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Graph Neural Networks Need Cluster-Normalize-Activate Modules

NeurIPS 2024 · Graph learning › GNN architectures · approach: GNN generalization theory · 2 citations (OpenAlex)

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Proposes Cluster-Normalize-Activate (CNA), a plug-and-play GNN update module that k-means clusters node features, normalizes per cluster, and applies a learnable rational activation per cluster to mitigate oversmoothing.

Problem

Oversmoothing in deep message-passing GNNs, where node features converge to a common fixed point, limiting depth and expressivity for node classification, regression, and graph classification.

Approach

Replace the activation in each GNN update step with a three-stage module: k-means clustering of node features into super-nodes, per-cluster nonparametric normalization (instance-norm style), and a per-cluster learnable rational activation that also subsumes the affine transform, so each cluster gets its own projection.

Key results

Measured effects reported in the paper

What was changedWhereMeasuredEffect
Add CNA to GCNGCN · Coraaccuracy: 81.59$\pm$0.43 -> 93.66$\pm$0.48Helped
Add CNA to GraphSAGEGraphSAGE · Coraaccuracy: 80.58$\pm$0.49 -> 93.68$\pm$0.50Helped
Add CNA to TransformerConvTransformerConv · Coraaccuracy: 79.97$\pm$0.78 -> 93.50$\pm$0.58Helped
Add CNA to GATGAT · Coraaccuracy: 80.57$\pm$0.81 -> 92.94$\pm$0.71Helped
Add CNA to GCNGCN · Enzymesaccuracy: 36.97$\pm$3.08 -> 50.00$\pm$3.25Helped
Use TransformerConv with CNATransformerConv · Chameleon and SquirrelNMSE: Chameleon: 0.133$\pm$0.033 -> 0.131$\pm$0.033; Squirrel: 0.072$\pm$0.025 -> 0.068$\pm$0.027Helped
Add Cluster, Normalize, and Activate (ablation)GCN · Coraaccuracy: 81.59$\pm$0.43 -> 93.66$\pm$0.48Helped
Add Cluster, Normalize, and Activate (ablation)GCN · ogbn-arxivaccuracy: 69.65$\pm$0.19 -> 74.16$\pm$0.33Helped
Add Cluster and Normalize without Activate (ablation)GCN · Coraaccuracy: 81.59$\pm$0.43 -> 93.02$\pm$0.36Helped
Add Cluster only (ablation)GCN · Coraaccuracy: 81.59$\pm$0.43 -> 81.25$\pm$0.64No clear effect
Add Cluster only (ablation)GCN · ogbn-arxivaccuracy: 69.65$\pm$0.19 -> 69.65$\pm$0.19No clear effect
Add Cluster and Normalize without Activate (ablation)GCN · ogbn-arxivaccuracy: 69.65$\pm$0.19 -> 69.47$\pm$0.36Hurt

Surprising findings

Limitations

Experimental setup

Datasets: Cora CoraFull CiteSeer PubMed DBLP Computers Photo Chameleon Squirrel Texas Wisconsin ogbn-arxiv

Benchmarks: Cora CoraFull CiteSeer PubMed DBLP Computers Photo Chameleon Squirrel Texas Wisconsin ogbn-arxiv

Metrics: accuracy normalized mean squared error mean squared error Dirichlet energy number of parameters

Baselines: GCN GAT GraphSAGE TransformerConv Dir-GNN PairNorm GCNII G²-GCN DJ-GNN Exphormer SSP RevGAT-SelfKD

Builds on: Message-passing neural networks Rational activation functions GraphNorm Deep Group Normalization PairNorm

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