Towards Quantifying Long-Range Interactions in Graph Machine Learning: a Large Graph Dataset and a Measurement

Abstract

Long-range dependencies are critical for effective graph representation learning, yet most existing datasets focus on small graphs tailored to inductive tasks, offering limited insight into long-range interactions. Current evaluations primarily compare models employing global attention (e.g., graph transformers) with those using local neighborhood aggregation (e.g., message-passing neural networks) without a direct measurement of long-range dependency. In this work, we introduce $\texttt{City-Networks}$, a novel large-scale transductive learning dataset derived from real-world city road networks. This dataset features graphs with over $10^5$ nodes and significantly larger diameters than those in existing benchmarks, naturally embodying long-range information. We annotate the graphs based on local node eccentricities, ensuring that the classification task inherently requires information from distant nodes. Furthermore, we propose a generic measurement based on the Jacobians of neighbors from distant hops, offering a principled quantification of long-range dependencies. Finally, we provide theoretical justifications for both our dataset design and the proposed measurement, particularly by focusing on over-smoothing and influence score dilution, which establishes a robust foundation for further exploration of long-range interactions in graph neural networks.