Graph Neural Networks (GNNs) are de facto node classification models in graph structured data. However, during testing-time, these algorithms assume no data shift, i.e., $\Pr_\text{train}(X,Y) = \Pr_\text{test}(X,Y)$. Domain adaption methods can be adopted for data shift, yet most of them are designed to only encourage similar feature distribution between source and target data. Conditional shift on classes can still affect such adaption. Fortunately, graph yields graph homophily across different data distributions. In response, we propose Shift-Robust Node Classification (SRNC) to address these limitations. We introduce an unsupervised cluster GNN on target graph to group the similar nodes by graph homophily. An adversarial loss with label information on source graph is used upon clustering objective. Then a shift-robust classifier is optimized on training graph and adversarial samples on target graph, which are generated by cluster GNN. We conduct experiments on both open-set shift and representation-shift, which demonstrates the superior accuracy of SRNC on generalizing to test graph with data shift. SRNC is consistently better than previous SoTA domain adaption algorithm on graph that progressively use model predictions on target graph for training.
Many real world graphs contain time domain information. Temporal Graph Neural Networks capture temporal information as well as structural and contextual information in the generated dynamic node embeddings. Researchers have shown that these embeddings achieve state-of-the-art performance in many different tasks. In this work, we propose TGL, a unified framework for large-scale offline Temporal Graph Neural Network training where users can compose various Temporal Graph Neural Networks with simple configuration files. TGL comprises five main components, a temporal sampler, a mailbox, a node memory module, a memory updater, and a message passing engine. We design a Temporal-CSR data structure and a parallel sampler to efficiently sample temporal neighbors to formtraining mini-batches. We propose a novel random chunk scheduling technique that mitigates the problem of obsolete node memory when training with a large batch size. To address the limitations of current TGNNs only being evaluated on small-scale datasets, we introduce two large-scale real-world datasets with 0.2 and 1.3 billion temporal edges. We evaluate the performance of TGL on four small-scale datasets with a single GPU and the two large datasets with multiple GPUs for both link prediction and node classification tasks. We compare TGL with the open-sourced code of five methods and show that TGL achieves similar or better accuracy with an average of 13x speedup. Our temporal parallel sampler achieves an average of 173x speedup on a multi-core CPU compared with the baselines. On a 4-GPU machine, TGL can train one epoch of more than one billion temporal edges within 1-10 hours. To the best of our knowledge, this is the first work that proposes a general framework for large-scale Temporal Graph Neural Networks training on multiple GPUs.
Node classification is the task of inferring or predicting missing node attributes from information available for other nodes in a network. This paper presents a general prediction model to hierarchical multi-label classification (HMC), where the attributes to be inferred can be specified as a strict poset. It is based on a top-down classification approach that addresses hierarchical multi-label classification with supervised learning by building a local classifier per class. The proposed model is showcased with a case study on the prediction of gene functions for Oryza sativa Japonica, a variety of rice. It is compared to the Hierarchical Binomial-Neighborhood, a probabilistic model, by evaluating both approaches in terms of prediction performance and computational cost. The results in this work support the working hypothesis that the proposed model can achieve good levels of prediction efficiency, while scaling up in relation to the state of the art.
The key towards learning informative node representations in graphs lies in how to gain contextual information from the neighbourhood. In this work, we present a simple-yet-effective self-supervised node representation learning strategy via directly maximizing the mutual information between the hidden representations of nodes and their neighbourhood, which can be theoretically justified by its link to graph smoothing. Following InfoNCE, our framework is optimized via a surrogate contrastive loss, where the positive selection underpins the quality and efficiency of representation learning. To this end, we propose a topology-aware positive sampling strategy, which samples positives from the neighbourhood by considering the structural dependencies between nodes and thus enables positive selection upfront. In the extreme case when only one positive is sampled, we fully avoid expensive neighbourhood aggregation. Our methods achieve promising performance on various node classification datasets. It is also worth mentioning by applying our loss function to MLP based node encoders, our methods can be orders of faster than existing solutions. Our codes and supplementary materials are available at https://github.com/dongwei156/n2n.
Due to the homophily assumption in graph convolution networks (GNNs), a common consensus in the graph node classification task is that GNNs perform well on homophilic graphs but may fail on heterophilic graphs with many inter-class edges. However, the previous inter-class edges perspective and related homo-ratio metrics cannot well explain the GNNs performance under some heterophilic datasets, which implies that not all the inter-class edges are harmful to GNNs. In this work, we propose a new metric based on von Neumann entropy to re-examine the heterophily problem of GNNs and investigate the feature aggregation of inter-class edges from an entire neighbor identifiable perspective. Moreover, we propose a simple yet effective Conv-Agnostic GNN framework (CAGNNs) to enhance the performance of most GNNs on heterophily datasets by learning the neighbor effect for each node. Specifically, we first decouple the feature of each node into the discriminative feature for downstream tasks and the aggregation feature for graph convolution. Then, we propose a shared mixer module to adaptively evaluate the neighbor effect of each node to incorporate the neighbor information. The proposed framework can be regarded as a plug-in component and is compatible with most GNNs. The experimental results over nine well-known benchmark datasets indicate that our framework can significantly improve performance, especially for the heterophily graphs. The average performance gain is 9.81%, 25.81%, and 20.61% compared with GIN, GAT, and GCN, respectively. Extensive ablation studies and robustness analysis further verify the effectiveness, robustness, and interpretability of our framework. Code is available at https://github.com/JC-202/CAGNN.
Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art method for graph-based learning tasks. However, training GCNs at scale is still challenging, hindering both the exploration of more sophisticated GCN architectures and their applications to real-world large graphs. While it might be natural to consider graph partition and distributed training for tackling this challenge, this direction has only been slightly scratched the surface in the previous works due to the limitations of existing designs. In this work, we first analyze why distributed GCN training is ineffective and identify the underlying cause to be the excessive number of boundary nodes of each partitioned subgraph, which easily explodes the memory and communication costs for GCN training. Furthermore, we propose a simple yet effective method dubbed BNS-GCN that adopts random Boundary-Node-Sampling to enable efficient and scalable distributed GCN training. Experiments and ablation studies consistently validate the effectiveness of BNS-GCN, e.g., boosting the throughput by up to 16.2x and reducing the memory usage by up to 58%, while maintaining a full-graph accuracy. Furthermore, both theoretical and empirical analysis show that BNS-GCN enjoys a better convergence than existing sampling-based methods. We believe that our BNS-GCN has opened up a new paradigm for enabling GCN training at scale. The code is available at https://github.com/RICE-EIC/BNS-GCN.
Advanced graph neural networks have shown great potentials in graph classification tasks recently. Different from node classification where node embeddings aggregated from local neighbors can be directly used to learn node labels, graph classification requires a hierarchical accumulation of different levels of topological information to generate discriminative graph embeddings. Still, how to fully explore graph structures and formulate an effective graph classification pipeline remains rudimentary. In this paper, we propose a novel graph neural network based on supervised contrastive learning with structure inference for graph classification. First, we propose a data-driven graph augmentation strategy that can discover additional connections to enhance the existing edge set. Concretely, we resort to a structure inference stage based on diffusion cascades to recover possible connections with high node similarities. Second, to improve the contrastive power of graph neural networks, we propose to use a supervised contrastive loss for graph classification. With the integration of label information, the one-vs-many contrastive learning can be extended to a many-vs-many setting, so that the graph-level embeddings with higher topological similarities will be pulled closer. The supervised contrastive loss and structure inference can be naturally incorporated within the hierarchical graph neural networks where the topological patterns can be fully explored to produce discriminative graph embeddings. Experiment results show the effectiveness of the proposed method compared with recent state-of-the-art methods.
Graph neural networks (GNNs) have been widely adopted for semi-supervised learning on graphs. A recent study shows that the graph random neural network (GRAND) model can generate state-of-the-art performance for this problem. However, it is difficult for GRAND to handle large-scale graphs since its effectiveness relies on computationally expensive data augmentation procedures. In this work, we present a scalable and high-performance GNN framework GRAND+ for semi-supervised graph learning. To address the above issue, we develop a generalized forward push (GFPush) algorithm in GRAND+ to pre-compute a general propagation matrix and employ it to perform graph data augmentation in a mini-batch manner. We show that both the low time and space complexities of GFPush enable GRAND+ to efficiently scale to large graphs. Furthermore, we introduce a confidence-aware consistency loss into the model optimization of GRAND+, facilitating GRAND+'s generalization superiority. We conduct extensive experiments on seven public datasets of different sizes. The results demonstrate that GRAND+ 1) is able to scale to large graphs and costs less running time than existing scalable GNNs, and 2) can offer consistent accuracy improvements over both full-batch and scalable GNNs across all datasets.
