Quantization of Convolutional Neural Networks (CNNs) is a common approach to ease the computational burden involved in the deployment of CNNs, especially on low-resource edge devices. However, fixed-point arithmetic is not natural to the type of computations involved in neural networks. In this work, we explore ways to improve quantized CNNs using PDE-based perspective and analysis. First, we harness the total variation (TV) approach to apply edge-aware smoothing to the feature maps throughout the network. This aims to reduce outliers in the distribution of values and promote piece-wise constant maps, which are more suitable for quantization. Secondly, we consider symmetric and stable variants of common CNNs for image classification, and Graph Convolutional Networks (GCNs) for graph node-classification. We demonstrate through several experiments that the property of forward stability preserves the action of a network under different quantization rates. As a result, stable quantized networks behave similarly to their non-quantized counterparts even though they rely on fewer parameters. We also find that at times, stability even aids in improving accuracy. These properties are of particular interest for sensitive, resource-constrained, low-power or real-time applications like autonomous driving.
Graph neural networks for heterogeneous graph embedding is to project nodes into a low-dimensional space by exploring the heterogeneity and semantics of the heterogeneous graph. However, on the one hand, most of existing heterogeneous graph embedding methods either insufficiently model the local structure under specific semantic, or neglect the heterogeneity when aggregating information from it. On the other hand, representations from multiple semantics are not comprehensively integrated to obtain versatile node embeddings. To address the problem, we propose a Heterogeneous Graph Neural Network with Multi-View Representation Learning (named MV-HetGNN) for heterogeneous graph embedding by introducing the idea of multi-view representation learning. The proposed model consists of node feature transformation, view-specific ego graph encoding and auto multi-view fusion to thoroughly learn complex structural and semantic information for generating comprehensive node representations. Extensive experiments on three real-world heterogeneous graph datasets show that the proposed MV-HetGNN model consistently outperforms all the state-of-the-art GNN baselines in various downstream tasks, e.g., node classification, node clustering, and link prediction.
Graph Neural Networks (GNNs), which generalize the deep neural networks to graph-structured data, have achieved great success in modeling graphs. However, as an extension of deep learning for graphs, GNNs lack explainability, which largely limits their adoption in scenarios that demand the transparency of models. Though many efforts are taken to improve the explainability of deep learning, they mainly focus on i.i.d data, which cannot be directly applied to explain the predictions of GNNs because GNNs utilize both node features and graph topology to make predictions. There are only very few work on the explainability of GNNs and they focus on post-hoc explanations. Since post-hoc explanations are not directly obtained from the GNNs, they can be biased and misrepresent the true explanations. Therefore, in this paper, we study a novel problem of self-explainable GNNs which can simultaneously give predictions and explanations. We propose a new framework which can find $K$-nearest labeled nodes for each unlabeled node to give explainable node classification, where nearest labeled nodes are found by interpretable similarity module in terms of both node similarity and local structure similarity. Extensive experiments on real-world and synthetic datasets demonstrate the effectiveness of the proposed framework for explainable node classification.
