Adaptive Graph Convolutional Neural Networks
Abstract
Graph Convolutional Neural Networks (Graph CNNs) are generalizations of classical CNNs to handle graph data such as molecular data, point could and social networks. Current filters in graph CNNs are built for fixed and shared graph structure. However, for most real data, the graph structures varies in both size and connectivity. The paper proposes a generalized and flexible graph CNN taking data of arbitrary graph structure as input. In that way a task-driven adaptive graph is learned for each graph data while training. To efficiently learn the graph, a distance metric learning is proposed. Extensive experiments on nine graph-structured datasets have demonstrated the superior performance improvement on both convergence speed and predictive accuracy.
Benchmark Results
Tested on 4 datasets
Tables show presented results in global context (best 3 papers + GCN + MLP).
MoleculeNet
| # | Model | ROC-AUC ↑ | Paper |
|---|---|---|---|
| 1 | HIMP | 0.8740
±0.0050 | |
| 2 | GINE w/ VN | 0.8720
±0.0030 | |
| 3 | NaiveGINe+ K=3 w/ VN | 0.8700
±0.0040 | |
| 14 | GCN | 0.8400
±0.0040 best reported | best today: Graph convolutions that can finally model local structure (2020) |
| 24 | GIN | 0.8290
±0.0069 | |
| 52 | AGCN | 0.8016 | This paper |
| 276 | NFP | 0.7341 | This paper |
| 302 | GraphConv | 0.7023 | This paper |
| # | Model | ROC-AUC ↑ | Paper |
|---|---|---|---|
| 1 | SE(3)-I MPPH | 0.9930
±0.0040 | |
| 2 | KA-GCN | 0.9920
±0.0050 | |
| 3 | KA-GAT | 0.9910
±0.0050 | |
| 19 | GCN | 0.9130
±0.0170 best reported | best today: OOD-GNN: Out-of-Distribution Generalized Graph Neural Network (2021) |
| 36 | GIN | 0.8810
±0.0250 | |
| 47 | AGCN | 0.8678 | This paper |
| 60 | GraphConv | 0.8450
±0.0510 best reported | best today: SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction (NeurIPS 2023) |
| 134 | NFP | 0.7469 | This paper |
| # | Model | ROC-AUC ↑ | Paper |
|---|---|---|---|
| 1 | KA-GAT | 0.8470
±0.0020 | |
| 2 | KA-GCN | 0.8420
±0.0010 | |
| 3 | GraphKAN | 0.8370
±0.0010 | |
| 66 | GIN | 0.6403
±0.0104 | |
| 125 | GCN | 0.6150
±0.0250 best reported | Difference within reported uncertainty; not counted as underperformance. |
| 199 | AGCN | 0.5921 | This paper |
| 228 | GraphConv | 0.5642 | This paper |
| 231 | NFP | 0.5525 | This paper |
| # | Model | ROC-AUC ↑ | Paper |
|---|---|---|---|
| 1 | GeomGCL | 0.7630 | |
| 2 | LiGhT DeepGPT | 0.7570
±0.0110 | |
| 3 | CoMPT | 0.7550 | |
| 14 | GCN | 0.7350
±0.0020 best reported | best today: Graph convolutions that can finally model local structure (2020) |
| 32 | GIN | 0.7095
±0.0027 | |
| 36 | AGCN | 0.7033 | This paper |
| 109 | GraphConv | 0.6496 | This paper |
| 134 | NFP | 0.6384 | This paper |