In recent years, plentiful evidence illustrates that Graph Convolutional Networks (GCNs) achieve extraordinary accomplishments on the node classification task. However, GCNs may be vulnerable to adversarial attacks on label-scarce dynamic graphs. Many existing works aim to strengthen the robustness of GCNs; for instance, adversarial training is used to shield GCNs against malicious perturbations. However, these works fail on dynamic graphs for which label scarcity is a pressing issue. To overcome label scarcity, self-training attempts to iteratively assign pseudo-labels to highly confident unlabeled nodes but such attempts may suffer serious degradation under dynamic graph perturbations. In this paper, we generalize noisy supervision as a kind of self-supervised learning method and then propose a novel Bayesian self-supervision model, namely GraphSS, to address the issue. Extensive experiments demonstrate that GraphSS can not only affirmatively alert the perturbations on dynamic graphs but also effectively recover the prediction of a node classifier when the graph is under such perturbations. These two advantages prove to be generalized over three classic GCNs across five public graph datasets.
Network embedding is an effective technique to learn the low-dimensional representations of nodes in networks. Real-world networks are usually with multiplex or having multi-view representations from different relations. Recently, there has been increasing interest in network embedding on multiplex data. However, most existing multiplex approaches assume that the data is complete in all views. But in real applications, it is often the case that each view suffers from the missing of some data and therefore results in partial multiplex data. In this paper, we present a novel Deep Partial Multiplex Network Embedding approach to deal with incomplete data. In particular, the network embeddings are learned by simultaneously minimizing the deep reconstruction loss with the autoencoder neural network, enforcing the data consistency across views via common latent subspace learning, and preserving the data topological structure within the same network through graph Laplacian. We further prove the orthogonal invariant property of the learned embeddings and connect our approach with the binary embedding techniques. Experiments on four multiplex benchmarks demonstrate the superior performance of the proposed approach over several state-of-the-art methods on node classification, link prediction and clustering tasks.
The inception of the Relational Graph Convolutional Network (R-GCN) marked a milestone in the Semantic Web domain as a widely cited method that generalises end-to-end hierarchical representation learning to Knowledge Graphs (KGs). R-GCNs generate representations for nodes of interest by repeatedly aggregating parameterised, relation-specific transformations of their neighbours. However, in this paper, we argue that the the R-GCN's main contribution lies in this "message passing" paradigm, rather than the learned weights. To this end, we introduce the "Random Relational Graph Convolutional Network" (RR-GCN), which leaves all parameters untrained and thus constructs node embeddings by aggregating randomly transformed random representations from neighbours, i.e., with no learned parameters. We empirically show that RR-GCNs can compete with fully trained R-GCNs in both node classification and link prediction settings.
Unsupervised graph representation learning aims to distill various graph information into a downstream task-agnostic dense vector embedding. However, existing graph representation learning approaches are designed mainly under the node homophily assumption: connected nodes tend to have similar labels and optimize performance on node-centric downstream tasks. Their design is apparently against the task-agnostic principle and generally suffers poor performance in tasks, e.g., edge classification, that demands feature signals beyond the node-view and homophily assumption. To condense different feature signals into the embeddings, this paper proposes PairE, a novel unsupervised graph embedding method using two paired nodes as the basic unit of embedding to retain the high-frequency signals between nodes to support node-related and edge-related tasks. Accordingly, a multi-self-supervised autoencoder is designed to fulfill two pretext tasks: one retains the high-frequency signal better, and another enhances the representation of commonality. Our extensive experiments on a diversity of benchmark datasets clearly show that PairE outperforms the unsupervised state-of-the-art baselines, with up to 101.1\% relative improvement on the edge classification tasks that rely on both the high and low-frequency signals in the pair and up to 82.5\% relative performance gain on the node classification tasks.
