Graph Convolutional Networks (GCNs) are powerful models for learning representations of attributed graphs. To scale GCNs to large graphs, state-of-the-art methods use various layer sampling techniques to alleviate the "neighbor explosion" problem during minibatch training. We propose GraphSAINT, a graph sampling based inductive learning method that improves training efficiency and accuracy in a fundamentally different way. By changing perspective, GraphSAINT constructs minibatches by sampling the training graph, rather than the nodes or edges across GCN layers. Each iteration, a complete GCN is built from the properly sampled subgraph. Thus, we ensure fixed number of well-connected nodes in all layers. We further propose normalization technique to eliminate bias, and sampling algorithms for variance reduction. Importantly, we can decouple the sampling from the forward and backward propagation, and extend GraphSAINT with many architecture variants (e.g., graph attention, jumping connection). GraphSAINT demonstrates superior performance in both accuracy and training time on five large graphs, and achieves new state-of-the-art F1 scores for PPI (0.995) and Reddit (0.970).
Graph Neural Networks (GNNs) are powerful to learn the representation of graph-structured data. Most of the GNNs use the message-passing scheme, where the embedding of a node is iteratively updated by aggregating the information of its neighbors. To achieve a better expressive capability of node influences, attention mechanism has grown to be popular to assign trainable weights to the nodes in aggregation. Though the attention-based GNNs have achieved remarkable results in various tasks, a clear understanding of their discriminative capacities is missing. In this work, we present a theoretical analysis of the representational properties of the GNN that adopts the attention mechanism as an aggregator. Our analysis determines all cases when those attention-based GNNs can always fail to distinguish certain distinct structures. Those cases appear due to the ignorance of cardinality information in attention-based aggregation. To improve the performance of attention-based GNNs, we propose cardinality preserved attention (CPA) models that can be applied to any kind of attention mechanisms. Our experiments on node and graph classification confirm our theoretical analysis and show the competitive performance of our CPA models.
We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it contains a variety of recently published methods from the domains of relational learning and 3D data processing. PyTorch Geometric achieves high data throughput by leveraging sparse GPU acceleration, by providing dedicated CUDA kernels and by introducing efficient mini-batch handling for input examples of different size. In this work, we present the library in detail and perform a comprehensive comparative study of the implemented methods in homogeneous evaluation scenarios.
Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly graphs. With the success of these graph neural networks (GNN) in the static setting, we approach further practical scenarios where the graph dynamically evolves. Existing approaches typically resort to node embeddings and use a recurrent neural network (RNN, broadly speaking) to regulate the embeddings and learn the temporal dynamics. These methods require the knowledge of a node in the full time span (including both training and testing) and are less applicable to the frequent change of the node set. In some extreme scenarios, the node sets at different time steps may completely differ. To resolve this challenge, we propose EvolveGCN, which adapts the graph convolutional network (GCN) model along the temporal dimension without resorting to node embeddings. The proposed approach captures the dynamism of the graph sequence through using an RNN to evolve the GCN parameters. Two architectures are considered for the parameter evolution. We evaluate the proposed approach on tasks including link prediction, edge classification, and node classification. The experimental results indicate a generally higher performance of EvolveGCN compared with related approaches. The code is available at \url{https://github.com/IBM/EvolveGCN}.
Community detection refers to the task of discovering groups of vertices sharing similar properties or functions so as to understand the network data. With the recent development of deep learning, graph representation learning techniques are also utilized for community detection. However, the communities can only be inferred by applying clustering algorithms based on learned vertex embeddings. These general cluster algorithms like K-means and Gaussian Mixture Model cannot output much overlapped communities, which have been proved to be very common in many real-world networks. In this paper, we propose CommunityGAN, a novel community detection framework that jointly solves overlapping community detection and graph representation learning. First, unlike the embedding of conventional graph representation learning algorithms where the vector entry values have no specific meanings, the embedding of CommunityGAN indicates the membership strength of vertices to communities. Second, a specifically designed Generative Adversarial Net (GAN) is adopted to optimize such embedding. Through the minimax competition between the motif-level generator and discriminator, both of them can alternatively and iteratively boost their performance and finally output a better community structure. Extensive experiments on synthetic data and real-world tasks demonstrate that CommunityGAN achieves substantial community detection performance gains over the state-of-the-art methods.
