Benchmarking Graph Neural Networks

Graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. As the field grows, it becomes critical to identify key architectures and validate new ideas that generalize to larger, more complex datasets. Unfortunately, it has been increasingly difficult to gauge the effectiveness of new models in the absence of a standardized benchmark with consistent experimental settings. In this paper, we introduce a reproducible GNN benchmarking framework, with the facility for researchers to add new models conveniently for arbitrary datasets. We demonstrate the usefulness of our framework by presenting a principled investigation into the recent Weisfeiler-Lehman GNNs (WL-GNNs) compared to message passing-based graph convolutional networks (GCNs) for a variety of graph tasks, i.e. graph regression/classification and node/link prediction, with medium-scale datasets.

[1]  Bernard Ghanem,et al.  DeepGCNs: Making GCNs Go as Deep as CNNs , 2019, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[2]  Mohamed R. Amer,et al.  Understanding Attention and Generalization in Graph Neural Networks , 2019, NeurIPS.

[3]  Andrew McCallum,et al.  Automating the Construction of Internet Portals with Machine Learning , 2000, Information Retrieval.

[4]  Yaron Lipman,et al.  Provably Powerful Graph Networks , 2019, NeurIPS.

[5]  Samy Bengio,et al.  Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks , 2019, KDD.

[6]  Enrico Magli,et al.  RAN-GNNs: breaking the capacity limits of graph neural networks , 2021, IEEE transactions on neural networks and learning systems.

[7]  Pierre Vandergheynst,et al.  Geometric Deep Learning: Going beyond Euclidean data , 2016, IEEE Signal Process. Mag..

[8]  Xavier Bresson,et al.  Geometric Matrix Completion with Recurrent Multi-Graph Neural Networks , 2017, NIPS.

[9]  Jitendra Malik,et al.  Spectral grouping using the Nystrom method , 2004, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[10]  Yoshua Bengio,et al.  Gradient-based learning applied to document recognition , 1998, Proc. IEEE.

[11]  Razvan Pascanu,et al.  Relational inductive biases, deep learning, and graph networks , 2018, ArXiv.

[12]  Dominique Beaini,et al.  Principal Neighbourhood Aggregation for Graph Nets , 2020, NeurIPS.

[13]  Rob Fergus,et al.  Visualizing and Understanding Convolutional Networks , 2013, ECCV.

[14]  Li Fei-Fei,et al.  ImageNet: A large-scale hierarchical image database , 2009, CVPR.

[15]  Lukasz Kaiser,et al.  Attention is All you Need , 2017, NIPS.

[16]  Christopher R'e,et al.  Low-Dimensional Hyperbolic Knowledge Graph Embeddings , 2020, ACL.

[17]  Jian Sun,et al.  Deep Residual Learning for Image Recognition , 2015, 2016 IEEE Conference on Computer Vision and Pattern Recognition (CVPR).

[18]  Ryan G. Coleman,et al.  ZINC: A Free Tool to Discover Chemistry for Biology , 2012, J. Chem. Inf. Model..

[19]  Davide Bacciu,et al.  A Gentle Introduction to Deep Learning for Graphs , 2019, Neural Networks.

[20]  Trevor Darrell,et al.  Rich Feature Hierarchies for Accurate Object Detection and Semantic Segmentation , 2013, 2014 IEEE Conference on Computer Vision and Pattern Recognition.

[21]  Trevor Darrell,et al.  Fully Convolutional Networks for Semantic Segmentation , 2017, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[22]  Davide Eynard,et al.  Fake News Detection on Social Media using Geometric Deep Learning , 2019, ArXiv.

[23]  Jitendra Malik,et al.  Technical Perspective: What led computer vision to deep learning? , 2017, Commun. ACM.

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

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

[26]  A. Micheli,et al.  A Fair Comparison of Graph Neural Networks for Graph Classification , 2019, ICLR.

[27]  Ah Chung Tsoi,et al.  The Graph Neural Network Model , 2009, IEEE Transactions on Neural Networks.

[28]  Yoshua Bengio,et al.  Machine Learning for Combinatorial Optimization: a Methodological Tour d'Horizon , 2018, Eur. J. Oper. Res..