Graph Convolutional Neural Networks (GCNs) have become effective machine learning algorithms for many downstream network mining tasks such as node classification, link prediction, and community detection. However, most GCN methods have been developed for homogenous networks and are limited to a single embedding for each node. Complex systems, often represented by heterogeneous, multiplex networks present a more difficult challenge for GCN models and require that such techniques capture the diverse contexts and assorted interactions that occur between nodes. In this work, we propose RAHMeN, a novel unified relation-aware embedding framework for attributed heterogeneous multiplex networks. Our model incorporates node attributes, motif-based features, relation-based GCN approaches, and relational self-attention to learn embeddings of nodes with respect to the various relations in a heterogeneous, multiplex network. In contrast to prior work, RAHMeN is a more expressive embedding framework that embraces the multi-faceted nature of nodes in such networks, producing a set of multi-embeddings that capture the varied and diverse contexts of nodes. We evaluate our model on four real-world datasets from Amazon, Twitter, YouTube, and Tissue PPIs in both transductive and inductive settings. Our results show that RAHMeN consistently outperforms comparable state-of-the-art network embedding models, and an analysis of RAHMeN's relational self-attention demonstrates that our model discovers interpretable connections between relations present in heterogeneous, multiplex networks.
In this paper, we study the problem of learning Graph Neural Networks (GNNs) with Differential Privacy (DP). We propose a novel differentially private GNN based on Aggregation Perturbation (GAP), which adds stochastic noise to the GNN's aggregation function to statistically obfuscate the presence of a single edge (edge-level privacy) or a single node and all its adjacent edges (node-level privacy). Tailored to the specifics of private learning, GAP's new architecture is composed of three separate modules: (i) the encoder module, where we learn private node embeddings without relying on the edge information; (ii) the aggregation module, where we compute noisy aggregated node embeddings based on the graph structure; and (iii) the classification module, where we train a neural network on the private aggregations for node classification without further querying the graph edges. GAP's major advantage over previous approaches is that it can benefit from multi-hop neighborhood aggregations, and guarantees both edge-level and node-level DP not only for training, but also at inference with no additional costs beyond the training's privacy budget. We analyze GAP's formal privacy guarantees using R\'enyi DP and conduct empirical experiments over three real-world graph datasets. We demonstrate that GAP offers significantly better accuracy-privacy trade-offs than state-of-the-art DP-GNN approaches and naive MLP-based baselines. Our code is publicly available at https://github.com/sisaman/GAP.
Graph-based learning is a rapidly growing sub-field of machine learning with applications in social networks, citation networks, and bioinformatics. One of the most popular models is graph attention networks. They were introduced to allow a node to aggregate information from features of neighbor nodes in a non-uniform way, in contrast to simple graph convolution which does not distinguish the neighbors of a node. In this paper, we theoretically study the behaviour of graph attention networks. We prove multiple results on the performance of the graph attention mechanism for the problem of node classification for a contextual stochastic block model. Here, the node features are obtained from a mixture of Gaussians and the edges from a stochastic block model. We show that in an "easy" regime, where the distance between the means of the Gaussians is large enough, graph attention is able to distinguish inter-class from intra-class edges. Thus it maintains the weights of important edges and significantly reduces the weights of unimportant edges. Consequently, we show that this implies perfect node classification. In the "hard" regime, we show that every attention mechanism fails to distinguish intra-class from inter-class edges. In addition, we show that graph attention convolution cannot (almost) perfectly classify the nodes even if intra-class edges could be separated from inter-class edges. Beyond perfect node classification, we provide a positive result on graph attention's robustness against structural noise in the graph. In particular, our robustness result implies that graph attention can be strictly better than both the simple graph convolution and the best linear classifier of node features. We evaluate our theoretical results on synthetic and real-world data.
Edges in real-world graphs are typically formed by a variety of factors and carry diverse relation semantics. For example, connections in a social network could indicate friendship, being colleagues, or living in the same neighborhood. However, these latent factors are usually concealed behind mere edge existence due to the data collection and graph formation processes. Despite rapid developments in graph learning over these years, most models take a holistic approach and treat all edges as equal. One major difficulty in disentangling edges is the lack of explicit supervisions. In this work, with close examination of edge patterns, we propose three heuristics and design three corresponding pretext tasks to guide the automatic edge disentanglement. Concretely, these self-supervision tasks are enforced on a designed edge disentanglement module to be trained jointly with the downstream node classification task to encourage automatic edge disentanglement. Channels of the disentanglement module are expected to capture distinguishable relations and neighborhood interactions, and outputs from them are aggregated as node representations. The proposed DisGNN is easy to be incorporated with various neural architectures, and we conduct experiments on $6$ real-world datasets. Empirical results show that it can achieve significant performance gains.
