Deep graph neural networks (GNNs) have been shown to be expressive for modeling graph-structured data. Nevertheless, the over-stacked architecture of deep graph models makes it difficult to deploy and rapidly test on mobile or embedded systems. To compress over-stacked GNNs, knowledge distillation via a teacher-student architecture turns out to be an effective technique, where the key step is to measure the discrepancy between teacher and student networks with predefined distance functions. However, using the same distance for graphs of various structures may be unfit, and the optimal distance formulation is hard to determine. To tackle these problems, we propose a novel Adversarial Knowledge Distillation framework for graph models named GraphAKD, which adversarially trains a discriminator and a generator to adaptively detect and decrease the discrepancy. Specifically, noticing that the well-captured inter-node and inter-class correlations favor the success of deep GNNs, we propose to criticize the inherited knowledge from node-level and class-level views with a trainable discriminator. The discriminator distinguishes between teacher knowledge and what the student inherits, while the student GNN works as a generator and aims to fool the discriminator. To our best knowledge, GraphAKD is the first to introduce adversarial training to knowledge distillation in graph domains. Experiments on node-level and graph-level classification benchmarks demonstrate that GraphAKD improves the student performance by a large margin. The results imply that GraphAKD can precisely transfer knowledge from a complicated teacher GNN to a compact student GNN.
Self-supervised learning (SSL) has been extensively explored in recent years. Particularly, generative SSL has seen emerging success in natural language processing and other AI fields, such as the wide adoption of BERT and GPT. Despite this, contrastive learning-which heavily relies on structural data augmentation and complicated training strategies-has been the dominant approach in graph SSL, while the progress of generative SSL on graphs, especially graph autoencoders (GAEs), has thus far not reached the potential as promised in other fields. In this paper, we identify and examine the issues that negatively impact the development of GAEs, including their reconstruction objective, training robustness, and error metric. We present a masked graph autoencoder GraphMAE that mitigates these issues for generative self-supervised graph pretraining. Instead of reconstructing graph structures, we propose to focus on feature reconstruction with both a masking strategy and scaled cosine error that benefit the robust training of GraphMAE. We conduct extensive experiments on 21 public datasets for three different graph learning tasks. The results manifest that GraphMAE-a simple graph autoencoder with careful designs-can consistently generate outperformance over both contrastive and generative state-of-the-art baselines. This study provides an understanding of graph autoencoders and demonstrates the potential of generative self-supervised pre-training on graphs.
This paper studies semi-supervised graph classification, which is an important problem with various applications in social network analysis and bioinformatics. This problem is typically solved by using graph neural networks (GNNs), which yet rely on a large number of labeled graphs for training and are unable to leverage unlabeled graphs. We address the limitations by proposing the Kernel-based Graph Neural Network (KGNN). A KGNN consists of a GNN-based network as well as a kernel-based network parameterized by a memory network. The GNN-based network performs classification through learning graph representations to implicitly capture the similarity between query graphs and labeled graphs, while the kernel-based network uses graph kernels to explicitly compare each query graph with all the labeled graphs stored in a memory for prediction. The two networks are motivated from complementary perspectives, and thus combing them allows KGNN to use labeled graphs more effectively. We jointly train the two networks by maximizing their agreement on unlabeled graphs via posterior regularization, so that the unlabeled graphs serve as a bridge to let both networks mutually enhance each other. Experiments on a range of well-known benchmark datasets demonstrate that KGNN achieves impressive performance over competitive baselines.
In this paper, we propose a dynamic graph modeling approach to learn spatial-temporal representations for video summarization. Most existing video summarization methods extract image-level features with ImageNet pre-trained deep models. Differently, our method exploits object-level and relation-level information to capture spatial-temporal dependencies. Specifically, our method builds spatial graphs on the detected object proposals. Then, we construct a temporal graph by using the aggregated representations of spatial graphs. Afterward, we perform relational reasoning over spatial and temporal graphs with graph convolutional networks and extract spatial-temporal representations for importance score prediction and key shot selection. To eliminate relation clutters caused by densely connected nodes, we further design a self-attention edge pooling module, which disregards meaningless relations of graphs. We conduct extensive experiments on two popular benchmarks, including the SumMe and TVSum datasets. Experimental results demonstrate that the proposed method achieves superior performance against state-of-the-art video summarization methods.
