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On Oversquashing in Graph Neural Networks Through the Lens of Dynamical Systems

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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.

Alessio Gravina, Moshe Eliasof, Claudio Gallicchio, Davide Bacciu, Carola-Bibiane Sch\"onlieb• 2024

Related benchmarks

TaskDatasetResultRank
Graph RegressionPeptides struct LRGB (test)
MAE0.2485
238
Graph ClassificationPeptides-func LRGB (test)
AP0.6751
196
Graph RegressionPeptides-struct
MAE0.2485
134
Multi-label Graph ClassificationPeptides func
Average Precision67.51
52
Diameter predictionECHO-Synth
MAE1.121
23
Node Eccentricity PredictionECHO-Synth
MAE4.84
23
Single-Source Shortest Path PredictionECHO-Synth
MAE0.896
23
Atomic partial charge predictionECHO-Charge
MSE1.251
11
Total molecular energy predictionECHO-Energy
MSE2.652
11
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