DRew: Dynamically Rewired Message Passing with Delay
About
Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Molecular property prediction | QM9 (test) | mu1.93 | 245 | |
| Graph Regression | Peptides struct LRGB (test) | MAE0.2517 | 238 | |
| Graph Classification | Peptides-func LRGB (test) | AP0.715 | 196 | |
| Graph Regression | Peptides-struct | MAE0.2517 | 134 | |
| Graph Classification | Peptides func | AP71.5 | 110 | |
| Graph Regression | Peptides struct (test) | MAE0.2536 | 97 | |
| Node Classification | PascalVOC-SP LRGB (test) | F1 Score33.14 | 60 | |
| Multi-label Graph Classification | Peptides func | Average Precision71.5 | 52 | |
| Multilabel Graph Classification | Peptides-func LRGB (test) | AP71.5 | 50 | |
| Graph Classification | Peptides-func LRGB | AP71.5 | 35 |