Network embedding plays an important role in a variety of social network applications. Existing network embedding methods, explicitly or implicitly, can be categorized into positional embedding (PE) methods or structural embedding (SE) methods. Specifically, PE methods encode the positional information and obtain similar embeddings for adjacent/close nodes, while SE methods aim to learn identical representations for nodes with the same local structural patterns, even if the two nodes are far away from each other. The disparate designs of the two types of methods lead to an apparent dilemma in that no embedding could perfectly capture both positional and structural information. In this paper, we seek to demystify the underlying relationship between positional embedding and structural embedding. We first point out that the positional embedding can produce the structural embedding with simple transformations, while the opposite direction cannot hold. Based on this finding, a novel network embedding model PACER is proposed, which optimizes the positional embedding with the help of random walk with restart (RWR) proximity distribution, and such positional embedding is then used to seamlessly obtain the structural embedding with simple transformations. Furthermore, two variants of PACER are proposed to handle node classification task on homophilic and heterophilic graphs. Extensive experiments on 17 datasets show that PACER achieves comparable or better performance than the state-of-the-arts.
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E-commerce platforms should provide detailed product descriptions (attribute values) for effective product search and recommendation. However, attribute value information is typically not available for new products. To predict unseen attribute values, large quantities of labeled training data are needed to train a traditional supervised learning model. Typically, it is difficult, time-consuming, and costly to manually label large quantities of new product profiles. In this paper, we propose a novel method to efficiently and effectively extract unseen attribute values from new products in the absence of labeled data (zero-shot setting). We propose HyperPAVE, a multi-label zero-shot attribute value extraction model that leverages inductive inference in heterogeneous hypergraphs. In particular, our proposed technique constructs heterogeneous hypergraphs to capture complex higher-order relations (i.e. user behavior information) to learn more accurate feature representations for graph nodes. Furthermore, our proposed HyperPAVE model uses an inductive link prediction mechanism to infer future connections between unseen nodes. This enables HyperPAVE to identify new attribute values without the need for labeled training data. We conduct extensive experiments with ablation studies on different categories of the MAVE dataset. The results demonstrate that our proposed HyperPAVE model significantly outperforms existing classification-based, generation-based large language models for attribute value extraction in the zero-shot setting.
Zero-shot image classification, which aims to predict unseen classes whose samples have never appeared during the training phase, is crucial in the Web domain because many new web images appear on various websites. Attributes, as annotations for class-level characteristics, are widely used semantic information for this task. However, most current methods often fail to capture discriminative image features between similar images from different classes, leading to unsatisfactory zero-shot image classification results. This is because they solely focus on limited visual-attribute feature alignment. Therefore, we propose a Zero-Shot image Classification with Logic adapter and Rule prompt method called ZSCLR, which utilizes logic adapter and rule prompts to encourage the model to capture discriminative image features and achieve reasoning. Specifically, ZSCLR consists of a visual perception module and a logic adapter. The visual perception module extracts image features from training data. At the same time, the logic adapter utilizes the Markov logic network to encode the extracted image features and rule prompts for refining the discriminative image features. Due to predicates of rule prompts representing symbolic discriminative features, the proposed model can focus more on these discriminative features and achieve more precise image classification. Additionally, the logic adapter enables the model to adapt from recognizing images in seen classes to those in unseen classes through the reasoning of the Markov logic networks. We implement experiments on three standard zero-shot image classification benchmarks, and ZSCLR achieves competitive performance. Furthermore, ZSCLR can provide explanations for its predictions through rule prompts.
