Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.
Many real-world graphs or networks are temporal, e.g., in a social network persons only interact at specific points in time. This information directs dissemination processes on the network, such as the spread of rumors, fake news, or diseases. However, the current state-of-the-art methods for supervised graph classification are designed mainly for static graphs and may not be able to capture temporal information. Hence, they are not powerful enough to distinguish between graphs modeling different dissemination processes. To address this, we introduce a framework to lift standard graph kernels to the temporal domain. Specifically, we explore three different approaches and investigate the trade-offs between loss of temporal information and efficiency. Moreover, to handle large-scale graphs, we propose stochastic variants of our kernels with provable approximation guarantees. We evaluate our methods on a wide range of real-world social networks. Our methods beat static kernels by a large margin in terms of accuracy while still being scalable to large graphs and data sets. Hence, we confirm that taking temporal information into account is crucial for the successful classification of dissemination processes.
Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to compare different architectures and how to construct GNNs systematically. Here, we propose a hierarchy of GNNs based on their aggregation regions. We derive theoretical results about the discriminative power and feature representation capabilities of each class. Then, we show how this framework can be utilized to systematically construct arbitrarily powerful GNNs. As an example, we construct a simple architecture that exceeds the expressiveness of the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theory on both synthetic and real-world benchmarks, and demonstrate our example's theoretical power translates to strong results on node classification, graph classification, and graph regression tasks.
Graph Convolutional Networks (GCNs) have recently been shown to be quite successful in modeling graph-structured data. However, the primary focus has been on handling simple undirected graphs. Multi-relational graphs are a more general and prevalent form of graphs where each edge has a label and direction associated with it. Most of the existing approaches to handle such graphs suffer from over-parameterization and are restricted to learning representations of nodes only. In this paper, we propose CompGCN, a novel Graph Convolutional framework which jointly embeds both nodes and relations in a relational graph. CompGCN leverages a variety of entity-relation composition operations from Knowledge Graph Embedding techniques and scales with the number of relations. It also generalizes several of the existing multi-relational GCN methods. We evaluate our proposed method on multiple tasks such as node classification, link prediction, and graph classification, and achieve demonstrably superior results. We make the source code of CompGCN available to foster reproducible research.
Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish between different random graph models (corresponding to different class-conditional distributions in a classification problem) on the basis of the embeddings of their sample graphs. In particular, the graph models that we consider arise from graphons, which are the most general possible parameterizations of infinite exchangeable graph models and which are the central objects of study in the theory of dense graph limits. We give a precise characterization of the set of pairs of graphons that are indistinguishable by a GCN with nonlinear activation functions coming from a certain broad class if its depth is at least logarithmic in the size of the sample graph. This characterization is in terms of a degree profile closeness property. Outside this class, a very simple GCN architecture suffices for distinguishability. We then exhibit a concrete, infinite class of graphons arising from stochastic block models that are well-separated in terms of cut distance and are indistinguishable by a GCN. These results theoretically match empirical observations of several prior works. To prove our results, we exploit a connection to random walks on graphs. Finally, we give empirical results on synthetic and real graph classification datasets, indicating that indistinguishable graph distributions arise in practice.
Graph convolutional neural networks (GCNN) have been successfully applied to many different graph based learning tasks including node and graph classification, matrix completion, and learning of node embeddings. Despite their impressive performance, the techniques have a limited capability to incorporate the uncertainty in the underlined graph structure. In order to address this issue, a Bayesian GCNN (BGCN) framework was recently proposed. In this framework, the observed graph is considered to be a random realization from a parametric random graph model and the joint Bayesian inference of the graph and GCNN weights is performed. In this paper, we propose a non-parametric generative model for graphs and incorporate it within the BGCN framework. In addition to the observed graph, our approach effectively uses the node features and training labels in the posterior inference of graphs and attains superior or comparable performance in benchmark node classification tasks.
