Graph Transformers (GTs) such as SAN and GPS have been shown to be universal function approximators. We show that when extending MPGNNs and even 2-layer MLPs with the same positional encodings that GTs use, they also become universal function approximators on graphs. All these results hold in the non-uniform case where a different network may be used for every graph size. In order to show meaningful differences between GTs and MPGNNs we then consider the uniform setting where a single network needs to work for all graph sizes. First, we show that none of the above models is universal in that setting. Then, our main technical result is that there are functions that GTs can express while MPGNNs with virtual nodes cannot and vice versa, making their uniform expressivity provably different. We show this difference empirically on synthetic data and observe that on real-world data global information exchange through graph transformers and conceptually simpler MPGNNs with virtual nodes achieve similar performance gains over message passing on various datasets.
Distinguished In Uniform: Self-Attention Vs. Virtual Nodes
Eran Rosenbluth Jan Tönshoff Martin Ritzert Berke Kisin Martin Grohe