Can we assess a priori how well a knowledge graph embedding will perform on a specific downstream task and in a specific part of the knowledge graph? Knowledge graph embeddings (KGEs) represent entities (e.g., ''da Vinci,'' ''Mona Lisa'') and relationships (e.g., ''painted'') of a knowledge graph (KG) as vectors. KGEs are generated by optimizing an embedding score, which assesses whether a triple (e.g., ''da Vinci,'' "painted,'' ''Mona Lisa'') exists in the graph. KGEs have been proven effective in a variety of web-related downstream tasks, including, for instance, predicting relationship(s) among entities. However, the problem of anticipating the performance of a given KGE in a certain downstream task and locally to a specific individual triple, has not been tackled so far. In this paper, we fill this gap withReliK, a Reli ability measure for K GEs. ReliK relies solely on KGE embedding scores, is task- and KGE-agnostic, and requires no further KGE training. As such, it is particularly appealing for semantic web applications which call for testing multiple KGE methods on various parts of the KG and on each individual downstream task. Through extensive experiments, we attest thatReliK correlates well with both common downstream tasks, such as tail/relation prediction and triple classification, as well as advanced downstream tasks, such as rule mining and question answering, while preserving locality.
Over the last few years, the adoption of encryption in network traffic has been constantly increasing. The percentage of encrypted communications worldwide is estimated to exceed 90%. Although network encryption protocols mainly aim to secure and protect users' online activities and communications, they have been exploited by malicious entities that hide their presence in the network. It was estimated that in 2022, more than 85% of the malware used encrypted communication channels. In this work, we examine state-of-the-art fingerprinting techniques and extend a machine learning pipeline for effective and practical server classification. Specifically, we actively contact servers to initiate communication over the TLS protocol and through exhaustive requests, we extract communication metadata. We investigate which features favor an effective classification, following state-of-the-art approaches. Our extended pipeline can indicate whether a server is malicious or not with 91% precision and 95% recall, while it can specify the botnet family with 99% precision and 99% recall.
Pre-trained graph models (PGMs) aim to capture transferable inherent structural properties and apply them to different downstream tasks. Similar to pre-trained language models, PGMs also inherit biases from human society, resulting in discriminatory behavior in downstream applications. The debiasing process of existing fair methods is generally coupled with parameter optimization of GNNs. However, different downstream tasks may be associated with different sensitive attributes in reality, directly employing existing methods to improve the fairness of PGMs is inflexible and inefficient. Moreover, most of them lack a theoretical guarantee, i.e., provable lower bounds on the fairness of model predictions, which directly provides assurance in a practical scenario. To overcome these limitations, we propose a novel adapter-tuning framework that endows pre-trained Graph models with Provable fAiRness (called GraphPAR). GraphPAR freezes the parameters of PGMs and trains a parameter-efficient adapter to flexibly improve the fairness of PGMs in downstream tasks. Specifically, we design a sensitive semantic augmenter on node representations, to extend the node representations with different sensitive attribute semantics for each node. The extended representations will be used to further train an adapter, to prevent the propagation of sensitive attribute semantics from PGMs to task predictions. Furthermore, with GraphPAR, we quantify whether the fairness of each node is provable, i.e., predictions are always fair within a certain range of sensitive attribute semantics. Experimental evaluations on real-world datasets demonstrate that GraphPAR achieves state-of-the-art prediction performance and fairness on node classification task. Furthermore, based on our GraphPAR, around 90% nodes have provable fairness.
HetGPT: Harnessing the Power of Prompt Tuning in Pre-Trained Heterogeneous Graph Neural Networks
PDF ↗Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification and social recommendation. The prevailing ''pre-train, fine-tune'' paradigm has been widely adopted in graph machine learning tasks, particularly in scenarios with limited labeled nodes. However, this approach often exhibits a misalignment between the training objectives of pretext tasks and those of downstream tasks. This gap can result in the ''negative transfer'' problem, wherein the knowledge gained from pre-training adversely affects performance in the downstream tasks. The surge in prompt-based learning within Natural Language Processing (NLP) suggests the potential of adapting a ''pre-train, prompt'' paradigm to graphs as an alternative. However, existing graph prompting techniques are tailored to homogeneous graphs, neglecting the inherent heterogeneity of Web graphs. To bridge this gap, we propose HetGPT, a general post-training prompting framework to improve the predictive performance of pre-trained heterogeneous graph neural networks (HGNNs). The key is the design of a novel prompting function that integrates a virtual class prompt and a heterogeneous feature prompt, with the aim to reformulate downstream tasks to mirror pretext tasks. Moreover, HetGPT introduces a multi-view neighborhood aggregation mechanism, capturing the complex neighborhood structure in heterogeneous graphs. Extensive experiments on three benchmark datasets demonstrate HetGPT's capability to enhance the performance of state-of-the-art HGNNs on semi-supervised node classification.
