Where Did the Gap Go? Reassessing the Long-Range Graph Benchmark

1 Sep 2023  ·  Jan Tönshoff, Martin Ritzert, Eran Rosenbluth, Martin Grohe ·

The recent Long-Range Graph Benchmark (LRGB, Dwivedi et al. 2022) introduced a set of graph learning tasks strongly dependent on long-range interaction between vertices. Empirical evidence suggests that on these tasks Graph Transformers significantly outperform Message Passing GNNs (MPGNNs). In this paper, we carefully reevaluate multiple MPGNN baselines as well as the Graph Transformer GPS (Ramp\'a\v{s}ek et al. 2022) on LRGB. Through a rigorous empirical analysis, we demonstrate that the reported performance gap is overestimated due to suboptimal hyperparameter choices. It is noteworthy that across multiple datasets the performance gap completely vanishes after basic hyperparameter optimization. In addition, we discuss the impact of lacking feature normalization for LRGB's vision datasets and highlight a spurious implementation of LRGB's link prediction metric. The principal aim of our paper is to establish a higher standard of empirical rigor within the graph machine learning community.

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Results from the Paper


 Ranked #1 on Link Prediction on PCQM-Contact (MRR-ext-filtered metric)

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Task Dataset Model Metric Name Metric Value Global Rank Result Benchmark
Node Classification COCO-SP GCN-tuned macro F1 0.1338±0.0007 # 13
Node Classification COCO-SP GPS-tuned macro F1 0.3884±0.0055 # 1
Node Classification COCO-SP GatedGCN-tuned macro F1 0.2922±0.0018 # 4
Node Classification COCO-SP GINE-tuned macro F1 0.2125±0.0009 # 10
Node Classification PascalVOC-SP GPS-tuned macro F1 0.4440±0.0065 # 1
Node Classification PascalVOC-SP GatedGCN-tuned macro F1 0.3880±0.0040 # 3
Node Classification PascalVOC-SP GINE-tuned macro F1 0.2718±0.0054 # 11
Node Classification PascalVOC-SP GCN-tuned macro F1 0.2078±0.0031 # 13
Link Prediction PCQM-Contact GPS-tuned MRR 0.3498±0.0005 # 4
MRR-ext-filtered 0.4703±0.0014 # 1
Link Prediction PCQM-Contact GatedGCN-tuned MRR 0.3495±0.0010 # 5
MRR-ext-filtered 0.4670±0.0004 # 2
Link Prediction PCQM-Contact GINE-tuned MRR 0.3509±0.0006 # 3
MRR-ext-filtered 0.4617±0.0005 # 3
Link Prediction PCQM-Contact GCN-tuned MRR 0.3424±0.0007 # 7
MRR-ext-filtered 0.4526±0.0006 # 4
Graph Classification Peptides-func GCN-tuned AP 0.6860±0.0050 # 5
Graph Classification Peptides-func GPS-tuned AP 0.6534±0.0091 # 16
Graph Classification Peptides-func GatedGCN-tuned AP 0.6765±0.0047 # 8
Graph Classification Peptides-func GINE-tuned AP 0.6621±0.0067 # 12
Graph Regression Peptides-struct GPS-tuned MAE 0.2509±0.0014 # 13
Graph Regression Peptides-struct GatedGCN-tuned MAE 0.2477±0.0009 # 8
Graph Regression Peptides-struct GINE-tuned MAE 0.2473±0.0017 # 6
Graph Regression Peptides-struct GCN-tuned MAE 0.2460±0.0007 # 3

Methods