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Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective

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arxiv 2206.07743 v1 pith:ZVTL6Q6V submitted 2022-06-15 cs.LG cs.AI

classification cs.LGcs.AI
keywords gnnsfeaturedeepovercorrelationdecorrdeepergraphissue
verification ladder T0 review T1 audit T2 compute T3 formal
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Recent years have witnessed remarkable success achieved by graph neural networks (GNNs) in many real-world applications such as recommendation and drug discovery. Despite the success, oversmoothing has been identified as one of the key issues which limit the performance of deep GNNs. It indicates that the learned node representations are highly indistinguishable due to the stacked aggregators. In this paper, we propose a new perspective to look at the performance degradation of deep GNNs, i.e., feature overcorrelation. Through empirical and theoretical study on this matter, we demonstrate the existence of feature overcorrelation in deeper GNNs and reveal potential reasons leading to this issue. To reduce the feature correlation, we propose a general framework DeCorr which can encourage GNNs to encode less redundant information. Extensive experiments have demonstrated that DeCorr can help enable deeper GNNs and is complementary to existing techniques tackling the oversmoothing issue.

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Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction

    cs.LG 2024-11 conditional novelty 6.0 of 10

    A systematic comparison shows ECFP fingerprints still beat GNNs at standard QSAR prediction, while GIN features and a new frequency-based fingerprint method (Sort & Slice) improve activity-cliff and property prediction.

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