In recent years there has been a rapid increase in classification methods on graph structured data. Both in graph kernels and graph neural networks, one of the implicit assumptions of successful state-of-the-art models was that incorporating graph isomorphism features into the architecture leads to better empirical performance. However, as we discover in this work, commonly used data sets for graph classification have repeating instances which cause the problem of isomorphism bias, i.e. artificially increasing the accuracy of the models by memorizing target information from the training set. This prevents fair competition of the algorithms and raises a question of the validity of the obtained results. We analyze 54 data sets, previously extensively used for graph-related tasks, on the existence of isomorphism bias, give a set of recommendations to machine learning practitioners to properly set up their models, and open source new data sets for the future experiments.
In graph neural networks (GNNs), pooling operators compute local summaries of input graphs to capture their global properties, and they are fundamental for building deep GNNs that learn hierarchical representations. In this work, we propose the Node Decimation Pooling (NDP), a pooling operator for GNNs that generates coarser graphs while preserving the overall graph topology. During training, the GNN learns new node representations and fits them to a pyramid of coarsened graphs, which is computed offline in a pre-processing stage. NDP consists of three steps. First, a node decimation procedure selects the nodes belonging to one side of the partition identified by a spectral algorithm that approximates the \maxcut{} solution. Afterwards, the selected nodes are connected with Kron reduction to form the coarsened graph. Finally, since the resulting graph is very dense, we apply a sparsification procedure that prunes the adjacency matrix of the coarsened graph to reduce the computational cost in the GNN. Notably, we show that it is possible to remove many edges without significantly altering the graph structure. Experimental results show that NDP is more efficient compared to state-of-the-art graph pooling operators while reaching, at the same time, competitive performance on a significant variety of graph classification tasks.
Tiered graph autoencoders provide the architecture and mechanisms for learning tiered latent representations and latent spaces for molecular graphs that explicitly represent and utilize groups (e.g., functional groups). This enables the utilization and exploration of tiered molecular latent spaces, either individually - the node (atom) tier, the group tier, or the graph (molecule) tier - or jointly, as well as navigation across the tiers. In this paper, we discuss the use of tiered graph autoencoders together with graph prediction for molecular graphs. We show features of molecular graphs used, and groups in molecular graphs identified for some sample molecules. We briefly review graph prediction and the QM9 dataset for background information, and discuss the use of tiered graph embeddings for graph prediction, particularly weighted group pooling. We find that functional groups and ring groups effectively capture and represent the chemical essence of molecular graphs (structures). Further, tiered graph autoencoders and graph prediction together provide effective, efficient and interpretable deep learning for molecular graphs, with the former providing unsupervised, transferable learning and the latter providing supervised, task-optimized learning.
Graph kernels are kernel methods measuring graph similarity and serve as a standard tool for graph classification. However, the use of kernel methods for node classification, which is a related problem to graph representation learning, is still ill-posed and the state-of-the-art methods are heavily based on heuristics. Here, we present a novel theoretical kernel-based framework for node classification that can bridge the gap between these two representation learning problems on graphs. Our approach is motivated by graph kernel methodology but extended to learn the node representations capturing the structural information in a graph. We theoretically show that our formulation is as powerful as any positive semidefinite kernels. To efficiently learn the kernel, we propose a novel mechanism for node feature aggregation and a data-driven similarity metric employed during the training phase. More importantly, our framework is flexible and complementary to other graph-based deep learning models, e.g., Graph Convolutional Networks (GCNs). We empirically evaluate our approach on a number of standard node classification benchmarks, and demonstrate that our model sets the new state of the art.
Neural networks are increasingly used for graph classification in a variety of contexts. Social media is a critical application area in this space, however the characteristics of social media graphs differ from those seen in most popular benchmark datasets. Social networks tend to be large and sparse, while benchmarks are small and dense. Classically, large and sparse networks are analyzed by studying the distribution of local properties. Inspired by this, we introduce Graph-Hist: an end-to-end architecture that extracts a graph's latent local features, bins nodes together along 1-D cross sections of the feature space, and classifies the graph based on this multi-channel histogram. We show that Graph-Hist improves state of the art performance on true social media benchmark datasets, while still performing well on other benchmarks. Finally, we demonstrate Graph-Hist's performance by conducting bot detection in social media. While sophisticated bot and cyborg accounts increasingly evade traditional detection methods, they leave artificial artifacts in their conversational graph that are detected through graph classification. We apply Graph-Hist to classify these conversational graphs. In the process, we confirm that social media graphs are different than most baselines and that Graph-Hist outperforms existing bot-detection models.
