Papers › Edge Attention-based Multi-Relational Graph Convolutional Networks
Edge Attention-based Multi-Relational Graph Convolutional Networks
Chao Shang, Qinqing Liu, Ko-Shin Chen, Jiangwen Sun, Jin Lu, Jin-Feng Yi, Jinbo Bi
Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the network to learn a dynamic and adaptive aggregation of the neighborhood. We propose a new GCN model on the graphs where edges are characterized in multiple views or precisely in terms of multiple relationships. For instance, in chemical graph theory, compound structures are often represented by the hydrogen-depleted molecular graph where nodes correspond to atoms and edges correspond to chemical bonds. Multiple attributes can be important to characterize chemical bonds, such as atom pair (the types of atoms that a bond connects), aromaticity, and whether a bond is in a ring. The different attributes lead to different graph representations for the same molecule. There is growing interests in both chemistry and machine learning fields to directly learn molecular properties of compounds from the molecular graph, instead of from fingerprints predefined by chemists. The proposed GCN model, which we call edge attention-based multi-relational GCN (EAGCN), jointly learns attention weights and node features in graph convolution. For each bond attribute, a real-valued attention matrix is used to replace the binary adjacency matrix. By designing a dictionary for the edge attention, and forming the attention matrix of each molecule by looking up the dictionary, the EAGCN exploits correspondence between bonds in different molecules. The prediction of compound properties is based on the aggregated node features, which is independent of the varying molecule (graph) size. We demonstrate the efficacy of the EAGCN on multiple chemical datasets: Tox21, HIV, Freesolv, and Lipophilicity, and interpret the resultant attention weights.
In Syntology Open this paper in Syntology's Atlas, the map of the papers in Syntology's graph and their citations.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Tasks
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Methods
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections