members of \({\pi }_{{\mathcal{H}}}^{* }\). In this case, 10,000 models were sampled.