Graph convolutional networks (GCNs) suffer from the irregularity of graphs, while more widely-used convolutional neural networks (CNNs) benefit from regular grids. To bridge the gap between GCN and CNN, in contrast to previous works on generalizing the basic operations in CNNs to graph data, in this paper we address the problem of how to project undirected graphs onto the grid in a {\em principled} way where CNNs can be used as backbone for geometric deep learning. To this end, inspired by the literature of graph drawing we propose a novel graph-preserving grid layout (GPGL), an integer programming that minimizes the topological loss on the grid. Technically we propose solving GPGL approximately using a {\em regularized} Kamada-Kawai algorithm, a well-known nonconvex optimization technique in graph drawing, with a vertex separation penalty that improves the rounding performance on top of the solutions from relaxation. Using GPGL we can easily conduct data augmentation as every local minimum will lead to a grid layout for the same graph. Together with the help of multi-scale maxout CNNs, we demonstrate the empirical success of our method for graph classification.
The transformer self-attention network has been extensively used in research domains such as computer vision, image processing, and natural language processing. But it has not been actively used in graph neural networks (GNNs) where constructing an advanced aggregation function is essential. To this end, we present U2GNN, an effective GNN model leveraging a transformer self-attention mechanism followed by a recurrent transition, to induce a powerful aggregation function to learn graph representations. Experimental results show that the proposed U2GNN achieves state-of-the-art accuracies on well-known benchmark datasets for graph classification. Our code is available at: https://github.com/daiquocnguyen/Graph-Transformer
Deep Graph Neural Networks (GNNs) are useful models for graph classification and graph-based regression tasks. In these tasks, graph pooling is a critical ingredient by which GNNs adapt to input graphs of varying size and structure. We propose a new graph pooling operation based on compressive Haar transforms -- HaarPooling. HaarPooling implements a cascade of pooling operations; it is computed by following a sequence of clusterings of the input graph. A HaarPooling layer transforms a given input graph to an output graph with a smaller node number and the same feature dimension; the compressive Haar transform filters out fine detail information in the Haar wavelet domain. In this way, all the HaarPooling layers together synthesize the features of any given input graph into a feature vector of uniform size. Such transforms provide a sparse characterization of the data and preserve the structure information of the input graph. GNNs implemented with standard graph convolution layers and HaarPooling layers achieve state of the art performance on diverse graph classification and regression problems.
Learning powerful data embeddings has become a center piece in machine learning, especially in natural language processing and computer vision domains. The crux of these embeddings is that they are pretrained on huge corpus of data in a unsupervised fashion, sometimes aided with transfer learning. However currently in the graph learning domain, embeddings learned through existing graph neural networks (GNNs) are task dependent and thus cannot be shared across different datasets. In this paper, we present a first powerful and theoretically guaranteed graph neural network that is designed to learn task-independent graph embeddings, thereafter referred to as deep universal graph embedding (DUGNN). Our DUGNN model incorporates a novel graph neural network (as a universal graph encoder) and leverages rich Graph Kernels (as a multi-task graph decoder) for both unsupervised learning and (task-specific) adaptive supervised learning. By learning task-independent graph embeddings across diverse datasets, DUGNN also reaps the benefits of transfer learning. Through extensive experiments and ablation studies, we show that the proposed DUGNN model consistently outperforms both the existing state-of-art GNN models and Graph Kernels by an increased accuracy of 3% - 8% on graph classification benchmark datasets.
The paper discusses a pooling mechanism to induce subsampling in graph structured data and introduces it as a component of a graph convolutional neural network. The pooling mechanism builds on the Non-Negative Matrix Factorization (NMF) of a matrix representing node adjacency and node similarity as adaptively obtained through the vertices embedding learned by the model. Such mechanism is applied to obtain an incrementally coarser graph where nodes are adaptively pooled into communities based on the outcomes of the non-negative factorization. The empirical analysis on graph classification benchmarks shows how such coarsening process yields significant improvements in the predictive performance of the model with respect to its non-pooled counterpart.