Graph Neural Networks (GNNs) have achieved significant success in learning better representations by performing feature propagation and transformation iteratively to leverage neighborhood information. Nevertheless, iterative propagation restricts the information of higher-layer neighborhoods to be transported through and fused with the lower-layer neighborhoods', which unavoidably results in feature smoothing between neighborhoods in different layers and can thus compromise the performance, especially on heterophily networks. Furthermore, most deep GNNs only recognize the importance of higher-layer neighborhoods while yet to fully explore the importance of multi-hop dependency within the context of different layer neighborhoods in learning better representations. In this work, we first theoretically analyze the feature smoothing between neighborhoods in different layers and empirically demonstrate the variance of the homophily level across neighborhoods at different layers. Motivated by these analyses, we further propose a tree decomposition method to disentangle neighborhoods in different layers to alleviate feature smoothing among these layers. Moreover, we characterize the multi-hop dependency via graph diffusion within our tree decomposition formulation to construct Tree Decomposed Graph Neural Network (TDGNN), which can flexibly incorporate information from large receptive fields and aggregate this information utilizing the multi-hop dependency. Comprehensive experiments demonstrate the superior performance of TDGNN on both homophily and heterophily networks under a variety of node classification settings. Extensive parameter analysis highlights the ability of TDGNN to prevent over-smoothing and incorporate features from shallow layers with deeper multi-hop dependencies, which provides new insights towards deeper graph neural networks. Code of TDGNN: http://github.com/YuWVandy/TDGNN
We investigate adaptive layer-wise graph convolution in deep GCN models. We propose AdaGPR to learn generalized Pageranks at each layer of a GCNII network to induce adaptive convolution. We show that the generalization bound for AdaGPR is bounded by a polynomial of the eigenvalue spectrum of the normalized adjacency matrix in the order of the number of generalized Pagerank coefficients. By analysing the generalization bounds we show that oversmoothing depends on both the convolutions by the higher orders of the normalized adjacency matrix and the depth of the model. We performed evaluations on node-classification using benchmark real data and show that AdaGPR provides improved accuracies compared to existing graph convolution networks while demonstrating robustness against oversmoothing. Further, we demonstrate that analysis of coefficients of layer-wise generalized Pageranks allows us to qualitatively understand convolution at each layer enabling model interpretations.
Self-supervised Learning (SSL) aims at learning representations of objects without relying on manual labeling. Recently, a number of SSL methods for graph representation learning have achieved performance comparable to SOTA semi-supervised GNNs. A Siamese network, which relies on data augmentation, is the popular architecture used in these methods. However, these methods rely on heuristically crafted data augmentation techniques. Furthermore, they use either contrastive terms or other tricks (e.g., asymmetry) to avoid trivial solutions that can occur in Siamese networks. In this study, we propose, GraphSurgeon, a novel SSL method for GNNs with the following features. First, instead of heuristics we propose a learnable data augmentation method that is jointly learned with the embeddings by leveraging the inherent signal encoded in the graph. In addition, we take advantage of the flexibility of the learnable data augmentation and introduce a new strategy that augments in the embedding space, called post augmentation. This strategy has a significantly lower memory overhead and run-time cost. Second, as it is difficult to sample truly contrastive terms, we avoid explicit negative sampling. Third, instead of relying on engineering tricks, we use a scalable constrained optimization objective motivated by Laplacian Eigenmaps to avoid trivial solutions. To validate the practical use of GraphSurgeon, we perform empirical evaluation using 14 public datasets across a number of domains and ranging from small to large scale graphs with hundreds of millions of edges. Our finding shows that GraphSurgeon is comparable to six SOTA semi-supervised and on par with five SOTA self-supervised baselines in node classification tasks. The source code is available at https://github.com/zekarias-tilahun/graph-surgeon.
Network embedding approaches have recently attracted considerable interest as they learn low-dimensional vector representations of nodes. Embeddings based on the matrix factorization are effective but they are usually computationally expensive due to the eigen-decomposition step. In this paper, we propose a Random RangE FInder based Network Embedding (REFINE) algorithm, which can perform embedding on one million of nodes (YouTube) within 30 seconds in a single thread. REFINE is 10x faster than ProNE, which is 10-400x faster than other methods such as LINE, DeepWalk, Node2Vec, GraRep, and Hope. Firstly, we formulate our network embedding approach as a skip-gram model, but with an orthogonal constraint, and we reformulate it into the matrix factorization problem. Instead of using randomized tSVD (truncated SVD) as other methods, we employ the Randomized Blocked QR decomposition to obtain the node representation fast. Moreover, we design a simple but efficient spectral filter for network enhancement to obtain higher-order information for node representation. Experimental results prove that REFINE is very efficient on datasets of different sizes (from thousand to million of nodes/edges) for node classification, while enjoying a good performance.
