Uncertainty quantification for predictions of atomistic neural networks

1 code implementation • 14 Jul 2022 • Luis Itza Vazquez-Salazar, Eric D. Boittier, M. Meuwly

The results clarify that noise and redundancy complicate property prediction for molecules even in cases for which changes - e. g. double bond migration in two otherwise identical molecules - are small.

Active Learning Property Prediction +1