Large language models (LLMs) like ChatGPT, exhibit powerful zero-shot and instruction-following capabilities, have catalyzed a revolutionary transformation across diverse fields, especially for open-ended tasks. While the idea is less explored in the graph domain, despite the availability of numerous powerful graph models (GMs), they are restricted to tasks in a pre-defined form. Although several methods applying LLMs to graphs have been proposed, they fail to simultaneously handle the pre-defined and open-ended tasks, with LLM as a node feature enhancer or as a standalone predictor. To break this dilemma, we propose to bridge the pretrained GM and LLM by a Translator, named GraphTranslator, aiming to leverage GM to handle the pre-defined tasks effectively and utilize the extended interface of LLMs to offer various open-ended tasks for GM. To train such Translator, we propose a Producer capable of constructing the graph-text alignment data along node information, neighbor information and model information. By translating node representation into tokens, GraphTranslator empowers an LLM to make predictions based on language instructions, providing a unified perspective for both pre-defined and open-ended tasks. Extensive results demonstrate the effectiveness of our proposed GraphTranslator on zero-shot node classification. The graph question answering experiments reveal our GraphTranslator potential across a broad spectrum of open-ended tasks through language instructions. Our code is available at: https://github.com/alibaba/GraphTranslator
Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly focus on local interpretation to reveal the discriminative pattern for each individual instance, which however cannot directly reflect the high-level model behavior across instances. To gain global insights, we aim to answer an important question that is not yet well studied: how to provide a global interpretation for the graph learning procedure? We formulate this problem as globally interpretable graph learning, which targets on distilling high-level and human-intelligible patterns that dominate the learning procedure, such that training on this pattern can recover a similar model. As a start, we propose a novel model fidelity metric, tailored for evaluating the fidelity of the resulting model trained on interpretations. Our preliminary analysis shows that interpretative patterns generated by existing global methods fail to recover the model training procedure. Thus, we further propose our solution, Graph Distribution Matching (GDM), which synthesizes interpretive graphs by matching the distribution of the original and interpretive graphs in the GNN's feature space as its training proceeds, thus capturing the most informative patterns the model learns during training. Extensive experiments on graph classification datasets demonstrate multiple advantages of the proposed method, including high model fidelity, predictive accuracy and time efficiency, as well as the ability to reveal class-relevant structure.
In this paper, we first define information loss that occurs in the hypergraph expansion and then propose a novel framework, named MILEAGE, to evaluate hypergraph expansion methods by measuring their degree of information loss. MILEAGE employs the following four steps: (1) expanding a hypergraph; (2) performing the unsupervised representation learning on the expanded graph; (3) reconstructing a hypergraph based on vector representations obtained; and (4) measuring MILEAGE-score (i.e., mileage) by comparing the reconstructed and the original hypergraphs. To demonstrate the usefulness of MILEAGE, we conduct experiments via downstream tasks on three levels (i.e., node, hyperedge, and hypergraph): node classification, hyperedge prediction, and hypergraph classification on eight real-world hypergraph datasets. Through the extensive experiments, we observe that information loss through hypergraph expansion has a negative impact on downstream tasks and MILEAGE can effectively evaluate hypergraph expansion methods through the information loss and recommend a new method that resolves the problems of existing ones.
Graph Neural Networks (GNNs) have demonstrated significant success in learning from graph-structured data across various domains. Despite their great successful, one critical challenge is often overlooked by existing works, i.e., the learning of message propagation that can generalize effectively to underrepresented graph regions. These minority regions often exhibit irregular homophily/heterophily patterns and diverse neighborhood class distributions, resulting in ambiguity. In this work, we investigate the ambiguity problem within GNNs, its impact on representation learning, and the development of richer supervision signals to fight against this problem. We conduct a fine-grained evaluation of GNN, analyzing the existence of ambiguity in different graph regions and its relation with node positions. To disambiguate node embeddings, we propose a novel method, DisamGCL which exploits additional optimization guidance to enhance representation learning, particularly for nodes in ambiguous regions. DisamGCL identifies ambiguous nodes based on temporal inconsistency of predictions and introduces a disambiguation regularization by employing contrastive learning in a topology-aware manner. DisamGCL promotes discriminativity of node representations and can alleviating semantic mixing caused by message propagation, effectively addressing the ambiguity problem. Empirical results validate the efficiency of DisamGCL and highlight its potential to improve GNN performance in underrepresented graph regions.
