Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

1 code implementation • 20 May 2020 • Lior Hirschfeld, Kyle Swanson, Kevin Yang, Regina Barzilay, Connor W. Coley

While we believe these results show that existing UQ methods are not sufficient for all common use-cases and demonstrate the benefits of further research, we conclude with a practical recommendation as to which existing techniques seem to perform well relative to others.

Drug Discovery Experimental Design +3