9sunsforcjr/attention-and-edge-mpnn

Modified Pytorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y

Attention-and-Edge-MPNN

PyTorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y with some modifications.

models- Gated graph neural network(Base model), Gated graph neural network with attention, Edge memory network

aggregation , attention_aggregation , emn_aggregation ---> message aggregation classes

ggnn , attentionggnn , edge_memory_network ---> model architecture

modules ---> helper functions

Visualization ---> attribution score visualization

Rdkit-2020.03.4

Pytorch lightning-0.8.5

captum-0.2.0

GPyOpt-1.2.6