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

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

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

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

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

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

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

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

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

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

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

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

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

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

[15]  Shirley Ho,et al.  Learning Symbolic Physics with Graph Networks , 2019, ArXiv.

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

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

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

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

[20]  Davide Bacciu,et al.  A Fair Comparison of Graph Neural Networks for Graph Classification , 2020, ICLR.

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

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

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

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

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

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

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

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

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

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

[31]  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).

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

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

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

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

[36]  Christopher R'e,et al.  Machine Learning on Graphs: A Model and Comprehensive Taxonomy , 2020, ArXiv.

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

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

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

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

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

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

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

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

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

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

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

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

[49]  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).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

[98]  Zhiyuan Liu,et al.  Graph Neural Networks: A Review of Methods and Applications , 2018, AI Open.

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