Network embedding has attracted an increasing attention over the past few years. As an effective approach to solve graph mining problems, network embedding aims to learn a low-dimensional feature vector representation for each node of a given network. The vast majority of existing network embedding algorithms, however, are only designed for unsigned networks, and the signed networks containing both positive and negative links, have pretty distinct properties from the unsigned counterpart. In this paper, we propose a deep network embedding model to learn the low-dimensional node vector representations with structural balance preservation for the signed networks. The model employs a semi-supervised stacked auto-encoder to reconstruct the adjacency connections of a given signed network. As the adjacency connections are overwhelmingly positive in the real-world signed networks, we impose a larger penalty to make the auto-encoder focus more on reconstructing the scarce negative links than the abundant positive links. In addition, to preserve the structural balance property of signed networks, we design the pairwise constraints to make the positively connected nodes much closer than the negatively connected nodes in the embedding space. Based on the network representations learned by the proposed model, we conduct link sign prediction and community detection in signed networks. Extensive experimental results in real-world datasets demonstrate the superiority of the proposed model over the state-of-the-art network embedding algorithms for graph representation learning in signed networks.
Learning latent representations of nodes in graphs is an important and ubiquitous task with widespread applications such as link prediction, node classification, and graph visualization. Previous methods on graph representation learning mainly focus on static graphs, however, many real-world graphs are dynamic and evolve over time. In this paper, we present Dynamic Self-Attention Network (DySAT), a novel neural architecture that operates on dynamic graphs and learns node representations that capture both structural properties and temporal evolutionary patterns. Specifically, DySAT computes node representations by jointly employing self-attention layers along two dimensions: structural neighborhood and temporal dynamics. We conduct link prediction experiments on two classes of graphs: communication networks and bipartite rating networks. Our experimental results show that DySAT has a significant performance gain over several different state-of-the-art graph embedding baselines.
Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently temporal. However, many of the machine learning models designed to capture knowledge about the structure of these graphs ignore this rich temporal information when creating representations of the graph. This results in models which do not perform well when used to make predictions about the future state of the graph -- especially when the delta between time stamps is not small. In this work, we explore a novel training procedure and an associated unsupervised model which creates graph representations optimised to predict the future state of the graph. We make use of graph convolutional neural networks to encode the graph into a latent representation, which we then use to train our temporal offset reconstruction method, inspired by auto-encoders, to predict a later time point -- multiple time steps into the future. Using our method, we demonstrate superior performance for the task of future link prediction compared with none-temporal state-of-the-art baselines. We show our approach to be capable of outperforming non-temporal baselines by 38% on a real world dataset.
We examine two fundamental tasks associated with graph representation learning: link prediction and node classification. We present a new autoencoder architecture capable of learning a joint representation of local graph structure and available node features for the simultaneous multi-task learning of unsupervised link prediction and semi-supervised node classification. Our simple, yet effective and versatile model is efficiently trained end-to-end in a single stage, whereas previous related deep graph embedding methods require multiple training steps that are difficult to optimize. We provide an empirical evaluation of our model on five benchmark relational, graph-structured datasets and demonstrate significant improvement over three strong baselines for graph representation learning. Reference code and data are available at https://github.com/vuptran/graph-representation-learning
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.