Recently, contrastiveness-based augmentation surges a new climax in the computer vision domain, where some operations, including rotation, crop, and flip, combined with dedicated algorithms, dramatically increase the model generalization and robustness. Following this trend, some pioneering attempts employ the similar idea to graph data. Nevertheless, unlike images, it is much more difficult to design reasonable augmentations without changing the nature of graphs. Although exciting, the current graph contrastive learning does not achieve as promising performance as visual contrastive learning. We conjecture the current performance of graph contrastive learning might be limited by the violation of the label-invariant augmentation assumption. In light of this, we propose a label-invariant augmentation for graph-structured data to address this challenge. Different from the node/edge modification and subgraph extraction, we conduct the augmentation in the representation space and generate the augmented samples in the most difficult direction while keeping the label of augmented data the same as the original samples. In the semi-supervised scenario, we demonstrate our proposed method outperforms the classical graph neural network based methods and recent graph contrastive learning on eight benchmark graph-structured data, followed by several in-depth experiments to further explore the label-invariant augmentation in several aspects.
Despite the remarkable success of Graph Neural Networks (GNNs), the common belief is that their representation power is limited and that they are at most as expressive as the Weisfeiler-Lehman (WL) algorithm. In this paper, we argue the opposite and show that standard GNNs, with anonymous inputs, produce more discriminative representations than the WL algorithm. Our novel analysis employs linear algebraic tools and characterizes the representation power of GNNs with respect to the eigenvalue decomposition of the graph operators. We prove that GNNs are able to generate distinctive outputs from white uninformative inputs, for, at least, all graphs that have different eigenvalues. We also show that simple convolutional architectures with white inputs, produce equivariant features that count the closed paths in the graph and are provably more expressive than the WL representations. Thorough experimental analysis on graph isomorphism and graph classification datasets corroborates our theoretical results and demonstrates the effectiveness of the proposed approach.
Due to the superior performance of Graph Neural Networks (GNNs) in various domains, there is an increasing interest in the GNN explanation problem "\emph{which fraction of the input graph is the most crucial to decide the model's decision?}" Existing explanation methods focus on the supervised settings, \eg, node classification and graph classification, while the explanation for unsupervised graph-level representation learning is still unexplored. The opaqueness of the graph representations may lead to unexpected risks when deployed for high-stake decision-making scenarios. In this paper, we advance the Information Bottleneck principle (IB) to tackle the proposed explanation problem for unsupervised graph representations, which leads to a novel principle, \textit{Unsupervised Subgraph Information Bottleneck} (USIB). We also theoretically analyze the connection between graph representations and explanatory subgraphs on the label space, which reveals that the expressiveness and robustness of representations benefit the fidelity of explanatory subgraphs. Experimental results on both synthetic and real-world datasets demonstrate the superiority of our developed explainer and the validity of our theoretical analysis.
Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy. However, both inference and training of GNNs are complex, and they uniquely combine the features of irregular graph processing with dense and regular computations. This complexity makes it very challenging to execute GNNs efficiently on modern massively parallel architectures. To alleviate this, we first design a taxonomy of parallelism in GNNs, considering data and model parallelism, and different forms of pipelining. Then, we use this taxonomy to investigate the amount of parallelism in numerous GNN models, GNN-driven machine learning tasks, software frameworks, or hardware accelerators. We use the work-depth model, and we also assess communication volume and synchronization. We specifically focus on the sparsity/density of the associated tensors, in order to understand how to effectively apply techniques such as vectorization. We also formally analyze GNN pipelining, and we generalize the established Message-Passing class of GNN models to cover arbitrary pipeline depths, facilitating future optimizations. Finally, we investigate different forms of asynchronicity, navigating the path for future asynchronous parallel GNN pipelines. The outcomes of our analysis are synthesized in a set of insights that help to maximize GNN performance, and a comprehensive list of challenges and opportunities for further research into efficient GNN computations. Our work will help to advance the design of future GNNs.
