Uncertainty quantification for predictions of atomistic neural networks

Abstract

, observed for nitro-containing aliphatic chains for which predictions were difficult although the training set contained several examples for nitro groups bound to aromatic molecules. The finding underlines the importance of the composition of the training data and provides chemical insight into how this affects the prediction capabilities of a ML model. Finally, the presented method can be used for information-based improvement of chemical databases for target applications through active learning optimization.

Topics & Concepts