Fig. 3: Illustration of weighted colored element-specific algebraic graphs.
From: Algebraic graph-assisted bidirectional transformers for molecular property prediction
a The molecular structure of 2-Trifluoroacetyl. b, c Represent a traditional graph representation and a colored graph representation, respectively. d Illustration of the process of decomposing a colored graph into element-specific CC, FO, and CH subgroups, where element refers to the chemical element in this study, e.g., H, C, N. e Illustration of weighted colored element-specific subgraph GSH, its adjacency matrix, and Laplacian matrix, where Ψ refers to the weight of the edge in subgraph.
