Similarity ↑ ALDH1 VDR Innate 0.14 ± 0.00 0.13 ± 0.00 0. 2. Graph neural networks, which learn directly from the molecular graph . Molecular graphs are a direct numeric representation of molecular topology, with nodes and edges representing atoms and chemical bonds respectively. Both approaches share the same multi-layer perceptron, which either learns directly from molecular fingerprints, or from the output of several layers of graph convolutions . This enables a direct comparison between ECFPs and molecular graphs. Additionally, these methods enable robust uncertainty estimation through approximate Bayesian modelling. Both methods were implemented as such via anchored ensembling , which produces predictive posterior distributions that closely approximate exact Bayesian methods (see Materials and Methods).