A Bayesian graph convolutional network for reliable prediction of molecular properties with uncertainty quantification
Seongok Ryu, Yongchan Kwon, Woo Youn Kim · Chemical Science · 2019
prediction illustrates that data noise affects the data-driven uncertainty more significantly than the model-driven one. Based on this finding, we could identify artefacts that arose from quantum mechanical calculations in the Harvard Clean Energy Project dataset. Consequently, the Bayesian GCN is critical for molecular applications under data-deficient conditions.