Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Table 1 ADIOS schema for graph dataset

Variable	Description	Array shape
x	Features associated to nodes	(#nodes, #node features)
edge index	Edge connectivity between nodes	(#2, #edges)
edge attr	Features associated to edges	(#edges, #edge features)
y	Target features in graph-level or node-level	(#target, #features)

ISSN: 1758-2946