Graph Neural Networks (GNNs) can learn representative graph-level features to achieve efficient graph classification. But GNNs usually assume an environment where both class and structure distribution are balanced. Although previous works have considered the graph classification problem under the scenario of class imbalance or structure imbalance, they habitually ignored the obvious fact that class imbalance and structural imbalance are often intertwined in the real world. In this paper, we propose a carefully designed structure-driven learning framework called ImbGNN to address the potential intertwined class imbalance and structural imbalance in graph classification. Specifically, we find that feature-oriented augmentation (e.g., feature masking) and structure-oriented augmentation (e.g., edge perturbation) will have differential impacts when applied to different graphs. Therefore, we design optional augmentation based on the average degree distribution to alleviate structural imbalance. Furthermore, based on the imbalance of graph size distribution, we utilize a similarity-friendly graph random walk to extract a core subgraph to improve the accuracy of graph kernel similarity calculation, and then construct a more reasonable kernel-based graph of graphs, thereby alleviating the class imbalance and size imbalance. Extensive experiments on multiple benchmark datasets demonstrate that our proposed ImbGNN framework outperforms previous baselines on imbalanced graph classification tasks. The code of ImbGNN is available in~https://github.com/Xiaovy/ImbGNN.
Recently, large language models (LLMs) have demonstrated superior capabilities in understanding and zero-shot learning on textual data, promising significant advances for many text-related domains. In the graph domain, various real-world scenarios also involve textual data, where tasks and node features can be described by text. These text-attributed graphs (TAGs) have broad applications in social media, recommendation systems, etc. Thus, this paper explores how to utilize LLMs to model TAGs. Previous methods for TAG modeling are based on million-scale LMs. When scaled up to billion-scale LLMs, they face huge challenges in computational costs. Additionally, they also ignore the zero-shot inference capabilities of LLMs. Therefore, we propose GraphAdapter, which uses a graph neural network (GNN) as an efficient adapter in collaboration with LLMs to tackle TAGs. In terms of efficiency, the GNN adapter introduces only a few trainable parameters and can be trained with low computation costs. The entire framework is trained using auto-regression on node text (next token prediction). Once trained, GraphAdapter can be seamlessly fine-tuned with task-specific prompts for various downstream tasks. Through extensive experiments across multiple real-world TAGs, GraphAdapter based on Llama 2 gains an average improvement of approximately 5% in terms of node classification. Furthermore, GraphAdapter can also adapt to other language models, including RoBERTa, GPT-2. The promising results demonstrate that GNNs can serve as effective adapters for LLMs in TAG modeling.
Link prediction is an important learning task for graph-structured data, and has become increasingly popular due to its wide application areas. Graph Neural Network (GNN)-based approaches including Variational Graph Autoencoder (VGAE) have achieved promising performance on link prediction outperforming conventional models which use hand-crafted features. VGAE learns latent node representations and predicts links based on the similarities between nodes. While the inner product based decoder effectively utilizes the node representations for link prediction, it exhibits sub-optimal performance due to the intrinsic limitation of the inner product. We found that the the cosine similarity and norm simultaneously try to explain the link probability, which hinders the gradient flow during training. We also point out the message passing scheme is unexpectedly dominated by the nodes with large norm values. In this paper, we propose a stochastic VGAE-based method that can effectively decouple the norm and angle in the embeddings. Specifically, we relate the cosine similarity and norm to two fundamental principles in graph: homophily and node popularity respectively. Our learning scheme is based on a hard expectation maximization learning method; we infer which of the two has been exerted for link formation, and subsequently optimize based on this guess. Through extensive experiments on real-world datasets, we demonstrate our model outperforms the existing state-of-the-art methods on link prediction and achieves comparable performances on other downstream tasks such as node classification and clustering. Our code is at https://github.com/yoonsikcho/d-vgae.