Graph Neural Networks (GNNs) have achieved state-of-the-art performance in various graph structure related tasks such as node classification and graph classification. However, GNNs are vulnerable to adversarial attacks. Existing works mainly focus on attacking GNNs for node classification; nevertheless, the attacks against GNNs for graph classification have not been well explored. In this work, we conduct a systematic study on adversarial attacks against GNNs for graph classification via perturbing the graph structure. In particular, we focus on the most challenging attack, i.e., hard label black-box attack, where an attacker has no knowledge about the target GNN model and can only obtain predicted labels through querying the target model.To achieve this goal, we formulate our attack as an optimization problem, whose objective is to minimize the number of edges to be perturbed in a graph while maintaining the high attack success rate. The original optimization problem is intractable to solve, and we relax the optimization problem to be a tractable one, which is solved with theoretical convergence guarantee. We also design a coarse-grained searching algorithm and a query-efficient gradient computation algorithm to decrease the number of queries to the target GNN model. Our experimental results on three real-world datasets demonstrate that our attack can effectively attack representative GNNs for graph classification with less queries and perturbations. We also evaluate the effectiveness of our attack under two defenses: one is well-designed adversarial graph detector and the other is that the target GNN model itself is equipped with a defense to prevent adversarial graph generation. Our experimental results show that such defenses are not effective enough, which highlights more advanced defenses.
Abundant real-world data can be naturally represented by large-scale networks, which demands efficient and effective learning algorithms. At the same time, labels may only be available for some networks, which demands these algorithms to be able to adapt to unlabeled networks. Domain-adaptive hash learning has enjoyed considerable success in the computer vision community in many practical tasks due to its lower cost in both retrieval time and storage footprint. However, it has not been applied to multiple-domain networks. In this work, we bridge this gap by developing an unsupervised domain-adaptive hash learning method for networks, dubbed UDAH. Specifically, we develop four {task-specific yet correlated} components: (1) network structure preservation via a hard groupwise contrastive loss, (2) relaxation-free supervised hashing, (3) cross-domain intersected discriminators, and (4) semantic center alignment. We conduct a wide range of experiments to evaluate the effectiveness and efficiency of our method on a range of tasks including link prediction, node classification, and neighbor recommendation. Our evaluation results demonstrate that our model achieves better performance than the state-of-the-art conventional discrete embedding methods over all the tasks.
Learning accurate low-dimensional embeddings for a network is a crucial task as it facilitates many downstream network analytics tasks. For large networks, the trained embeddings often require a significant amount of space to store, making storage and processing a challenge. Building on our previous work on semi-supervised network embedding, we develop d-SNEQ, a differentiable DNN-based quantisation method for network embedding. d-SNEQ incorporates a rank loss to equip the learned quantisation codes with rich high-order information and is able to substantially compress the size of trained embeddings, thus reducing storage footprint and accelerating retrieval speed. We also propose a new evaluation metric, path prediction, to fairly and more directly evaluate model performance on the preservation of high-order information. Our evaluation on four real-world networks of diverse characteristics shows that d-SNEQ outperforms a number of state-of-the-art embedding methods in link prediction, path prediction, node classification, and node recommendation while being far more space- and time-efficient.
Many tasks in graph machine learning, such as link prediction and node classification, are typically solved by using representation learning, in which each node or edge in the network is encoded via an embedding. Though there exists a lot of network embeddings for static graphs, the task becomes much more complicated when the dynamic (i.e. temporal) network is analyzed. In this paper, we propose a novel approach for dynamic network representation learning based on Temporal Graph Network by using a highly custom message generating function by extracting Causal Anonymous Walks. For evaluation, we provide a benchmark pipeline for the evaluation of temporal network embeddings. This work provides the first comprehensive comparison framework for temporal network representation learning in every available setting for graph machine learning problems involving node classification and link prediction. The proposed model outperforms state-of-the-art baseline models. The work also justifies the difference between them based on evaluation in various transductive/inductive edge/node classification tasks. In addition, we show the applicability and superior performance of our model in the real-world downstream graph machine learning task provided by one of the top European banks, involving credit scoring based on transaction data.