Misinformation is becoming increasingly prevalent on social media and in news articles. It has become so widespread that we require algorithmic assistance utilising machine learning to detect such content. Training these machine learning models require datasets of sufficient scale, diversity and quality. However, datasets in the field of automatic misinformation detection are predominantly monolingual, include a limited amount of modalities and are not of sufficient scale and quality. Addressing this, we develop a data collection and linking system (MuMiN-trawl), to build a public misinformation graph dataset (MuMiN), containing rich social media data (tweets, replies, users, images, articles, hashtags) spanning 21 million tweets belonging to 26 thousand Twitter threads, each of which have been semantically linked to 13 thousand fact-checked claims across dozens of topics, events and domains, in 41 different languages, spanning more than a decade. The dataset is made available as a heterogeneous graph via a Python package (mumin). We provide baseline results for two node classification tasks related to the veracity of a claim involving social media, and demonstrate that these are challenging tasks, with the highest macro-average F1-score being 62.55% and 61.45% for the two tasks, respectively. The MuMiN ecosystem is available at https://mumin-dataset.github.io/, including the data, documentation, tutorials and leaderboards.
Recently, transformers have shown promising performance in learning graph representations. However, there are still some challenges when applying transformers to real-world scenarios due to the fact that deep transformers are hard to train from scratch and the quadratic memory consumption w.r.t. the number of nodes. In this paper, we propose Graph Masked Autoencoders (GMAEs), a self-supervised transformer-based model for learning graph representations. To address the above two challenges, we adopt the masking mechanism and the asymmetric encoder-decoder design. Specifically, GMAE takes partially masked graphs as input, and reconstructs the features of the masked nodes. The encoder and decoder are asymmetric, where the encoder is a deep transformer and the decoder is a shallow transformer. The masking mechanism and the asymmetric design make GMAE a memory-efficient model compared with conventional transformers. We show that, when serving as a conventional self-supervised graph representation model, GMAE achieves state-of-the-art performance on both the graph classification task and the node classification task under common downstream evaluation protocols. We also show that, compared with training in an end-to-end manner from scratch, we can achieve comparable performance after pre-training and fine-tuning using GMAE while simplifying the training process.
Spectral Graph Neural Networks (GNNs) with various graph filters have received extensive affirmation due to their promising performance in graph learning problems. However, it is known that GNNs do not always perform well. Although graph filters provide theoretical foundations for model explanations, it is unclear when a spectral GNN will fail. In this paper, focusing on node classification problems, we conduct a theoretical analysis of spectral GNNs performance by investigating their prediction error. With the aid of graph indicators including homophily degree and response efficiency we proposed, we establish a comprehensive understanding of complex relationships between graph structure, node labels, and graph filters. We indicate that graph filters with low response efficiency on label difference are prone to fail. To enhance GNNs performance, we provide a provably better strategy for filter design from our theoretical analysis - using data-driven filter banks, and propose simple models for empirical validation. Experimental results show consistency with our theoretical results and support our strategy.
Understanding the interconnected relationships of large-scale information networks like social, scholar and Internet of Things networks is vital for tasks like recommendation and fraud detection. The vast majority of the real-world networks are inherently heterogeneous and dynamic, containing many different types of nodes and edges and can change drastically over time. The dynamicity and heterogeneity make it extremely challenging to reason about the network structure. Unfortunately, existing approaches are inadequate in modeling real-life dynamical networks as they either have strong assumption of a given stochastic process or fail to capture the heterogeneity of network structure, and they all require extensive computational resources. We introduce Lime , a better approach for modeling dynamic and heterogeneous information networks. Lime is designed to extract high-quality network representation with significantly lower memory resources and computational time over the state-of-the-arts. Unlike prior work that uses a vector to encode each network node, we exploit the semantic relationships among network nodes to encode multiple nodes with similar semantics in shared vectors. By using many fewer node vectors, our approach significantly reduces the required memory space for encoding large-scale networks. To effectively trade information sharing for reduced memory footprint, we employ the recursive neural network (RsNN) with carefully designed optimization strategies to explore the node semantics in a novel cuboid space. We then go further by showing, for the first time, how an effective incremental learning approach can be developed – with the help of RsNN, our cuboid structure, and a set of novel optimization techniques – to allow a learning framework to quickly and efficiently adapt to a constantly evolving network. We evaluate Lime by applying it to three representative network-based tasks, node classification, node clustering and anomaly detection, performin...