Fig. 5.

(a) Three categories of molecular descriptors; 1D (one-dimensional), 2D, and 3D descriptors. 1D descriptors depend on molecular formula; 2D descriptors contain 2D molecular fingerprints; 3D descriptors provide information about 3D geometric information of any molecule. (b) Schematic representation describing the process of making a graph convolution model of a molecule. G represents graph descriptors, A represents a set of atoms, B represents a set of bonds, and X and Y represent the atom content matrix.