Group Contrastive Self-Supervised Learning on Graphs

We study self-supervised learning on graphs using contrastive methods. A general scheme of prior methods is to optimize two-view representations of input graphs. In many studies, a single graph-level representation is computed as one of the contrastive objectives, capturing limited characteristics of graphs. We argue that contrasting graphs in multiple subspaces enables graph encoders to capture more abundant characteristics. To this end, we propose a group contrastive learning framework in this work. Our framework embeds the given graph into multiple subspaces, of which each representation is prompted to encode specific characteristics of graphs. To learn diverse and informative representations, we develop principled objectives that enable us to capture the relations among both intra-space and inter-space representations in groups. Under the proposed framework, we further develop an attention-based representor function to compute representations that capture different substructures of a given graph. Built upon our framework, we extend two current methods into GroupCL and GroupIG, equipped with the proposed objective. Comprehensive experimental results show our framework achieves a promising boost in performance on a variety of datasets. In addition, our qualitative results show that features generated from our representor successfully capture various specific characteristics of graphs.

[1]  Eli Shechtman,et al.  Matching Local Self-Similarities across Images and Videos , 2007, 2007 IEEE Conference on Computer Vision and Pattern Recognition.

[2]  Max Welling,et al.  Semi-Supervised Classification with Graph Convolutional Networks , 2016, ICLR.

[3]  Shuiwang Ji,et al.  Second-Order Pooling for Graph Neural Networks , 2020, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[4]  Zhangyang Wang,et al.  Graph Contrastive Learning with Augmentations , 2020, NeurIPS.

[5]  Chun Wang,et al.  MGAE: Marginalized Graph Autoencoder for Graph Clustering , 2017, CIKM.

[6]  Michael Tschannen,et al.  On Mutual Information Maximization for Representation Learning , 2019, ICLR.

[7]  Geoffrey E. Hinton,et al.  A Simple Framework for Contrastive Learning of Visual Representations , 2020, ICML.

[8]  Kaveh Hassani,et al.  Contrastive Multi-View Representation Learning on Graphs , 2020, ICML.

[9]  Shuiwang Ji,et al.  Self-Supervised Learning of Graph Neural Networks: A Unified Review , 2021, ArXiv.

[10]  Pietro Liò,et al.  Graph Attention Networks , 2017, ICLR.

[11]  Jungmin Lee,et al.  Attention-based Ensemble for Deep Metric Learning , 2018, ECCV.

[12]  Weihong Deng,et al.  Hybrid-Attention Based Decoupled Metric Learning for Zero-Shot Image Retrieval , 2019, 2019 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[13]  Yatao Bian,et al.  Self-Supervised Graph Transformer on Large-Scale Molecular Data , 2020, NeurIPS.

[14]  Alexei A. Efros,et al.  Context Encoders: Feature Learning by Inpainting , 2016, 2016 IEEE Conference on Computer Vision and Pattern Recognition (CVPR).

[15]  Shuiwang Ji,et al.  Graph Representation Learning via Hard and Channel-Wise Attention Networks , 2019, KDD.

[16]  Ming-Wei Chang,et al.  BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding , 2019, NAACL.

[17]  Jure Leskovec,et al.  How Powerful are Graph Neural Networks? , 2018, ICLR.

[18]  Jian Tang,et al.  InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization , 2019, ICLR.

[19]  Qiang Liu,et al.  Deep Graph Contrastive Representation Learning , 2020, ArXiv.

[20]  Shuiwang Ji,et al.  Deep Learning of High-Order Interactions for Protein Interface Prediction , 2020, KDD.

[21]  Jan Eric Lenssen,et al.  Fast Graph Representation Learning with PyTorch Geometric , 2019, ArXiv.

[22]  Yizhu Jiao,et al.  Sub-graph Contrast for Scalable Self-Supervised Graph Representation Learning , 2020, 2020 IEEE International Conference on Data Mining (ICDM).

[23]  Vijay S. Pande,et al.  MoleculeNet: a benchmark for molecular machine learning , 2017, Chemical science.

[24]  William L. Hamilton Graph Representation Learning , 2020, Synthesis Lectures on Artificial Intelligence and Machine Learning.

[25]  Jihoon Yang,et al.  Walk-weighted subsequence kernels for protein-protein interaction extraction , 2010, BMC Bioinformatics.

[26]  Yao Zhang,et al.  Sub2Vec: Feature Learning for Subgraphs , 2018, PAKDD.

[27]  I. Gutman,et al.  Protein Sequence Comparison Based on Physicochemical Properties and the Position-Feature Energy Matrix , 2017, Scientific Reports.

[28]  Mo Yu,et al.  Self-Supervised Learning for Contextualized Extractive Summarization , 2019, ACL.

[29]  Natalia Gimelshein,et al.  PyTorch: An Imperative Style, High-Performance Deep Learning Library , 2019, NeurIPS.

[30]  Max Welling,et al.  Variational Graph Auto-Encoders , 2016, ArXiv.

[31]  Guo-Jun Qi,et al.  Contrastive Learning With Stronger Augmentations , 2021, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[32]  Jure Leskovec,et al.  node2vec: Scalable Feature Learning for Networks , 2016, KDD.

[33]  Alexei A. Efros,et al.  Unsupervised Visual Representation Learning by Context Prediction , 2015, 2015 IEEE International Conference on Computer Vision (ICCV).

[34]  Michal Valko,et al.  Bootstrapped Representation Learning on Graphs , 2021, ArXiv.

[35]  Shuiwang Ji,et al.  Noise2Same: Optimizing A Self-Supervised Bound for Image Denoising , 2020, NeurIPS.

[36]  Yoshua Bengio,et al.  Learning deep representations by mutual information estimation and maximization , 2018, ICLR.

[37]  Jure Leskovec,et al.  Strategies for Pre-training Graph Neural Networks , 2020, ICLR.

[38]  Pietro Liò,et al.  Deep Graph Infomax , 2018, ICLR.

[39]  Zhe Gan,et al.  CLUB: A Contrastive Log-ratio Upper Bound of Mutual Information , 2020, ICML.

[40]  Christoph H. Lampert,et al.  Attribute-Based Classification for Zero-Shot Visual Object Categorization , 2014, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[41]  Yiming Yang,et al.  XLNet: Generalized Autoregressive Pretraining for Language Understanding , 2019, NeurIPS.

[42]  Shuiwang Ji,et al.  StructPool: Structured Graph Pooling via Conditional Random Fields , 2020, ICLR.

[43]  Sebastian Nowozin,et al.  f-GAN: Training Generative Neural Samplers using Variational Divergence Minimization , 2016, NIPS.

[44]  Zhengyang Wang,et al.  Large-Scale Learnable Graph Convolutional Networks , 2018, KDD.

[45]  Horst Possegger,et al.  Deep Metric Learning with BIER: Boosting Independent Embeddings Robustly , 2018, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[46]  Shuiwang Ji,et al.  Towards Improved and Interpretable Deep Metric Learning via Attentive Grouping , 2020, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[47]  Minnan Luo,et al.  Graph Representation Learning via Graphical Mutual Information Maximization , 2020, WWW.

[48]  John J. Irwin,et al.  ZINC 15 – Ligand Discovery for Everyone , 2015, J. Chem. Inf. Model..