When learning graph neural networks (GNNs) in node-level prediction tasks, most existing loss functions are applied for each node independently, even if node embeddings and their labels are non-i.i.d. because of their graph structures. To eliminate such inconsistency, in this study we propose a novel Quasi-Wasserstein (QW) loss with the help of the optimal transport defined on graphs, leading to new learning and prediction paradigms of GNNs. In particular, we design a "Quasi-Wasserstein'' distance between the observed multi-dimensional node labels and their estimations, optimizing the label transport defined on graph edges. The estimations are parameterized by a GNN in which the optimal label transport may determine the graph edge weights optionally. By reformulating the strict constraint of the label transport to a Bregman divergence-based regularizer, we obtain the proposed Quasi-Wasserstein loss associated with two efficient solvers learning the GNN together with optimal label transport. When predicting node labels, our model combines the output of the GNN with the residual component provided by the optimal label transport, leading to a new transductive prediction paradigm. Experiments show that the proposed QW loss applies to various GNNs and helps to improve their performance in node-level classification and regression tasks. The code of this work can be found at https://github.com/SDS-Lab/QW_Loss.
Cross-Space Adaptive Filter: Integrating Graph Topology and Node Attributes for Alleviating the Over-smoothing Problem
PDF ↗The vanilla Graph Convolutional Network (GCN) uses a low-pass filter to extract low-frequency signals from graph topology, which may lead to the over-smoothing problem when GCN goes deep. To this end, various methods have been proposed to create an adaptive filter by incorporating an extra filter (e.g., a high-pass filter) extracted from the graph topology. However, these methods heavily rely on topological information and ignore the node attribute space, which severely sacrifices the expressive power of the deep GCNs, especially when dealing with disassortative graphs. In this paper, we propose a cross-space adaptive filter, called CSF, to produce the adaptive-frequency information extracted from both the topology and attribute spaces. Specifically, we first derive a tailored attribute-based high-pass filter that can be interpreted theoretically as a minimizer for semi-supervised kernel ridge regression. Then, we cast the topology-based low-pass filter as a Mercer's kernel within the context of GCNs. This serves as a foundation for combining it with the attribute-based filter to capture the adaptive-frequency information. Finally, we derive the cross-space filter via an effective multiple-kernel learning strategy, which unifies the attribute-based high-pass filter and the topology-based low-pass filter. This helps to address the over-smoothing problem while maintaining effectiveness. Extensive experiments demonstrate that CSF not only successfully alleviates the over-smoothing problem but also promotes the effectiveness of the node classification task. Our code is available at https://github.com/huangzichun/Cross-Space-Adaptive-Filter.
Recently, how the model performance scales with the training sample size has been extensively studied for large models on vision and language related domains. Nevertheless, the ubiquitous node classification tasks on web-scale graphs were ignored, where the traits of these tasks, such as non-IIDness and transductive setting, are likely to cause different scaling laws and motivate novel techniques to beat the law. Therefore, we first explore the neural scaling law for node classification tasks on three large-scale graphs. Then, we benchmark several state-of-the-art data pruning methods on these tasks, not only validating the possibility of improving the original unsatisfactory power law but also gaining insights into a hard-and-representative principle on picking an effective subset of training nodes. Moreover, we leverage the transductive setting to propose a novel data pruning method, which instantiates our principle in a test set-targeted manner. Our method consistently outperforms related methods on all three datasets. Meanwhile, we utilize a PAC-Bayesian framework to analyze our method, extending prior results to account for both hardness and representativeness. In addition to a promising way to ease GNN training on web-scale graphs, our study offers knowledge of the relationship between training nodes and GNN generalization.
