Figure 5.

This diagram represents a simplification of the structure of the epoxidation model, which was made up of one input layer, two hidden layers, and two output layers. The actual model had several additional nodes in the input and hidden layers. In the input layer, M represents the molecule input node, B is the bond input node, and two atom input nodes (for each atom associated with the bond). The bond epoxidation score (BES) quantifies the probability that the bond is a site of epoxidation based in the input from the nodes of the first hidden layer (H₁ and H₂). The molecule epoxidation score (MES) reflects the probability that the molecule will be epoxidized. This score is calculated with the information from the all molecule-level descriptors and the BES. The bond network and the molecule network are represented in orange and purple respectively [57].