Hyperdimensional Computing (HDC) developed by Kanerva is a computational model for machine learning inspired by neuroscience. HDC exploits characteristics of biological neural systems such as high-dimensionality, randomness and a holographic representation of information to achieve a good balance between accuracy, efficiency and robustness. HDC models have already been proven to be useful in different learning applications, especially in resource-limited settings such as the increasingly popular Internet of Things (IoT). One class of learning tasks that is missing from the current body of work on HDC is graph classification. Graphs are among the most important forms of information representation, yet, to this day, HDC algorithms have not been applied to the graph learning problem in a general sense. Moreover, graph learning in IoT and sensor networks, with limited compute capabilities, introduce challenges to the overall design methodology. In this paper, we present GraphHD$-$a baseline approach for graph classification with HDC. We evaluate GraphHD on real-world graph classification problems. Our results show that when compared to the state-of-the-art Graph Neural Networks (GNNs) the proposed model achieves comparable accuracy, while training and inference times are on average 14.6$\times$ and 2.0$\times$ faster, respectively.
Comparing structured data from possibly different metric-measure spaces is a fundamental task in machine learning, with applications in, e.g., graph classification. The Gromov-Wasserstein (GW) discrepancy formulates a coupling between the structured data based on optimal transportation, tackling the incomparability between different structures by aligning the intra-relational geometries. Although efficient \emph{local} solvers such as conditional gradient and Sinkhorn are available, the inherent non-convexity still prevents a tractable evaluation, and the existing lower bounds are not tight enough for practical use. To address this issue, we take inspiration from the connection with the quadratic assignment problem, and propose the orthogonal Gromov-Wasserstein (OGW) discrepancy as a surrogate of GW. It admits an efficient and \emph{closed-form} lower bound with $\mathcal{O}(n^3)$ complexity, and directly extends to the fused Gromov-Wasserstein (FGW) distance, incorporating node features into the coupling. Extensive experiments on both the synthetic and real-world datasets show the tightness of our lower bounds, and both OGW and its lower bounds efficiently deliver accurate predictions and satisfactory barycenters for graph sets.
Graph Neural Networks (GNNs) is an architecture for structural data, and has been adopted in a mass of tasks and achieved fabulous results, such as link prediction, node classification, graph classification and so on. Generally, for a certain node in a given graph, a traditional GNN layer can be regarded as an aggregation from one-hop neighbors, thus a set of stacked layers are able to fetch and update node status within multi-hops. For nodes with sparse connectivity, it is difficult to obtain enough information through a single GNN layer as not only there are only few nodes directly connected to them but also can not propagate the high-order neighbor information. However, as the number of layer increases, the GNN model is prone to over-smooth for nodes with the dense connectivity, which resulting in the decrease of accuracy. To tackle this issue, in this thesis, we define a novel framework that allows the normal GNN model to accommodate more layers. Specifically, a node-degree based gate is employed to adjust weight of layers dynamically, that try to enhance the information aggregation ability and reduce the probability of over-smoothing. Experimental results show that our proposed model can effectively increase the model depth and perform well on several datasets.
Thank you very much for the attention and concern of colleagues and scholars in this work. With the comments and guidance of experts, editors, and reviewers, this work has been accepted for publishing in the journal "Process Safety and Environmental Protection". The theme of this paper relies on the Spatial-temporal associations of numerous variables in the same industrial processes, which refers to numerous variables obtained in dynamic industrial processes with Spatial-temporal correlation characteristics, i.e., these variables are not only highly correlated in time but also interrelated in space. To handle this problem, three key issues need to be well addressed: variable characteristics modeling and representation, graph network construction (temporal information), and graph characteristics perception. The first issue is implemented by assuming the data follows one improved Gaussian distribution, while the graph network can be defined by the monitoring variables and their edges which are calculated by their characteristics in time. Finally, these networks corresponding to process states at different times are fed into a graph convolutional neural network to implement graph classification to achieve process monitoring. A benchmark experiment (Tennessee Eastman chemical process) and one application study (cobalt purification from zinc solution) are employed to demonstrate the feasibility and applicability of this paper.
