Use a heterogeneous graph convolutional network when nodes connect through multiple edge types, such as single, double, triple, or aromatic molecular bonds. It adapts message passing by learning relation-specific parameters instead of treating every edge identically. section 5.4.3
A practical implementation follows this pipeline:
- Store one parameter matrix per relation, indexed by each edge's type. section 5.4.3
- Run PyG message passing with summation aggregation, passing node features, edge indices, and edge types. section 5.4.3
Molecular graph generation
A variational graph autoencoder can encode molecular graphs with heterogeneous bond types, decode adjacency and node features, and predict a molecular property such as QED.
