Author(s): Jonas Busk

Affiliation(s): Technical University of Denmark

Current state: development

Source code: github.com

Short description: A BioLib app for predicting atomization energies of QM9-like molecules with calibrated uncertainty using an ensemble of graph neural network models. For details about the method, please see our paper: https://doi.org/10.1088/2632-2153/ac3eb3.

Demonstration