Fig. 5From: Explainable uncertainty quantifications for deep learning-based molecular property predictionError-based calibration curves and ENCEs based on the aleatoric uncertainty for the Zinc15 testing set. The aleatoric uncertainty is calculated with (A) an ensemble of atom-based uncertainty models and (B) an ensemble of atom-based uncertainty models after post-hoc calibration. The calibration procedure reduces the ENCE of the ensemble method from 0.8148 to 0.1721Back to article page