Graph neural networks (GNNs) have gained popularity in modeling various complex networks, e.g., social network and webpage network. Despite the promising accuracy, the confidences of GNNs are shown to be miscalibrated, indicating limited awareness of prediction uncertainty and harming the reliability of model decisions. Existing calibration methods primarily focus on improving GNN models, e.g., adding regularization during training or introducing temperature scaling after training. In this paper, we argue that the miscalibration of GNNs may stem from the graph data and can be alleviated through topology modification. To support this motivation, we conduct data observations by examining the impacts ofdecisive andhomophilic edges on calibration performance, where decisive edges play a critical role in GNN predictions and homophilic edges connect nodes of the same class. By assigning larger weights to these edges in the adjacency matrix, we observe an improvement in calibration performance without sacrificing classification accuracy. This suggests the potential of a data-centric approach for calibrating GNNs. Motivated by our observations, we propose Data-centric Graph Calibration (DCGC), which uses two edge weighting modules to adjust the input graph for GNN calibration. The first module learns the weights of decisive edges by parameterizing the adjacency matrix and enabling backpropagation of the prediction loss to edge weights. This emphasizes critical edges that fit the prediction needs. The second module computes weights for homophilic edges based on predicted label distributions, assigning larger weights to edges with stronger homophily. These modifications operate at the data level and can be easily integrated with temperature scaling-based methods for better calibration. Experimental results on 8 benchmark datasets demonstrate that DCGC achieves state-of-the-art calibration performance, with an average relative improvement of 36.4% in ECE, while maintaining or even slightly improving classification accuracy. Ablation studies and hyper-parameter analysis further validate the effectiveness and robustness of our proposed method DCGC. Code and data are available at https://github.com/BUPT-GAMMA/DCGC.
Recent works have introduced GNN-to-MLP knowledge distillation (KD) frameworks to combine both GNN's superior performance and MLP's fast inference speed. However, existing KD frameworks are primarily designed for node classification within single graphs, leaving their applicability to graph classification largely unexplored. Two main challenges arise when extending KD for node classification to graph classification: (1) The inherent sparsity of learning signals due to soft labels being generated at the graph level; (2) The limited expressiveness of student MLPs, especially in datasets with limited input feature spaces. To overcome these challenges, we introduce MuGSI, a novel KD framework that employs Multi-granularity Structural Information for graph classification. Specifically, we propose multi-granularity distillation loss in MuGSI to tackle the first challenge. This loss function is composed of three distinct components: graph-level distillation, subgraph-level distillation, and node-level distillation. Each component targets a specific granularity of the graph structure, ensuring a comprehensive transfer of structural knowledge from the teacher model to the student model. To tackle the second challenge, MuGSI proposes to incorporate a node feature augmentation component, thereby enhancing the expressiveness of the student MLPs and making them more capable learners. We perform extensive experiments across a variety of datasets and different teacher/student model architectures. The experiment results demonstrate the effectiveness, efficiency, and robustness of MuGSI. Codes are publicly available at: https://github.com/tianyao-aka/MuGSI.
Graph neural networks (GNNs) have achieved remarkable performance on graph-structured data. However, GNNs may inherit prejudice from the training data and make discriminatory predictions based on sensitive attributes, such as gender and race. Recently, there has been an increasing interest in ensuring fairness on GNNs, but all of them are under the assumption that the training and testing data are under the same distribution, i.e., training data and testing data are from the same graph. Will graph fairness performance decrease under distribution shifts? How does distribution shifts affect graph fairness learning? All these open questions are largely unexplored from a theoretical perspective. To answer these questions, we first theoretically identify the factors that determine bias on a graph. Subsequently, we explore the factors influencing fairness on testing graphs, with a noteworthy factor being the representation distances of certain groups between the training and testing graph. Motivated by our theoretical analysis, we propose our framework FatraGNN. Specifically, to guarantee fairness performance on unknown testing graphs, we propose a graph generator to produce numerous graphs with significant bias and under different distributions. Then we minimize the representation distances for each certain group between the training graph and generated graphs. This empowers our model to achieve high classification and fairness performance even on generated graphs with significant bias, thereby effectively handling unknown testing graphs. Experiments on real-world and semi-synthetic datasets demonstrate the effectiveness of our model in terms of both accuracy and fairness.