Fig. 5: Performance of the PhysNet-GMM on the test set.
From: Outlier-detection for reactive machine learned potential energy surfaces
Residual plot of the error between reference and production is shown on the left. The 1000 points with the largest negative log-likelihood (NLL) value are shaded with a different color and directly reflect the model’s capability to detect outliers. The corresponding color bar represents the scale of the values. The panel in the centre shows the squared error distribution. Note that the x-axis of the centre panel is in logarithmic scale for clarity. The panel on the right displays the distribution of the NLL, which is used to quantify the uncertainty. Note that the axis of the NLL is cut for clarity.
