UQ_validation_methods

Code used and described in

• "Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets"

Demo of evaluation metrics

Functions for the evaluation metrics used in the above study are collected in UQtools.py.

Code for generating Figures 1-4 for the toy datasets introducing the evaluation metrics is collected in the following colab link:

The following colab link calculates the uncertainty quantification (UQ) metrics and generates the plots described in the paper for an example set of uncertainty+error pair.

Models

Some of the models used in the study were published as part of this paper. These models can be found here The remaining models can be found here

Data

Uncertainty estimates and observed errors for the ML models/UQ methods are also found here