Graph neural networks (GNNs) have emerged as the standard method for numerous tasks on graph-structured data such as node classification. However, real-world graphs are often evolving over time and even new classes may arise. We model these challenges as an instance of lifelong learning, in which a learner faces a sequence of tasks and may take over knowledge acquired in past tasks. Such knowledge may be stored explicitly as historic data or implicitly within model parameters. In this work, we systematically analyze the influence of implicit and explicit knowledge. Therefore, we present an incremental training method for lifelong learning on graphs and introduce a new measure based on $k$-neighborhood time differences to address variances in the historic data. We apply our training method to five representative GNN architectures and evaluate them on three new lifelong node classification datasets. Our results show that no more than 50% of the GNN's receptive field is necessary to retain at least 95% accuracy compared to training over the complete history of the graph data. Furthermore, our experiments confirm that implicit knowledge becomes more important when fewer explicit knowledge is available.
Graphs are ubiquitous in modelling relational structures. Recent endeavours in machine learning for graph-structured data have led to many architectures and learning algorithms. However, the graph used by these algorithms is often constructed based on inaccurate modelling assumptions and/or noisy data. As a result, it fails to represent the true relationships between nodes. A Bayesian framework which targets posterior inference of the graph by considering it as a random quantity can be beneficial. In this paper, we propose a novel non-parametric graph model for constructing the posterior distribution of graph adjacency matrices. The proposed model is flexible in the sense that it can effectively take into account the output of graph-based learning algorithms that target specific tasks. In addition, model inference scales well to large graphs. We demonstrate the advantages of this model in three different problem settings: node classification, link prediction and recommendation.
A molecular and cellular understanding of how SARS-CoV-2 variably infects and causes severe COVID-19 remains a bottleneck in developing interventions to end the pandemic. We sought to use deep learning to study the biology of SARS-CoV-2 infection and COVID-19 severity by identifying transcriptomic patterns and cell types associated with SARS-CoV-2 infection and COVID-19 severity. To do this, we developed a new approach to generating self-supervised edge features. We propose a model that builds on Graph Attention Networks (GAT), creates edge features using self-supervised learning, and ingests these edge features via a Set Transformer. This model achieves significant improvements in predicting the disease state of individual cells, given their transcriptome. We apply our model to single-cell RNA sequencing datasets of SARS-CoV-2 infected lung organoids and bronchoalveolar lavage fluid samples of patients with COVID-19, achieving state-of-the-art performance on both datasets with our model. We then borrow from the field of explainable AI (XAI) to identify the features (genes) and cell types that discriminate bystander vs. infected cells across time and moderate vs. severe COVID-19 disease. To the best of our knowledge, this represents the first application of deep learning to identifying the molecular and cellular determinants of SARS-CoV-2 infection and COVID-19 severity using single-cell omics data.
Attributed networks nowadays are ubiquitous in a myriad of high-impact applications, such as social network analysis, financial fraud detection, and drug discovery. As a central analytical task on attributed networks, node classification has received much attention in the research community. In real-world attributed networks, a large portion of node classes only contain limited labeled instances, rendering a long-tail node class distribution. Existing node classification algorithms are unequipped to handle the \textit{few-shot} node classes. As a remedy, few-shot learning has attracted a surge of attention in the research community. Yet, few-shot node classification remains a challenging problem as we need to address the following questions: (i) How to extract meta-knowledge from an attributed network for few-shot node classification? (ii) How to identify the informativeness of each labeled instance for building a robust and effective model? To answer these questions, in this paper, we propose a graph meta-learning framework -- Graph Prototypical Networks (GPN). By constructing a pool of semi-supervised node classification tasks to mimic the real test environment, GPN is able to perform \textit{meta-learning} on an attributed network and derive a highly generalizable model for handling the target classification task. Extensive experiments demonstrate the superior capability of GPN in few-shot node classification.
