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How Universal Polynomial Bases Enhance Spectral Graph Neural Networks: Heterophily, Over-smoothing, and Over-squashing

ICML 2024 · Graph learning › GNN architectures · approach: Spectral GNN design · 7 citations (OpenAlex)

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Proposes UniBasis, a universal polynomial basis that mixes a homophily basis with an adaptive heterophily basis whose angles are set from an estimated homophily ratio, yielding the UniFilter spectral GNN that resists over-smoothing and over-squashing.

Problem

Fixed predefined polynomial bases in spectral GNNs ignore varying graph heterophily degrees, leading to suboptimal performance on heterophilous graphs, and polynomial propagation suffers from over-smoothing and over-squashing.

Approach

Construct an adaptive heterophily basis whose vectors are mutually separated by an angle (pi/2)(1-h) via an orthogonal-polynomial-style recurrence, and combine it with the homophily basis through a mixing parameter tau, so the basis adapts to the graph's homophily ratio estimated from training labels.

Key results

Measured effects reported in the paper

What was changedWhereMeasuredEffect
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. JacobiConv · Cora (60%/20%/20% split)accuracy (%): 88.98 $\pm$ 0.72 -> 89.49 $\pm$ 1.35Helped
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. Specformer · Citeseer (60%/20%/20% split)accuracy (%): 81.49 $\pm$ 0.94 -> 81.39 $\pm$ 1.32Hurt
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. EvenNet · Pubmed (60%/20%/20% split)accuracy (%): 90.87 $\pm$ 0.34 -> 91.44 $\pm$ 0.50Helped
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. OptBasisGNN · Actor (60%/20%/20% split)accuracy (%): 42.39 $\pm$ 0.52 -> 40.84 $\pm$ 1.21Hurt
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. Specformer · Chameleon (60%/20%/20% split)accuracy (%): 74.72 $\pm$ 1.29 -> 75.75 $\pm$ 1.65Helped
replace the fixed polynomial basis with the adaptive universal basisUniFilter vs. Specformer · Squirrel (60%/20%/20% split)accuracy (%): 64.64 $\pm$ 0.81 -> 67.40 $\pm$ 1.25Helped
replace the model-optimized baseline with UniFilterUniFilter vs. GCNII · Cora (48%/32%/20% split)accuracy (%): 88.37 $\pm$ 1.25 -> 89.12 $\pm$ 0.87Helped
replace the model-optimized baseline with UniFilterUniFilter vs. GCNII · Citeseer (48%/32%/20% split)accuracy (%): 77.33 $\pm$ 1.48 -> 80.28 $\pm$ 1.31Helped
replace the model-optimized baseline with UniFilterUniFilter vs. GCNII · Pubmed (48%/32%/20% split)accuracy (%): 90.15 $\pm$ 0.43 -> 90.19 $\pm$ 0.41Helped
replace the model-optimized baseline with UniFilterUniFilter vs. GloGNN++ · Actor (48%/32%/20% split)accuracy (%): 37.70 $\pm$ 1.40 -> 37.79 $\pm$ 1.11Helped
replace the model-optimized baseline with UniFilterUniFilter vs. GloGNN++ · Chameleon (48%/32%/20% split)accuracy (%): 71.21 $\pm$ 1.84 -> 73.66 $\pm$ 2.44Helped
replace the model-optimized baseline with UniFilterUniFilter vs. LINKX · Squirrel (48%/32%/20% split)accuracy (%): 61.81 $\pm$ 1.80 -> 64.26 $\pm$ 1.46Helped

Surprising findings

Limitations

Experimental setup

Datasets: Cora Citeseer Pubmed Actor Chameleon Squirrel

Benchmarks: Cora Citeseer Pubmed Actor Chameleon Squirrel

Metrics: accuracy Dirichlet energy

Baselines: SGC SIGN ASGC GPR-GNN EvenNet ChebNet ChebNetII BernNet JacobiConv OptBasisGNN Specformer GCN

Builds on: ChebNet BernNet JacobiConv GPR-GNN OptBasisGNN

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