An Efficient Subgraph GNN with Provable Substructure Counting Power
Abstract
We investigate the enhancement of graph neural networks' (GNNs) representation power through their ability in substructure counting. Recent advances have seen the adoption of subgraph GNNs, which partition an input graph into numerous subgraphs, subsequently applying GNNs to each to augment the graph's overall representation. Despite their ability to identify various substructures, subgraph GNNs are hindered by significant computational and memory costs. In this paper, we tackle a critical question: Is it possible for GNNs to count substructures both efficiently and provably? Our approach begins with a theoretical demonstration that the distance to rooted nodes in subgraphs is key to boosting the counting power of subgraph GNNs. To avoid the need for repetitively applying GNN across all subgraphs, we introduce precomputed structural embeddings that encapsulate this crucial distance information. Experiments validate that our proposed model retains the counting power of subgraph GNNs while achieving significantly faster performance.
Benchmark Results
Tested on 2 datasets 1 baseline value reported too low
Tables show presented results in global context (best 3 papers + GCN + MLP).
OGB
| # | Model | ROC-AUC ↑ | Paper |
|---|---|---|---|
| 1 | Multi-RF Fusion with Multi-GNN Blending | 0.8476
±0.0002 | |
| 2 | HyperFusion | 0.8475
±0.0003 | |
| 3 | PAS+FPs | 0.8420
±0.0015 | |
| 8 | CIN | 0.8094
±0.0057 | This paper |
| 9 | GatedGCN | 0.8090
±0.0160 | |
| 18 | GSN | 0.8039
±0.0090 best reported | best at pub: Boosting the Cycle Counting Power of Graph Neural Networks with I$^2$-GNNs (ICLR 2022) best today: GRANOLA: Adaptive Normalization for Graph Neural Networks (NeurIPS 2024) |
| 30 | SUN | 0.8003
±0.0055 | This paper |
| 37 | DGN | 0.7970
±0.0097 | This paper |
| 38 | GIN-AK+ | 0.7961
±0.0119 | prev best: Geodesic Graph Neural Network for Efficient Graph Representation Learning (NeurIPS 2022) Improvement within reported uncertainty; not highlighted. |
| 53 | ESC-GNN | 0.7921
±0.0084 | This paper |
| 62 | PNA | 0.7905
±0.0132 | This paper |
| 75 | I^2-GNN | 0.7868
±0.0093 | This paper |
| 83 | PL-GNN | 0.7849
±0.0101 | This paper |
| 86 | NGNN | 0.7834
±0.0186 | This paper |
| 100 | OSAN | 0.7801
±0.0104 | This paper |
| 109 | GIN | 0.7780
±0.0182 best reported | best at pub: GRPE: Relative Positional Encoding for Graph Transformer (2022) Difference within reported uncertainty; not counted as underperformance. |
| 130 | Graphtransformer | 0.7740
±0.0177 | This paper |
| 160 | GraphSAGE | 0.7690
±0.0136 | |
| 166 | DSS-GNN | 0.7678
±0.0166 | This paper |
GNNBenchmark
| # | Model | Accuracy ↑ | Paper |
|---|---|---|---|
| 19 | ESC-GNN | 1.0000 | This paper |
| 18 | I^2-GNN | 1.0000 | This paper |
| 1 | PPGN | 1.0000 | |
| 2 | RW-AgentNet | 1.0000 | |
| 3 | AgentNet | 1.0000 | |
| 8 | GCN | 1.0000 | |
| 49 | 3-GNN | 0.9570 | This paper |
| 78 | MPNN | 0.1000 | This paper |