Given a collection of vertex-aligned networks and an additional label-shuffled network, we propose procedures for leveraging the signal in the vertex-aligned collection to recover the labels of the shuffled network. We consider matching the shuffled network to averages of the networks in the vertex-aligned collection at different levels of granularity. We demonstrate both in theory and practice that if the graphs come from different network classes, then clustering the networks into classes followed by matching the new graph to cluster-averages can yield higher fidelity matching performance than matching to the global average graph. Moreover, by minimizing the graph matching objective function with respect to each cluster average, this approach simultaneously classifies and recovers the vertex labels for the shuffled graph. These theoretical developments are further reinforced via an illuminating real data experiment matching human connectomes.
Graph neural networks (GNNs) have been widely used in modeling graph structured data, owing to its impressive performance in a wide range of practical applications. Recently, knowledge distillation (KD) for GNNs has enabled remarkable progress in graph model compression and knowledge transfer. However, most of the existing KD methods require a large volume of real data, which are not readily available in practice, and may preclude their applicability in scenarios where the teacher model is trained on rare or hard to acquire datasets. To address this problem, we propose the first end-to-end framework for data-free adversarial knowledge distillation on graph structured data (DFAD-GNN). To be specific, our DFAD-GNN employs a generative adversarial network, which mainly consists of three components: a pre-trained teacher model and a student model are regarded as two discriminators, and a generator is utilized for deriving training graphs to distill knowledge from the teacher model into the student model. Extensive experiments on various benchmark models and six representative datasets demonstrate that our DFAD-GNN significantly surpasses state-of-the-art data-free baselines in the graph classification task.
Graph neural networks (GNNs) have achieved state-of-the-art performance in many graph-based tasks such as node classification and graph classification. However, many recent works have demonstrated that an attacker can mislead GNN models by slightly perturbing the graph structure. Existing attacks to GNNs are either under the less practical threat model where the attacker is assumed to access the GNN model parameters, or under the practical black-box threat model but consider perturbing node features that are shown to be not enough effective. In this paper, we aim to bridge this gap and consider black-box attacks to GNNs with structure perturbation as well as with theoretical guarantees. We propose to address this challenge through bandit techniques. Specifically, we formulate our attack as an online optimization with bandit feedback. This original problem is essentially NP-hard due to the fact that perturbing the graph structure is a binary optimization problem. We then propose an online attack based on bandit optimization which is proven to be {sublinear} to the query number $T$, i.e., $\mathcal{O}(\sqrt{N}T^{3/4})$ where $N$ is the number of nodes in the graph. Finally, we evaluate our proposed attack by conducting experiments over multiple datasets and GNN models. The experimental results on various citation graphs and image graphs show that our attack is both effective and efficient. Source code is available at~\url{https://github.com/Metaoblivion/Bandit_GNN_Attack}
Few-shot graph classification aims at predicting classes for graphs, given limited labeled graphs for each class. To tackle the bottleneck of label scarcity, recent works propose to incorporate few-shot learning frameworks for fast adaptations to graph classes with limited labeled graphs. Specifically, these works propose to accumulate meta-knowledge across diverse meta-training tasks, and then generalize such meta-knowledge to the target task with a disjoint label set. However, existing methods generally ignore task correlations among meta-training tasks while treating them independently. Nevertheless, such task correlations can advance the model generalization to the target task for better classification performance. On the other hand, it remains non-trivial to utilize task correlations due to the complex components in a large number of meta-training tasks. To deal with this, we propose a novel few-shot learning framework FAITH that captures task correlations via constructing a hierarchical task graph at different granularities. Then we further design a loss-based sampling strategy to select tasks with more correlated classes. Moreover, a task-specific classifier is proposed to utilize the learned task correlations for few-shot classification. Extensive experiments on four prevalent few-shot graph classification datasets demonstrate the superiority of FAITH over other state-of-the-art baselines.
