Fig. 9: Extreme values in prediction.
From: Outlier-detection for reactive machine learned potential energy surfaces
A shows the values of the absolute error (blue) and variance (red) or NLL (purple) for each of the samples identified to have the largest error and its corresponding index. Molecular structures are shown in C with their corresponding index and the model for which the structure is identified to have the largest error. B is similar to A but for the structures identified to have the largest variance. The corresponding structures are shown in D.
