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Long Range Graph Benchmark

Vijay Prakash Dwivedi · Ladislav Rampášek · Michael Galkin · Ali Parviz · Guy Wolf · Anh Tuan Luu · Dominique Beaini

Hall J (level 1) #1022

Keywords: [ graph datasets ] [ graph learning benchmark ] [ graph neural networks ] [ graph transformers ] [ long range dependencies ]

Abstract: Graph Neural Networks (GNNs) that are based on the message passing (MP) paradigm generally exchange information between 1-hop neighbors to build node representations at each layer. In principle, such networks are not able to capture long-range interactions (LRI) that may be desired or necessary for learning a given task on graphs. Recently, there has been an increasing interest in development of Transformer-based methods for graphs that can consider full node connectivity beyond the original sparse structure, thus enabling the modeling of LRI. However, MP-GNNs that simply rely on 1-hop message passing often fare better in several existing graph benchmarks when combined with positional feature representations, among other innovations, hence limiting the perceived utility and ranking of Transformer-like architectures. Here, we present the Long Range Graph Benchmark (LRGB) with 5 graph learning datasets: $\texttt{PascalVOC-SP}$, $\texttt{COCO-SP}$, $\texttt{PCQM-Contact}$, $\texttt{Peptides-func}$ and $\texttt{Peptides-struct}$ that arguably require LRI reasoning to achieve strong performance in a given task. We benchmark both baseline GNNs and Graph Transformer networks to verify that the models which capture long-range dependencies perform significantly better on these tasks. Therefore, these datasets are suitable for benchmarking and exploration of MP GNNs and Graph Transformer architectures that are intended to capture LRI.

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