Graph Convolutional Networks (GCNs) achieve an impressive performance due to the remarkable representation ability in learning the graph information. However, GCNs, when implemented on a deep network, require expensive computation power, making them difficult to be deployed on battery-powered devices. In contrast, Spiking Neural Networks (SNNs), which perform a bio-fidelity inference process, offer an energy-efficient neural architecture. In this work, we propose SpikingGCN, an end-to-end framework that aims to integrate the embedding of GCNs with the biofidelity characteristics of SNNs. The original graph data are encoded into spike trains based on the incorporation of graph convolution. We further model biological information processing by utilizing a fully connected layer combined with neuron nodes. In a wide range of scenarios (e.g. citation networks, image graph classification, and recommender systems), our experimental results show that the proposed method could gain competitive performance against state-of-the-art approaches. Furthermore, we show that SpikingGCN on a neuromorphic chip can bring a clear advantage of energy efficiency into graph data analysis, which demonstrates its great potential to construct environment-friendly machine learning models.
Scene graph generation (SGG) aims to detect objects and predict their pairwise relationships within an image. Current SGG methods typically utilize graph neural networks (GNNs) to acquire context information between objects/relationships. Despite their effectiveness, however, current SGG methods only assume scene graph homophily while ignoring heterophily. Accordingly, in this paper, we propose a novel Heterophily Learning Network (HL-Net) to comprehensively explore the homophily and heterophily between objects/relationships in scene graphs. More specifically, HL-Net comprises the following 1) an adaptive reweighting transformer module, which adaptively integrates the information from different layers to exploit both the heterophily and homophily in objects; 2) a relationship feature propagation module that efficiently explores the connections between relationships by considering heterophily in order to refine the relationship representation; 3) a heterophily-aware message-passing scheme to further distinguish the heterophily and homophily between objects/relationships, thereby facilitating improved message passing in graphs. We conducted extensive experiments on two public datasets: Visual Genome (VG) and Open Images (OI). The experimental results demonstrate the superiority of our proposed HL-Net over existing state-of-the-art approaches. In more detail, HL-Net outperforms the second-best competitors by 2.1$\%$ on the VG dataset for scene graph classification and 1.2$\%$ on the IO dataset for the final score. Code is available at https://github.com/siml3/HL-Net.
Graph contrastive learning (GCL), as a popular approach to graph self-supervised learning, has recently achieved a non-negligible effect. To achieve superior performance, the majority of existing GCL methods elaborate on graph data augmentation to construct appropriate contrastive pairs. However, existing methods place more emphasis on the complex graph data augmentation which requires extra time overhead, and pay less attention to developing contrastive schemes specific to encoder characteristics. We argue that a better contrastive scheme should be tailored to the characteristics of graph neural networks (e.g., neighborhood aggregation) and propose a simple yet effective method named FastGCL. Specifically, by constructing weighted-aggregated and non-aggregated neighborhood information as positive and negative samples respectively, FastGCL identifies the potential semantic information of data without disturbing the graph topology and node attributes, resulting in faster training and convergence speeds. Extensive experiments have been conducted on node classification and graph classification tasks, showing that FastGCL has competitive classification performance and significant training speedup compared to existing state-of-the-art methods.
Scalability is an important consideration for deep graph neural networks. Inspired by the conventional pooling layers in CNNs, many recent graph learning approaches have introduced the pooling strategy to reduce the size of graphs for learning, such that the scalability and efficiency can be improved. However, these pooling-based methods are mainly tailored to a single graph-level task and pay more attention to local information, limiting their performance in multi-task settings which often require task-specific global information. In this paper, departure from these pooling-based efforts, we design a new approach called DOTIN (\underline{D}r\underline{o}pping \underline{T}ask-\underline{I}rrelevant \underline{N}odes) to reduce the size of graphs. Specifically, by introducing $K$ learnable virtual nodes to represent the graph embeddings targeted to $K$ different graph-level tasks, respectively, up to 90\% raw nodes with low attentiveness with an attention model -- a transformer in this paper, can be adaptively dropped without notable performance decreasing. Achieving almost the same accuracy, our method speeds up GAT by about 50\% on graph-level tasks including graph classification and graph edit distance (GED) with about 60\% less memory, on D\&D dataset. Code will be made publicly available in https://github.com/Sherrylone/DOTIN.