Fig. 2
From: Learning protein-ligand binding affinity with atomic environment vectors
Propagation of AEVs, \({\mathbf {G}}_i^X\), through atomic NNs for the four atoms of a hypothetical system composed of two hydrogen atoms, one carbon atom, and one oxygen atom. The AEVs, \({\mathbf {G}}_i^X\), are constructed for each atom i of element X as described in the main text and propagated through the atomic NN of the corresponding element (NNs with the same colors have the same weights). All atomic contributions are finally summed together to obtain the pK prediction. Loosely adapted from Smith et al. [28]