With the popularity of blockchain technology, the financial security issues of blockchain transaction networks have become increasingly serious. Phishing scam detection methods will protect possible victims and build a healthier blockchain ecosystem. Usually, the existing works define phishing scam detection as a node classification task by learning the potential features of users through graph embedding methods such as random walk or graph neural network (GNN). However, these detection methods are suffered from high complexity due to the large scale of the blockchain transaction network, ignoring temporal information of the transaction. Addressing this problem, we defined the transaction pattern graphs for users and transformed the phishing scam detection into a graph classification task. To extract richer information from the input graph, we proposed a multi-channel graph classification model (MCGC) with multiple feature extraction channels for GNN. The transaction pattern graphs and MCGC are more able to detect potential phishing scammers by extracting the transaction pattern features of the target users. Extensive experiments on seven benchmark and Ethereum datasets demonstrate that the proposed MCGC can not only achieve state-of-the-art performance in the graph classification task but also achieve effective phishing scam detection based on the target users' transaction pattern graphs.
Attempting to fully exploit the rich information of topological structure and node features for attributed graph, we introduce self-supervised learning mechanism to graph representation learning and propose a novel Self-supervised Consensus Representation Learning (SCRL) framework. In contrast to most existing works that only explore one graph, our proposed SCRL method treats graph from two perspectives: topology graph and feature graph. We argue that their embeddings should share some common information, which could serve as a supervisory signal. Specifically, we construct the feature graph of node features via k-nearest neighbor algorithm. Then graph convolutional network (GCN) encoders extract features from two graphs respectively. Self-supervised loss is designed to maximize the agreement of the embeddings of the same node in the topology graph and the feature graph. Extensive experiments on real citation networks and social networks demonstrate the superiority of our proposed SCRL over the state-of-the-art methods on semi-supervised node classification task. Meanwhile, compared with its main competitors, SCRL is rather efficient.
Graph Neural Networks (GNNs) have achieved great success among various domains. Nevertheless, most GNN methods are sensitive to the quality of graph structures. To tackle this problem, some studies exploit different graph structure learning strategies to refine the original graph structure. However, these methods only consider feature information while ignoring available label information. In this paper, we propose a novel label-informed graph structure learning framework which incorporates label information explicitly through a class transition matrix. We conduct extensive experiments on seven node classification benchmark datasets and the results show that our method outperforms or matches the state-of-the-art baselines.
Heterogeneous Information Network (HIN) embedding refers to the low-dimensional projections of the HIN nodes that preserve the HIN structure and semantics. HIN embedding has emerged as a promising research field for network analysis as it enables downstream tasks such as clustering and node classification. In this work, we propose \ours for joint learning of cluster embeddings as well as cluster-aware HIN embedding. We assume that the connected nodes are highly likely to fall in the same cluster, and adopt a variational approach to preserve the information in the pairwise relations in a cluster-aware manner. In addition, we deploy contrastive modules to simultaneously utilize the information in multiple meta-paths, thereby alleviating the meta-path selection problem - a challenge faced by many of the famous HIN embedding approaches. The HIN embedding, thus learned, not only improves the clustering performance but also preserves pairwise proximity as well as the high-order HIN structure. We show the effectiveness of our approach by comparing it with many competitive baselines on three real-world datasets on clustering and downstream node classification.
