Figure 24.

Schematic illustration of the crystal graph CNN developed by Xie and Grossman.²²³ Reprinted from Xie and Grossman.²²³ Copyright 2018 by the American Physical Society. After representing the crystal structure as a graph (a) by using the atoms as nodes and the bonds as edges, the graph can be fed into a graph CNN (b). For each node of the graph, K convolutional layers and L₁ hidden layers are used to create a new graph that is then, after pooling, sent to L₂ hidden layers.