[29]  Emmanuel Abbe,et al.  Community detection and stochastic block models: recent developments , 2017, Found. Trends Commun. Inf. Theory.

[30]  Raia Hadsell,et al.  Graph networks as learnable physics engines for inference and control , 2018, ICML.

[31]  Xavier Bresson,et al.  Transient networks of spatio-temporal connectivity map communication pathways in brain functional systems , 2017, NeuroImage.

[32]  Takanori Maehara,et al.  Revisiting Graph Neural Networks: All We Have is Low-Pass Filters , 2019, ArXiv.

[33]  Vijay Prakash Dwivedi,et al.  Graph Neural Networks with Learnable Structural and Positional Representations , 2021, ICLR.

[34]  Di He,et al.  Do Transformers Really Perform Bad for Graph Representation? , 2021, ArXiv.

[35]  Jitendra Malik,et al.  Scale-Space and Edge Detection Using Anisotropic Diffusion , 1990, IEEE Trans. Pattern Anal. Mach. Intell..

[36]  Sergey Ioffe,et al.  Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift , 2015, ICML.

[37]  Rob Fergus,et al.  Learning Multiagent Communication with Backpropagation , 2016, NIPS.

[38]  Murat Cihan Sorkun,et al.  AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds , 2019, Scientific Data.

[39]  Joan Bruna,et al.  On the equivalence between graph isomorphism testing and function approximation with GNNs , 2019, NeurIPS.

[40]  Yoshua Bengio,et al.  Convolutional networks for images, speech, and time series , 1998 .

[41]  Xueying Guo,et al.  ETA Prediction with Graph Neural Networks in Google Maps , 2021, CIKM.

[42]  Dominique Beaini,et al.  Rethinking Graph Transformers with Spectral Attention , 2021, NeurIPS.

[43]  J. Leskovec,et al.  Open Graph Benchmark: Datasets for Machine Learning on Graphs , 2020, NeurIPS.

[44]  Chun-Guang Li,et al.  Learning Graph Normalization for Graph Neural Networks , 2020, Neurocomputing.

[45]  Ken-ichi Kawarabayashi,et al.  Representation Learning on Graphs with Jumping Knowledge Networks , 2018, ICML.

[46]  Pietro Liò,et al.  On Graph Classification Networks, Datasets and Baselines , 2019, ArXiv.

[47]  Alán Aspuru-Guzik,et al.  Convolutional Networks on Graphs for Learning Molecular Fingerprints , 2015, NIPS.

[48]  Alex Krizhevsky,et al.  Learning Multiple Layers of Features from Tiny Images , 2009 .

[49]  Joan Bruna,et al.  Spectral Networks and Locally Connected Networks on Graphs , 2013, ICLR.

[50]  GraphWorld: Fake Graphs Bring Real Insights for GNNs , 2022, ArXiv.

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

[52]  Boris Katz,et al.  ObjectNet: A large-scale bias-controlled dataset for pushing the limits of object recognition models , 2019, NeurIPS.

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

[54]  Yaron Lipman,et al.  Invariant and Equivariant Graph Networks , 2018, ICLR.

[55]  M. Bronstein,et al.  Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting , 2020, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[56]  M. Bronstein,et al.  Equivariant Subgraph Aggregation Networks , 2021, ICLR.

[57]  Lihui Chen,et al.  Capsule Graph Neural Network , 2018, ICLR.

[58]  Xiao Huang,et al.  Towards Deeper Graph Neural Networks with Differentiable Group Normalization , 2020, NeurIPS.

[59]  Jure Leskovec,et al.  Position-aware Graph Neural Networks , 2019, ICML.

[60]  Jure Leskovec,et al.  Inductive Representation Learning on Large Graphs , 2017, NIPS.

[61]  Balasubramaniam Srinivasan,et al.  On the Equivalence between Node Embeddings and Structural Graph Representations , 2019, ICLR 2020.

[62]  Jure Leskovec,et al.  Graph Convolutional Neural Networks for Web-Scale Recommender Systems , 2018, KDD.

[63]  Nicholas D. Lane,et al.  Do We Need Anisotropic Graph Neural Networks? , 2021, ICLR.