Learning graph representations is a fundamental task aimed at capturing various properties of graphs in vector space. The most recent methods learn such representations for static networks. However, real world networks evolve over time and have varying dynamics. Capturing such evolution is key to predicting the properties of unseen networks. To understand how the network dynamics affect the prediction performance, we propose an embedding approach which learns the structure of evolution in dynamic graphs and can predict unseen links with higher precision. Our model, dyngraph2vec, learns the temporal transitions in the network using a deep architecture composed of dense and recurrent layers. We motivate the need of capturing dynamics for prediction on a toy data set created using stochastic block models. We then demonstrate the efficacy of dyngraph2vec over existing state-of-the-art methods on two real world data sets. We observe that learning dynamics can improve the quality of embedding and yield better performance in link prediction.
Open Domain Question Answering (QA) is evolving from complex pipelined systems to end-to-end deep neural networks. Specialized neural models have been developed for extracting answers from either text alone or Knowledge Bases (KBs) alone. In this paper we look at a more practical setting, namely QA over the combination of a KB and entity-linked text, which is appropriate when an incomplete KB is available with a large text corpus. Building on recent advances in graph representation learning we propose a novel model, GRAFT-Net, for extracting answers from a question-specific subgraph containing text and KB entities and relations. We construct a suite of benchmark tasks for this problem, varying the difficulty of questions, the amount of training data, and KB completeness. We show that GRAFT-Net is competitive with the state-of-the-art when tested using either KBs or text alone, and vastly outperforms existing methods in the combined setting. Source code is available at https://github.com/OceanskySun/GraftNet .
The goal of graph representation learning is to embed each vertex in a graph into a low-dimensional vector space. Existing graph representation learning methods can be classified into two categories: generative models that learn the underlying connectivity distribution in the graph, and discriminative models that predict the probability of edge existence between a pair of vertices. In this paper, we propose GraphGAN, an innovative graph representation learning framework unifying above two classes of methods, in which the generative model and discriminative model play a game-theoretical minimax game. Specifically, for a given vertex, the generative model tries to fit its underlying true connectivity distribution over all other vertices and produces "fake" samples to fool the discriminative model, while the discriminative model tries to detect whether the sampled vertex is from ground truth or generated by the generative model. With the competition between these two models, both of them can alternately and iteratively boost their performance. Moreover, when considering the implementation of generative model, we propose a novel graph softmax to overcome the limitations of traditional softmax function, which can be proven satisfying desirable properties of normalization, graph structure awareness, and computational efficiency. Through extensive experiments on real-world datasets, we demonstrate that GraphGAN achieves substantial gains in a variety of applications, including link prediction, node classification, and recommendation, over state-of-the-art baselines.
We examine two fundamental tasks associated with graph representation learning: link prediction and semi-supervised node classification. We present a novel autoencoder architecture capable of learning a joint representation of both local graph structure and available node features for the multi-task learning of link prediction and node classification. Our autoencoder architecture is efficiently trained end-to-end in a single learning stage to simultaneously perform link prediction and node classification, whereas previous related methods require multiple training steps that are difficult to optimize. We provide a comprehensive empirical evaluation of our models on nine benchmark graph-structured datasets and demonstrate significant improvement over related methods for graph representation learning. Reference code and data are available at https://github.com/vuptran/graph-representation-learning
Hyperbolic spaces have recently gained momentum in the context of machine learning due to their high capacity and tree-likeliness properties. However, the representational power of hyperbolic geometry is not yet on par with Euclidean geometry, mostly because of the absence of corresponding hyperbolic neural network layers. This makes it hard to use hyperbolic embeddings in downstream tasks. Here, we bridge this gap in a principled manner by combining the formalism of M\"obius gyrovector spaces with the Riemannian geometry of the Poincar\'e model of hyperbolic spaces. As a result, we derive hyperbolic versions of important deep learning tools: multinomial logistic regression, feed-forward and recurrent neural networks such as gated recurrent units. This allows to embed sequential data and perform classification in the hyperbolic space. Empirically, we show that, even if hyperbolic optimization tools are limited, hyperbolic sentence embeddings either outperform or are on par with their Euclidean variants on textual entailment and noisy-prefix recognition tasks.