Fig. 1

MultiChem: a practical tool for molecular property prediction. A Inputs. We employed two molecular graphs for our model. One is the Atom graph, which assigns atoms and bonds as nodes and edges. The other is the Bond graph, which allocates bonds and atoms as nodes and edges. B GNN for atom. We modified the graph attention network to incorporate the bond information from the other GNN and used it for the Atom graph. C GNN for bond. Similarly, we adapted the graph attention network to reflect the atom information from the GNN for the atom and exploited it to the Bond graph. D Attention. We adopted a self-attention mechanism between the nodes in the molecule to capture the long-distance features