Fig. 4
From: Explainable uncertainty quantifications for deep learning-based molecular property prediction
Confidence-based calibration curves and ECEs based on the aleatoric uncertainty for the Zinc15 testing set. The aleatoric uncertainty is calculated with (A) a single atom-based uncertainty model, (B) an ensemble of atom-based uncertainty models, and (C) an ensemble of atom-based uncertainty models after post-hoc calibration. The calibration procedure reduces the ECE of the ensemble method from 0.3952 to 0.0722. The shaded area shown in (A) is 95% CI calculated with 30 independent models