On Oversquashing in Graph Neural Networks Through the Lens of Dynamical Systems
About
A common problem in Message-Passing Neural Networks is oversquashing -- the limited ability to facilitate effective information flow between distant nodes. Oversquashing is attributed to the exponential decay in information transmission as node distances increase. This paper introduces a novel perspective to address oversquashing, leveraging dynamical systems properties of global and local non-dissipativity, that enable the maintenance of a constant information flow rate. We present SWAN, a uniquely parameterized GNN model with antisymmetry both in space and weight domains, as a means to obtain non-dissipativity. Our theoretical analysis asserts that by implementing these properties, SWAN offers an enhanced ability to transmit information over extended distances. Empirical evaluations on synthetic and real-world benchmarks that emphasize long-range interactions validate the theoretical understanding of SWAN, and its ability to mitigate oversquashing.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Graph Regression | Peptides struct LRGB (test) | MAE0.2485 | 238 | |
| Graph Classification | Peptides-func LRGB (test) | AP0.6751 | 196 | |
| Graph Regression | Peptides-struct | MAE0.2485 | 134 | |
| Multi-label Graph Classification | Peptides func | Average Precision67.51 | 52 | |
| Diameter prediction | ECHO-Synth | MAE1.121 | 23 | |
| Node Eccentricity Prediction | ECHO-Synth | MAE4.84 | 23 | |
| Single-Source Shortest Path Prediction | ECHO-Synth | MAE0.896 | 23 | |
| Atomic partial charge prediction | ECHO-Charge | MSE1.251 | 11 | |
| Total molecular energy prediction | ECHO-Energy | MSE2.652 | 11 |