Learning graph-structured data with graph neural networks (GNNs) has been recently emerging as an important field because of its wide applicability in bioinformatics, chemoinformatics, social network analysis and data mining. Recent GNN algorithms are based on neural message passing, which enables GNNs to integrate local structures and node features recursively. However, past GNN algorithms based on 1-hop neighborhood neural message passing are exposed to a risk of loss of information on local structures and relationships. In this paper, we propose Neighborhood Edge AggregatoR (NEAR), a framework that aggregates relations between the nodes in the neighborhood via edges. NEAR, which can be orthogonally combined with Graph Isomorphism Network (GIN), gives integrated information that describes which nodes in the neighborhood are connected. Therefore, NEAR can reflect additional information of a local structure of each node beyond the nodes themselves in 1-hop neighborhood. Experimental results on multiple graph classification tasks show that our algorithm makes a good improvement over other existing 1-hop based GNN-based algorithms.
We introduce a novel kernel that upgrades the Weisfeiler-Lehman and other graph kernels to effectively exploit high-dimensional and continuous vertex attributes. Graphs are first decomposed into subgraphs. Vertices of the subgraphs are then compared by a kernel that combines the similarity of their labels and the similarity of their structural role, using a suitable vertex invariant. By changing this invariant we obtain a family of graph kernels which includes generalizations of Weisfeiler-Lehman, NSPDK, and propagation kernels. We demonstrate empirically that these kernels obtain state-of-the-art results on relational data sets.
With the abundance of graph-structured data in various applications, graph representation learning has become an effective computational tool for seeking informative vector representations for graphs. Traditional graph kernel approaches are usually frequency-based. Each dimension of a learned vector representation for a graph is the frequency of a certain type of substructure. They encounter high computational cost for counting the occurrence of predefined substructures. The learned vector representations are very sparse, which prohibit the use of inner products. Moreover, the learned vector representations are not in a smooth space since the values can only be integers. The state-of-the-art approaches tackle the challenges by changing kernel functions instead of producing better vector representations. They can only produce kernel matrices for kernel-based methods and not compatible with methods requiring vector representations. Effectively learning smooth vector representations for graphs of various structures and sizes remains a challenging task. Motivated by the recent advances in deep autoencoders, in this paper, we explore the capability of autoencoder on learning representations for graphs. Unlike videos or images, the graphs are usually of various sizes and are not readily prepared for autoencoder. Therefore, a novel framework, namely discriminative graph autoencoder (DGA), is proposed to learn low-dimensional vector representations for graphs. The algorithm decomposes the large graphs into small subgraphs, from which the structural information is sampled. The DGA produces smooth and informative vector representations of graphs efficiently while preserving the discriminative information according to their labels. Extensive experiments have been conducted to evaluate DGA. The experimental results demonstrate the efficiency and effectiveness of DGA comparing with traditional and state-of-the-art approaches on various real-world datasets and applications, e.g.,...
Many researchers both in academia and industry have long been interested in the stock market. Numerous approaches were developed to accurately predict future trends in stock prices. Recently, there has been a growing interest in utilizing graph-structured data in computer science research communities. Methods that use relational data for stock market prediction have been recently proposed, but they are still in their infancy. First, the quality of collected information from different types of relations can vary considerably. No existing work has focused on the effect of using different types of relations on stock market prediction or finding an effective way to selectively aggregate information on different relation types. Furthermore, existing works have focused on only individual stock prediction which is similar to the node classification task. To address this, we propose a hierarchical attention network for stock prediction (HATS) which uses relational data for stock market prediction. Our HATS method selectively aggregates information on different relation types and adds the information to the representations of each company. Specifically, node representations are initialized with features extracted from a feature extraction module. HATS is used as a relational modeling module with initialized node representations. Then, node representations with the added information are fed into a task-specific layer. Our method is used for predicting not only individual stock prices but also market index movements, which is similar to the graph classification task. The experimental results show that performance can change depending on the relational data used. HATS which can automatically select information outperformed all the existing methods.