We investigate the representation power of graph neural networks in the semi-supervised node classification task under heterophily or low homophily, i.e., in networks where connected nodes may have different class labels and dissimilar features. Many popular GNNs fail to generalize to this setting, and are even outperformed by models that ignore the graph structure (e.g., multilayer perceptrons). Motivated by this limitation, we identify a set of key designs -- ego- and neighbor-embedding separation, higher-order neighborhoods, and combination of intermediate representations -- that boost learning from the graph structure under heterophily. We combine them into a graph neural network, H2GCN, which we use as the base method to empirically evaluate the effectiveness of the identified designs. Going beyond the traditional benchmarks with strong homophily, our empirical analysis shows that the identified designs increase the accuracy of GNNs by up to 40% and 27% over models without them on synthetic and real networks with heterophily, respectively, and yield competitive performance under homophily.
One intriguing property of deep neural networks (DNNs) is their inherent vulnerability to backdoor attacks -- a trojan model responds to trigger-embedded inputs in a highly predictable manner while functioning normally otherwise. Despite the plethora of prior work on DNNs for continuous data (e.g., images), the vulnerability of graph neural networks (GNNs) for discrete-structured data (e.g., graphs) is largely unexplored, which is highly concerning given their increasing use in security-sensitive domains. To bridge this gap, we present GTA, the first backdoor attack on GNNs. Compared with prior work, GTA departs in significant ways: graph-oriented -- it defines triggers as specific subgraphs, including both topological structures and descriptive features, entailing a large design spectrum for the adversary; input-tailored -- it dynamically adapts triggers to individual graphs, thereby optimizing both attack effectiveness and evasiveness; downstream model-agnostic -- it can be readily launched without knowledge regarding downstream models or fine-tuning strategies; and attack-extensible -- it can be instantiated for both transductive (e.g., node classification) and inductive (e.g., graph classification) tasks, constituting severe threats for a range of security-critical applications. Through extensive evaluation using benchmark datasets and state-of-the-art models, we demonstrate the effectiveness of GTA. We further provide analytical justification for its effectiveness and discuss potential countermeasures, pointing to several promising research directions.
Graph convolution operator of the GCN model is originally motivated from a localized first-order approximation of spectral graph convolutions. This work stands on a different view; establishing a \textit{mathematical connection between graph convolution and graph-regularized PCA} (GPCA). Based on this connection, GCN architecture, shaped by stacking graph convolution layers, shares a close relationship with stacking GPCA. We empirically demonstrate that the \textit{unsupervised} embeddings by GPCA paired with a 1- or 2-layer MLP achieves similar or even better performance than GCN on semi-supervised node classification tasks across five datasets including Open Graph Benchmark \footnote{\url{https://ogb.stanford.edu/}}. This suggests that the prowess of GCN is driven by graph based regularization. In addition, we extend GPCA to the (semi-)supervised setting and show that it is equivalent to GPCA on a graph extended with "ghost" edges between nodes of the same label. Finally, we capitalize on the discovered relationship to design an effective initialization strategy based on stacking GPCA, enabling GCN to converge faster and achieve robust performance at large number of layers. Notably, the proposed initialization is general-purpose and applies to other GNNs.
In this paper we present Spektral, an open-source Python library for building graph neural networks with TensorFlow and the Keras application programming interface. Spektral implements a large set of methods for deep learning on graphs, including message-passing and pooling operators, as well as utilities for processing graphs and loading popular benchmark datasets. The purpose of this library is to provide the essential building blocks for creating graph neural networks, focusing on the guiding principles of user-friendliness and quick prototyping on which Keras is based. Spektral is, therefore, suitable for absolute beginners and expert deep learning practitioners alike. In this work, we present an overview of Spektral's features and report the performance of the methods implemented by the library in scenarios of node classification, graph classification, and graph regression.