[64]  Martin Grohe,et al.  Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks , 2018, AAAI.

[65]  Maithra Raghu,et al.  A Survey of Deep Learning for Scientific Discovery , 2020, ArXiv.

[66]  Guangmin Hu,et al.  Evaluating graph neural networks under graph sampling scenarios , 2022, PeerJ Comput. Sci..

[67]  Chaitanya K. Joshi,et al.  Learning the travelling salesperson problem requires rethinking generalization , 2020, Constraints.

[68]  Andreas Loukas,et al.  What graph neural networks cannot learn: depth vs width , 2019, ICLR.

[69]  Vinayak A. Rao,et al.  Relational Pooling for Graph Representations , 2019, ICML.

[70]  Philip S. Yu,et al.  A Comprehensive Survey on Graph Neural Networks , 2019, IEEE Transactions on Neural Networks and Learning Systems.

[71]  Christopher Ré,et al.  Machine Learning on Graphs: A Model and Comprehensive Taxonomy , 2020, J. Mach. Learn. Res..

[72]  Xavier Bresson,et al.  A Generalization of Transformer Networks to Graphs , 2020, ArXiv.

[73]  Mikhail Belkin,et al.  Laplacian Eigenmaps for Dimensionality Reduction and Data Representation , 2003, Neural Computation.

[74]  Haimin Zhang,et al.  SSFG: Stochastically Scaling Features and Gradients for Regularizing Graph Convolution Networks , 2021, ArXiv.

[75]  P'eter Mernyei,et al.  Wiki-CS: A Wikipedia-Based Benchmark for Graph Neural Networks , 2020, ArXiv.

[76]  Xavier Bresson,et al.  A Two-Step Graph Convolutional Decoder for Molecule Generation , 2019, ArXiv.

[77]  Quoc V. Le,et al.  Chip Placement with Deep Reinforcement Learning , 2020, ArXiv.

[78]  Dominique Beaini,et al.  Directional Graph Networks , 2020, ICML.

[79]  Jure Leskovec,et al.  OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs , 2021, NeurIPS Datasets and Benchmarks.

[80]  Navdeep Jaitly,et al.  Pointer Networks , 2015, NIPS.

[81]  Davide Eynard,et al.  SIGN: Scalable Inception Graph Neural Networks , 2020, ArXiv.

[82]  Nicholas D. Lane,et al.  Degree-Quant: Quantization-Aware Training for Graph Neural Networks , 2020, ICLR.

[83]  Xavier Bresson,et al.  Residual Gated Graph ConvNets , 2017, ArXiv.

[84]  Julien Mairal,et al.  GraphiT: Encoding Graph Structure in Transformers , 2021, ArXiv.

[85]  Jimmy Ba,et al.  Adam: A Method for Stochastic Optimization , 2014, ICLR.

[86]  Geoffrey E. Hinton,et al.  ImageNet classification with deep convolutional neural networks , 2012, Commun. ACM.

[87]  Hongzi Mao,et al.  Learning scheduling algorithms for data processing clusters , 2018, SIGCOMM.

[88]  Razvan Pascanu,et al.  Interaction Networks for Learning about Objects, Relations and Physics , 2016, NIPS.

[89]  Pascal Fua,et al.  SLIC Superpixels Compared to State-of-the-Art Superpixel Methods , 2012, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[90]  Yaron Lipman,et al.  On the Universality of Invariant Networks , 2019, ICML.

[91]  Haoteng Yin,et al.  Equivariant and Stable Positional Encoding for More Powerful Graph Neural Networks , 2022, ArXiv.

[92]  Stephan Günnemann,et al.  Pitfalls of Graph Neural Network Evaluation , 2018, ArXiv.

[93]  Diego Marcheggiani,et al.  Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling , 2017, EMNLP.

[94]  Xavier Bresson,et al.  Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering , 2016, NIPS.

[95]  Jure Leskovec,et al.  Learning to Simulate Complex Physics with Graph Networks , 2020, ICML.

[96]  Jure Leskovec,et al.  Redundancy-Free Computation Graphs for Graph Neural Networks , 2019, ArXiv.

[97]  P. Battaglia,et al.  Learning Symbolic Physics with Graph Networks , 2019, ArXiv.

