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Can Graph Neural Networks Count Substructures?

NeurIPS 2020 · Graph learning › GNN architectures · approach: Substructure-aware GNN expressivity · 25 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
Use LRP with depth-1 egonets for substructure countingLRP · Synthetic graphs, radius-1 patternsnormalized test MSE: 1.56E-4 (triangle) and 2.17E-5 (3-star) on Erdős-Renyi; 2.47E-4 (triangle) and 1.88E-6 (3-star) on Random RegularHelped
Use LRP-1-3 instead of PPGNSynthetic random graphs · Triangle induced-subgraph-countnormalized test MSE: 5.08E-8 vs 1.56E-4 (Erdős-Renyi); 1.40E-6 vs 2.47E-4 (Random Regular)Mixed
Use Deep LRP-1-3 with early stoppingDeep LRP-1-3 · ogbg-molhiv testROC-AUC (%): 76.87$\pm$1.80 -> 77.19$\pm$\textbf{1.40}Helped
Use Deep LRP-5-1 instead of MPNNQM9 · ε_homo testMAE: 0.00541 -> 0.00254Helped
Use Deep LRP-5-1 instead of MPNNQM9 · ε_lumo testMAE: 0.00623 -> 0.00277Helped
Use Deep LRP-5-1 instead of MPNNQM9 · Δε testMAE: 0.0066 -> 0.00353Helped
Use Deep LRP-7-1 instead of GatedGCN-E-PE without feature augmentationZINC · ZINC testMAE: 0.214 $\pm$ 0.013 -> 0.223 $\pm$ 0.008Hurt
Use Deep LRP-5-1 instead of PPGNQM9 · Total lossLoss: 0.0512 -> 0.0567Hurt
Use MPNNs or 2-IGNs to count connected induced patterns with at least 3 nodesMPNNs and 2-IGNs · Attributed graphs, connected patterns with 3 or more nodesinduced-subgraph-count expressivityHurt
Use MPNNs or 2-IGNs to count star-shaped subgraphsMPNNs and 2-IGNs · Attributed graphs, star-shaped patternssubgraph-count expressivityHelped
Increase tuple order to k for counting patterns of size at most kk-WL and k-IGN · Attributed graphs, patterns of at most k nodessubgraph and induced-subgraph count expressivityHelped
Limit k-WL to T iterationsk-WL · Path patterns with (k+1)2^T or more nodesinduced-subgraph-count expressivity: (k+1)2^T or more nodesHurt

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