Despite several signs of progress have been made recently, limited research has been conducted for an inductive setting where embeddings are required for newly unseen nodes -- a setting encountered commonly in practical applications of deep learning for graph networks. This significantly affects the performances of downstream tasks such as node classification, link prediction or community extraction. To this end, we propose SANNE -- a novel unsupervised embedding model -- whose central idea is to employ a transformer self-attention network to iteratively aggregate vector representations of nodes in random walks. Our SANNE aims to produce plausible embeddings not only for present nodes, but also for newly unseen nodes. Experimental results show that the proposed SANNE obtains state-of-the-art results for the node classification task on well-known benchmark datasets.
In this work, we propose the first backdoor attack to graph neural networks (GNN). Specifically, we propose a \emph{subgraph based backdoor attack} to GNN for graph classification. In our backdoor attack, a GNN classifier predicts an attacker-chosen target label for a testing graph once a predefined subgraph is injected to the testing graph. Our empirical results on three real-world graph datasets show that our backdoor attacks are effective with a small impact on a GNN's prediction accuracy for clean testing graphs. Moreover, we generalize a randomized smoothing based certified defense to defend against our backdoor attacks. Our empirical results show that the defense is effective in some cases but ineffective in other cases, highlighting the needs of new defenses for our backdoor attacks.
Graph Representation Learning (GRL) has experienced significant progress as a means to extract structural information in a meaningful way for subsequent learning tasks. Current approaches including shallow embeddings and Graph Neural Networks have mostly been tested with node classification and link prediction tasks. In this work, we provide an application oriented perspective to a set of popular embedding approaches and evaluate their representational power with respect to real-world graph properties. We implement an extensive empirical data-driven framework to challenge existing norms regarding the expressive power of embedding approaches in graphs with varying patterns along with a theoretical analysis of the limitations we discovered in this process. Our results suggest that "one-to-fit-all" GRL approaches are hard to define in real-world scenarios and as new methods are being introduced they should be explicit about their ability to capture graph properties and their applicability in datasets with non-trivial structural differences.
Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.
The attention mechanism has demonstrated superior performance for inference over nodes in graph neural networks (GNNs), however, they result in a high computational burden during both training and inference. We propose FastGAT, a method to make attention based GNNs lightweight by using spectral sparsification to generate an optimal pruning of the input graph. This results in a per-epoch time that is almost linear in the number of graph nodes as opposed to quadratic. We theoretically prove that spectral sparsification preserves the features computed by the GAT model, thereby justifying our algorithm. We experimentally evaluate FastGAT on several large real world graph datasets for node classification tasks under both inductive and transductive settings. FastGAT can dramatically reduce (up to \textbf{10x}) the computational time and memory requirements, allowing the usage of attention based GNNs on large graphs.
Real-world events exhibit a high degree of interdependence and connections, and hence data points generated also inherit the linkages. However, the majority of AI/ML techniques leave out the linkages among data points. The recent surge of interest in graph-based AI/ML techniques is aimed to leverage the linkages. Graph-based learning algorithms utilize the data and related information effectively to build superior models. Neural Graph Learning (NGL) is one such technique that utilizes a traditional machine learning algorithm with a modified loss function to leverage the edges in the graph structure. In this paper, we propose a model using NGL - NodeNet, to solve node classification task for citation graphs. We discuss our modifications and their relevance to the task. We further compare our results with the current state of the art and investigate reasons for the superior performance of NodeNet.
In many important graph data processing applications the acquired information includes both node features and observations of the graph topology. Graph neural networks (GNNs) are designed to exploit both sources of evidence but they do not optimally trade-off their utility and integrate them in a manner that is also universal. Here, universality refers to independence on homophily or heterophily graph assumptions. We address these issues by introducing a new Generalized PageRank (GPR) GNN architecture that adaptively learns the GPR weights so as to jointly optimize node feature and topological information extraction, regardless of the extent to which the node labels are homophilic or heterophilic. Learned GPR weights automatically adjust to the node label pattern, irrelevant on the type of initialization, and thereby guarantee excellent learning performance for label patterns that are usually hard to handle. Furthermore, they allow one to avoid feature over-smoothing, a process which renders feature information nondiscriminative, without requiring the network to be shallow. Our accompanying theoretical analysis of the GPR-GNN method is facilitated by novel synthetic benchmark datasets generated by the so-called contextual stochastic block model. We also compare the performance of our GNN architecture with that of several state-of-the-art GNNs on the problem of node-classification, using well-known benchmark homophilic and heterophilic datasets. The results demonstrate that GPR-GNN offers significant performance improvement compared to existing techniques on both synthetic and benchmark data.
Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.
\textit{Attention} computes the dependency between representations, and it encourages the model to focus on the important selective features. Attention-based models, such as Transformer and graph attention network (GAT), are widely utilized for sequential data and graph-structured data. This paper suggests a new interpretation and generalized structure of the attention in Transformer and GAT. For the attention in Transformer and GAT, we derive that the attention is a product of two parts: 1) the RBF kernel to measure the similarity of two instances and 2) the exponential of $L^{2}$ norm to compute the importance of individual instances. From this decomposition, we generalize the attention in three ways. First, we propose implicit kernel attention with an implicit kernel function instead of manual kernel selection. Second, we generalize $L^{2}$ norm as the $L^{p}$ norm. Third, we extend our attention to structured multi-head attention. Our generalized attention shows better performance on classification, translation, and regression tasks.
Graph Neural Networks (GNNs) have demonstrated superior performance in learning node representations for various graph inference tasks. However, learning over graph data can raise privacy concerns when nodes represent people or human-related variables that involve sensitive or personal information. While numerous techniques have been proposed for privacy-preserving deep learning over non-relational data, there is less work addressing the privacy issues pertained to applying deep learning algorithms on graphs. In this paper, we study the problem of node data privacy, where graph nodes have potentially sensitive data that is kept private, but they could be beneficial for a central server for training a GNN over the graph. To address this problem, we develop a privacy-preserving, architecture-agnostic GNN learning algorithm with formal privacy guarantees based on Local Differential Privacy (LDP). Specifically, we propose an LDP encoder and an unbiased rectifier, by which the server can communicate with the graph nodes to privately collect their data and approximate the GNN's first layer. To further reduce the effect of the injected noise, we propose to prepend a simple graph convolution layer, called KProp, which is based on the multi-hop aggregation of the nodes' features acting as a denoising mechanism. Finally, we propose a robust training framework, in which we benefit from KProp's denoising capability to increase the accuracy of inference in the presence of noisy labels. Extensive experiments conducted over real-world datasets demonstrate that our method can maintain a satisfying level of accuracy with low privacy loss.
Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by leveraging a contrastive objective at the node level. Specifically, we generate two graph views by corruption and learn node representations by maximizing the agreement of node representations in these two views. To provide diverse node contexts for the contrastive objective, we propose a hybrid scheme for generating graph views on both structure and attribute levels. Besides, we provide theoretical justification behind our motivation from two perspectives, mutual information and the classical triplet loss. We perform empirical experiments on both transductive and inductive learning tasks using a variety of real-world datasets. Experimental experiments demonstrate that despite its simplicity, our proposed method consistently outperforms existing state-of-the-art methods by large margins. Moreover, our unsupervised method even surpasses its supervised counterparts on transductive tasks, demonstrating its great potential in real-world applications.
We propose a unified framework for adaptive connection sampling in graph neural networks (GNNs) that generalizes existing stochastic regularization methods for training GNNs. The proposed framework not only alleviates over-smoothing and over-fitting tendencies of deep GNNs, but also enables learning with uncertainty in graph analytic tasks with GNNs. Instead of using fixed sampling rates or hand-tuning them as model hyperparameters in existing stochastic regularization methods, our adaptive connection sampling can be trained jointly with GNN model parameters in both global and local fashions. GNN training with adaptive connection sampling is shown to be mathematically equivalent to an efficient approximation of training Bayesian GNNs. Experimental results with ablation studies on benchmark datasets validate that adaptively learning the sampling rate given graph training data is the key to boost the performance of GNNs in semi-supervised node classification, less prone to over-smoothing and over-fitting with more robust prediction.