Using the HBA and HBD final embeddings, one can construct another graph that corresponds to the interaction network originally proposed by and referred to as the mixture graph in . This graph consists of a couple of nodes, one representing the HBA and the other representing the HBD. Both nodes are attributed with the corresponding final molecular embedding computed by the molecular-level GNN. The edge connecting these nodes represents the intermolecular interaction between HBA and HBD due to hydrogen bonding, and it is attributed with the vector: where the superscripts #HBAs and #HBDs refer to the number of sites acting as hydrogen bond acceptors or donors, respectively. The subscript refers to the corresponding HBA or HBD species. Ad-ditionally, self-loops are added to both nodes in the mixture graph which represent the intramolecular interactions due to hydrogen bonding and can be computed as