GNNs have been proven to perform highly effective in various node-level, edge-level, and graph-level prediction tasks in several domains. Existing approaches mainly focus on static graphs. However, many graphs change over time with their edge may disappear, or node/edge attribute may alter from one time to the other. It is essential to consider such evolution in representation learning of nodes in time varying graphs. In this paper, we propose a Temporal Multi-layered Position-aware Graph Neural Network (TMP-GNN), a node embedding approach for dynamic graph that incorporates the interdependence of temporal relations into embedding computation. We evaluate the performance of TMP-GNN on two different representations of temporal multilayered graphs. The performance is assessed against the most popular GNNs on node-level prediction tasks. Then, we incorporate TMP-GNN into a deep learning framework to estimate missing data and compare the performance with their corresponding competent GNNs from our former experiment, and a baseline method. Experimental results on four real-world datasets yield up to 58% of lower ROC AUC for pairwise node classification task, and 96% of lower MAE in missing feature estimation, particularly for graphs with a relatively high number of nodes and lower mean degree of connectivity.
We propose an extension to the transformer neural network architecture for general-purpose graph learning by adding a dedicated pathway for pairwise structural information, called edge channels. The resultant framework - which we call Edge-augmented Graph Transformer (EGT) - can directly accept, process and output structural information of arbitrary form, which is important for effective learning on graph-structured data. Our model exclusively uses global self-attention as an aggregation mechanism rather than static localized convolutional aggregation. This allows for unconstrained long-range dynamic interactions between nodes. Moreover, the edge channels allow the structural information to evolve from layer to layer, and prediction tasks on edges/links can be performed directly from the output embeddings of these channels. We verify the performance of EGT in a wide range of graph-learning experiments on benchmark datasets, in which it outperforms Convolutional/Message-Passing Graph Neural Networks. EGT sets a new state-of-the-art for the quantum-chemical regression task on the OGB-LSC PCQM4Mv2 dataset containing 3.8 million molecular graphs. Our findings indicate that global self-attention based aggregation can serve as a flexible, adaptive and effective replacement of graph convolution for general-purpose graph learning. Therefore, convolutional local neighborhood aggregation is not an essential inductive bias.
Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although several relevant approaches have been proposed, none of the existing studies provides an in-depth understanding of the root causes of performance degradation in deep GNNs. In this paper, we conduct the first systematic experimental evaluation to present the fundamental limitations of shallow architectures. Based on the experimental results, we answer the following two essential questions: (1) what actually leads to the compromised performance of deep GNNs; (2) when we need and how to build deep GNNs. The answers to the above questions provide empirical insights and guidelines for researchers to design deep and well-performed GNNs. To show the effectiveness of our proposed guidelines, we present Deep Graph Multi-Layer Perceptron (DGMLP), a powerful approach (a paradigm in its own right) that helps guide deep GNN designs. Experimental results demonstrate three advantages of DGMLP: 1) high accuracy -- it achieves state-of-the-art node classification performance on various datasets; 2) high flexibility -- it can flexibly choose different propagation and transformation depths according to graph size and sparsity; 3) high scalability and efficiency -- it supports fast training on large-scale graphs. Our code is available in https://github.com/zwt233/DGMLP.
Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.
We propose a decentralised "local2global" approach to graph representation learning, that one can a-priori use to scale any embedding technique. Our local2global approach proceeds by first dividing the input graph into overlapping subgraphs (or "patches") and training local representations for each patch independently. In a second step, we combine the local representations into a globally consistent representation by estimating the set of rigid motions that best align the local representations using information from the patch overlaps, via group synchronization. A key distinguishing feature of local2global relative to existing work is that patches are trained independently without the need for the often costly parameter synchronisation during distributed training. This allows local2global to scale to large-scale industrial applications, where the input graph may not even fit into memory and may be stored in a distributed manner. Preliminary results on medium-scale data sets (up to $\sim$7K nodes and $\sim$200K edges) are promising, with a graph reconstruction performance for local2global that is comparable to that of globally trained embeddings. A thorough evaluation of local2global on large scale data and applications to downstream tasks, such as node classification and link prediction, constitutes ongoing work.