Exploring Consistency in Graph Representations:from Graph Kernels to Graph Neural Networks

Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. While graph kernel methods such as the Weisfeiler-Lehman subtree (WL-subtree) and Weisfeiler-Lehman optimal assignment (WLOA) kernels are effective in capturing similarity relationships, they rely heavily on predefined kernels and lack sufficient non-linearity for more complex data patterns. Our work aims to bridge the gap between neural network methods and kernel approaches by enabling GNNs to consistently capture relational structures in their learned representations. Given the analogy between the message-passing process of GNNs and WL algorithms, we thoroughly compare and analyze the properties of WL-subtree and WLOA kernels. We find that the similarities captured by WLOA at different iterations are asymptotically consistent, ensuring that similar graphs remain similar in subsequent iterations, thereby leading to superior performance over the WL-subtree kernel. Inspired by these findings, we conjecture that the consistency in the similarities of graph representations across GNN layers is crucial in capturing relational structures and enhancing graph classification performance. Thus, we propose a loss to enforce the similarity of graph representations to be consistent across different layers. Our empirical analysis verifies our conjecture and shows that our proposed consistency loss can significantly enhance graph classification performance across several GNN backbones on various datasets.

Paper

Similar papers

Peer review

Reviewer q7iD6/10 · confidence 3/52024-07-04

Summary

This work aims to bridge the gap between neural network methods and kernel methods by enabling GNNs to consistently capture relational structures in their learned representations. The authors propose a loss function that enforces the similarity of graph representations to remain consistent across different layers. Extensive experiments demonstrate that the proposed consistency loss can significantly enhance the graph classification performance of various GNN backbones on different datasets.

Strengths

This work explores the connection between kernels and GNNs, and proposes a consistency criterion. It has a strong theoretical foundation.

Weaknesses

1.Does the consistency loss effectively enhance the performance of various GNN backbones in the graph clustering task? 2.This algorithm does not seem suitable for application to large-scale datasets. 3. There are several typos and grammatical/spelling errors that should be corrected.

Questions

Please see ‘Weaknesses’.

Rating

6

Confidence

3

Soundness

3

Presentation

2

Contribution

3

Limitations

None

Reviewer NH7G7/10 · confidence 4/52024-07-11

Summary

The authors propose to improve the quality of graph embeddings in GNNs by encouraging a n motion of consistency in the representation obtained at the various layers.

Strengths

The work presented here offers interesting contributions: 1) a new perspective on understanding the graph classification performance of GNNs by examining the similarity relationships captured across different layers; 2) a novel consistency principle in both kernel and GNNs with theoretical proofs explaining how this principle enhances performance; 3) empirical evaluation across diverse GNN model types.

Weaknesses

The paper could be improved by: - devising an artificial experiments with graph datasets of increasing structural complexity and with an increasing label alphabet to show a link between the complexity of the task and the amount of improvement offered by the proposed technique

Questions

Suggestions could include: - reporting the run time information to gauge the tradeoff between the additional complexity and the performance improvement - reporting a critical difference diagram ( https://scikit-posthocs.readthedocs.io/en/latest/generated/scikit_posthocs.critical_difference_diagram.html ) to summarise the results of Table 1 and 2.

Rating

7

Confidence

4

Soundness

3

Presentation

3

Contribution

3

Limitations

Yes.

Reviewer 2j7s5/10 · confidence 3/52024-07-12

Summary

In this paper, the authors introduce the shortcomings of graph neural networks (GNNs) in capturing consistency and similarity relationships between graphs, and proposes a new loss function, aiming to enhance graph representation at different levels. Through theoretical analysis and experimental verification, the author proved that consistency loss can significantly improve the performance of GNN in graph classification tasks.

Strengths

1. The structure of the paper is clear and easy to follow. 2. The proposed method seems reasonable and sound. 3. The method is effective in comparison to base models.

Weaknesses

1. I have some concerns about the efficiency of the method. The authors give the limitation about additional computational costs, which is commendable. I suggest that the authors provide the complexity analysis, specific running times and memory usage to enable further evaluation of the paper. 2. The authors mention "across a wide range of base models and datasets" in the Introduction section, but the datasets used in experiments only have two classes. To further verify the effectiveness of the method on a wide range of datasets, I suggest that the author conduct experiments on datasets with more classes.

Questions

1. If only the consistency of the first and last layers of the graph representation is enhanced to replace the consistency constraints of all layers, how much will the experimental performance drop? Will there be an improvement compared to the base model? 2. Contrastive learning can also capture similarity between samples. Can the author give the differences and similarities between contrastive learning and the proposed method in the paper?

Rating

5

Confidence

3

Soundness

2

Presentation

3

Contribution

2

Limitations

None

Authorsrebuttal2024-08-08

Correction of typos in rebuttal

We apologize for a **mistake in our rebuttal**: The **second-to-last column** in **Table R3** should be titled **Improvements of $\mathcal{L}_{FL}$ over base models**, showing the improvement from applying the loss to the first and last layers. The **last column** should be titled **Improvements of $\mathcal{L}_{ALL}$ over base models**, indicating the impact of applying the loss to all layers.

Reviewer 2j7s2024-08-12

Thanks for the authors' responses

Thank you for taking the time to address my concerns. Just adding a multi-classification dataset does not allay my concerns. In addition, I think that the method of constraining the similarity relationship of the graph layer by layer is not novel enough. I will maintain my review score.

