Fig. 6: Graph representation of a molecule.
a Molecular structure. b adjacency matrix (Aj), and c feature matrix (Xj) of 2,6-dinitrotoluene.
Fig. 6: Graph representation of a molecule. | npj Computational Materials
a Molecular structure. b adjacency matrix (Aj), and c feature matrix (Xj) of 2,6-dinitrotoluene.