[98]  Yizhou Sun,et al.  Are Powerful Graph Neural Nets Necessary? A Dissection on Graph Classification , 2019, ArXiv.

[99]  Max Welling,et al.  Modeling Relational Data with Graph Convolutional Networks , 2017, ESWC.

[100]  Jure Leskovec,et al.  Hierarchical Graph Representation Learning with Differentiable Pooling , 2018, NeurIPS.

[101]  D. Rubin,et al.  Maximum likelihood from incomplete data via the EM - algorithm plus discussions on the paper , 1977 .

[102]  Zhuwen Li,et al.  Combinatorial Optimization with Graph Convolutional Networks and Guided Tree Search , 2018, NeurIPS.

[103]  Omer Levy,et al.  SuperGLUE: A Stickier Benchmark for General-Purpose Language Understanding Systems , 2019, NeurIPS.

[104]  Jure Leskovec,et al.  Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation , 2018, NeurIPS.

[105]  Jeffrey Dean,et al.  1.1 The Deep Learning Revolution and Its Implications for Computer Architecture and Chip Design , 2019, 2020 IEEE International Solid- State Circuits Conference - (ISSCC).

[106]  Samuel Kaski,et al.  Rethinking pooling in graph neural networks , 2020, NeurIPS.

[107]  Samuel S. Schoenholz,et al.  Neural Message Passing for Quantum Chemistry , 2017, ICML.

[108]  Yvan Saeys,et al.  Essential guidelines for computational method benchmarking , 2018, Genome Biology.

[109]  M. Bronstein,et al.  Deciphering interaction fingerprints from protein molecular surfaces using geometric deep learning , 2019, Nature Methods.

[110]  S. Sra,et al.  Sign and Basis Invariant Networks for Spectral Graph Representation Learning , 2022, ArXiv.

[111]  Michael S. Bernstein,et al.  ImageNet Large Scale Visual Recognition Challenge , 2014, International Journal of Computer Vision.

[112]  Max Welling,et al.  Attention, Learn to Solve Routing Problems! , 2018, ICLR.

[113]  Andreas Loukas,et al.  Building powerful and equivariant graph neural networks with structural message-passing , 2020, NeurIPS.

[114]  Yuxiao Dong,et al.  Microsoft Academic Graph: When experts are not enough , 2020, Quantitative Science Studies.

[115]  Ulrike von Luxburg,et al.  A tutorial on spectral clustering , 2007, Stat. Comput..

[116]  Jaewoo Kang,et al.  Self-Attention Graph Pooling , 2019, ICML.

[117]  Jonathan Masci,et al.  Geometric Deep Learning on Graphs and Manifolds Using Mixture Model CNNs , 2016, 2017 IEEE Conference on Computer Vision and Pattern Recognition (CVPR).

[118]  Emmanuel Abbe,et al.  Community Detection and Stochastic Block Models , 2017, Found. Trends Commun. Inf. Theory.

[119]  Le Song,et al.  2 Common Formulation for Greedy Algorithms on Graphs , 2018 .

[120]  Jeffrey Pennington,et al.  GloVe: Global Vectors for Word Representation , 2014, EMNLP.

[121]  Simon Haykin,et al.  GradientBased Learning Applied to Document Recognition , 2001 .

[122]  Xavier Bresson,et al.  An Efficient Graph Convolutional Network Technique for the Travelling Salesman Problem , 2019, ArXiv.

[123]  Robert D. Tortora,et al.  Sampling: Design and Analysis , 2000 .

[124]  Marc Brockschmidt,et al.  GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation , 2019, ICML.

[125]  Yoshua Bengio,et al.  Neural Machine Translation by Jointly Learning to Align and Translate , 2014, ICLR.

[126]  Jure Leskovec,et al.  Distance Encoding – Design Provably More Powerful GNNs for Structural Representation Learning , 2020 .

[127]  Alex Smola,et al.  Deep Graph Library: Towards Efficient and Scalable Deep Learning on Graphs , 2019, ArXiv.

[128]  Regina Barzilay,et al.  Junction Tree Variational Autoencoder for Molecular Graph Generation , 2018, ICML.