Fig. 1. Both global and local structure information is important for GNN. (a) The sight of GNNs in the second layer is shown in green as we take the carbon with orange as the center. In this example, a GNN with two layers fails to identify the ring structure of zearalenone. (b) The GNN should preserve local structure information in order to distinguish the methyl carboxylate moiety (orange ellipse) from other less essential substituents.