Authorsrebuttal2024-08-12

Dear Reviewer 2j7s: Thank you for your valuable feedback. We would like to emphasize the novelty of our work. To the best of our knowledge, this is the first study to investigate similarity consistency within the context of graph classification. Furthermore, we provide a theoretical analysis that connects our approach to graph kernels and demonstrates the effectiveness of our proposed consistency loss. We are not aware of any prior research that addresses this topic, so if you know of any related work, we would greatly appreciate your insights. Additionally, we have conducted as many experiments as possible during the rebuttal period, including a complexity analysis (in our general response), experiments demonstrating the effectiveness of adding the consistency loss only between the first and last layers, and a comparison with a contrastive learning method, which is fundamentally different from our approach. If you believe that adding one multi-class dataset is insufficient, would adding more multi-class datasets change your mind? If so, we will do our best to conduct additional experiments in the remaining two days.

Reviewer 2j7s2024-08-12

Thanks for the authors' responses

Yes, if the authors add more multi-class datasets, I will increase my rating.

Authorsrebuttal2024-08-13

Thank you for your feedback on the multi-class datasets. In response, we have included 3 additional multi-class datasets and our proposed loss function continues to consistently outperform the baseline models. On COIL-RAG Dataset(100-Class) | COIL-RAG | GCN | GIN | GraphSAGE | GTransformer | GMT | | ----------------------------------- | ---------- | ---------- | ---------- | ------------ | ---------- | | Baseline | 91.72±1.65 | 93.33±1.48 | 89.56±2.37 | 83.74±3.17 | 90.85±1.91 | | +$\mathcal{L}_{\text{consistency}}$ | 93.38±1.64 | 94.03±1.33 | 92.31±1.32 | 91.67±1.88 | 92.00±1.43 | On COLLAB Dataset(3-Class) | COLLAB | GIN | GMT | GCN | GraphSAGE | GTransformer | | :---------------------------------: | :--------: | :--------: | :--------: | :--------: | :----------: | | Baseline | 79.84±1.05 | 80.36±1.15 | 81.72±0.84 | 78.92±1.20 | 80.36±0.56 | | +$\mathcal{L}_{\text{consistency}}$ | 84.16±0.81 | 82.80±0.61 | 83.44±0.45 | 82.12±0.78 | 80.48±0.47 | On IMDB-MULTI dataset(3-Class) | IMDB-MULTI | GIN | GMT | GCN | GraphSAGE | GTransformer | | :---------------------------------: | :--------: | :--------: | :--------: | :--------: | :----------: | | Baseline | 52.13±1.42 | 54.13±2.90 | 55.07±1.24 | 51.33±2.95 | 53.33±1.12 | | +$\mathcal{L}_{\text{consistency}}$ | 53.46±2.44 | 54.80±1.42 | 56.27±1.00 | 54.27±1.24 | 56.53±1.54 |

Reviewer 2j7s2024-08-13

Thanks for the authors' responses.

I hope our discussions can be included in the revised version.

Authorsrebuttal2024-08-13

Thank you for raising your score. We will include additional experiments in the next version as suggested.

Area Chair Mhek2024-08-07

Dear reviewers and author(s), I am very much looking forward to a fruitful discussion! Dear author(s), Thanks you very much for your submission and rebuttal. Dear reviewers, Thank you very much for your reviews! The authors have carefully responded to your criticisms and concerns, please have a look at all reviews and the rebuttal. Does anything there change your opinion? Best, your AC

Authorsrebuttal2024-08-12

Request for Reviewers' Feedback on Rebuttal

Dear reviewers: We would like to kindly remind you that author-reviewer discussion will end in 2 days. Could you take a look at our rebuttal and let us know if our rebuttal has addressed your concerns? As our paper is currently on the borderline, your input will be greatly appreciated. Best

Reviewer q7iD2024-08-12

Thanks for the author's responses. Most of my concerns are addressed, therefore I improve my score slightly.

Authorsrebuttal2024-08-12

Thank you for taking the time to read our rebuttal. We're glad that our response addressed most of your concerns and appreciate your updated score. Your insights have been invaluable in improving our submission. We'll be sure to incorporate your suggestions into our next version.

Nils M. Kriege12024-11-12

The relevance of order consistency in Theorem 3.4

This is very nice work! Could you comment on the following observation? Theorem 3.4 gives a statement that should hold for iterative kernels that are (i) monotonically decreasing and (ii) preserve order consistency. However, it appears that the second property (order consistency) is not relevant to make this statement. The proof does not refer to this property and also does not seem to implicitly rely on it in any way. Could this assumption be removed to obtain a stronger theorem? This would slightly weaken the motivation for order consistency, in my opinion.

Xuyuan Liu12024-12-11

Thank you for your insightful comment. Indeed, in our initial version, we demonstrated that the monotonic decrease principle alone is sufficient to prove the increased decision margin on the training data. We have now explored the effects of combining both principles and found out that they can provide guarantees on the test data. As a result, we updated our Theorem 3.4 and provided the new proof in the latest version available on arXiv. We will incorporate these updates in the final camera-ready version. Due to the publication delay on arXiv,we have attached a [link](https://drive.google.com/file/d/1Q-IrG1ZJR5TQeLuLNfAII9ZblHIUQn3t/view?usp=sharing) to the revised document for your reference. Best regards, Authors

Program Chairsdecision2024-09-25

Decision

Accept (poster)

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