pretrain-cmpnn

This code is an attempt to bind two previous established methods, namely a GNN and DGI or masking, in order to predict the toxicity of chemicals.

• The Communicative Message Passing Neural Network (CMPNN) can be found in this GitHub repository: CMPNN GitHub Repository
• The pretraining strategies like masking and DGI are publicly available here: Pretrain-GNNs GitHub Repository