Figure 2.

Panels a)-c) show views along the reciprocal axes of the CSD structure NICOAM03. The gray molecule is the canonical conformer, and blue represents all the symmetry images that could potentially participate in graph convolution. Messages pass to and within the canonical conformer, and after the node update, the nodes’ feature vectors are copied to the symmetry images. Panel d) shows the Kamada Kawai visualization of the directed graph. Green nodes correspond to atoms of the canonical conformer, while red nodes correspond to atoms of the symmetry-related images of the canonical conformer. Green and red edges correspond to intra- and intermolecular graph connections, respectively.