Shirui Pan

Di Jin, Luzhi Wang, Yizhen Zheng et al. · mit

Graph similarity learning refers to calculating the similarity score between two graphs, which is required in many realistic applications, such as visual tracking, graph classification, and collaborative filtering. As most of the existing graph neural networks yield effective graph representations of a single graph, little effort has been made for jointly learning two graph representations and calculating their similarity score. In addition, existing unsupervised graph similarity learning methods are mainly clustering-based, which ignores the valuable information embodied in graph pairs. To this end, we propose a contrastive graph matching network (CGMN) for self-supervised graph similarity learning in order to calculate the similarity between any two input graph objects. Specifically, we generate two augmented views for each graph in a pair respectively. Then, we employ two strategies, namely cross-view interaction and cross-graph interaction, for effective node representation learning. The former is resorted to strengthen the consistency of node representations in two views. The latter is utilized to identify node differences between different graphs. Finally, we transform node representations into graph-level representations via pooling operations for graph similarity computation. We have evaluated CGMN on eight real-world datasets, and the experiment results show that the proposed new approach is superior to the state-of-the-art methods in graph similarity learning downstream tasks.

Yizhen Zheng, Yu Zheng, Xiaofei Zhou et al.

Graph contrastive learning (GCL) has recently emerged as an effective learning paradigm to alleviate the reliance on labelling information for graph representation learning. The core of GCL is to maximise the mutual information between the representation of a node and its contextual representation (i.e., the corresponding instance with similar semantic information) summarised from the contextual scope (e.g., the whole graph or 1-hop neighbourhood). This scheme distils valuable self-supervision signals for GCL training. However, existing GCL methods still suffer from limitations, such as the incapacity or inconvenience in choosing a suitable contextual scope for different datasets and building biased contrastiveness. To address aforementioned problems, we present a simple self-supervised learning method termed Unifying Graph Contrastive Learning with Flexible Contextual Scopes (UGCL for short). Our algorithm builds flexible contextual representations with tunable contextual scopes by controlling the power of an adjacency matrix. Additionally, our method ensures contrastiveness is built within connected components to reduce the bias of contextual representations. Based on representations from both local and contextual scopes, UGCL optimises a very simple contrastive loss function for graph representation learning. Essentially, the architecture of UGCL can be considered as a general framework to unify existing GCL methods. We have conducted intensive experiments and achieved new state-of-the-art performance in six out of eight benchmark datasets compared with self-supervised graph representation learning baselines. Our code has been open-sourced.

Linhao Luo, Yuan-Fang Li, Gholamreza Haffari et al.

Knowledge graphs (KGs), as a structured form of knowledge representation, have been widely applied in the real world. Recently, few-shot knowledge graph completion (FKGC), which aims to predict missing facts for unseen relations with few-shot associated facts, has attracted increasing attention from practitioners and researchers. However, existing FKGC methods are based on metric learning or meta-learning, which often suffer from the out-of-distribution and overfitting problems. Meanwhile, they are incompetent at estimating uncertainties in predictions, which is critically important as model predictions could be very unreliable in few-shot settings. Furthermore, most of them cannot handle complex relations and ignore path information in KGs, which largely limits their performance. In this paper, we propose a normalizing flow-based neural process for few-shot knowledge graph completion (NP-FKGC). Specifically, we unify normalizing flows and neural processes to model a complex distribution of KG completion functions. This offers a novel way to predict facts for few-shot relations while estimating the uncertainty. Then, we propose a stochastic ManifoldE decoder to incorporate the neural process and handle complex relations in few-shot settings. To further improve performance, we introduce an attentive relation path-based graph neural network to capture path information in KGs. Extensive experiments on three public datasets demonstrate that our method significantly outperforms the existing FKGC methods and achieves state-of-the-art performance. Code is available at https://github.com/RManLuo/NP-FKGC.git.

Shirui Pan, Linhao Luo, Yufei Wang et al.

Large language models (LLMs), such as ChatGPT and GPT4, are making new waves in the field of natural language processing and artificial intelligence, due to their emergent ability and generalizability. However, LLMs are black-box models, which often fall short of capturing and accessing factual knowledge. In contrast, Knowledge Graphs (KGs), Wikipedia and Huapu for example, are structured knowledge models that explicitly store rich factual knowledge. KGs can enhance LLMs by providing external knowledge for inference and interpretability. Meanwhile, KGs are difficult to construct and evolving by nature, which challenges the existing methods in KGs to generate new facts and represent unseen knowledge. Therefore, it is complementary to unify LLMs and KGs together and simultaneously leverage their advantages. In this article, we present a forward-looking roadmap for the unification of LLMs and KGs. Our roadmap consists of three general frameworks, namely, 1) KG-enhanced LLMs, which incorporate KGs during the pre-training and inference phases of LLMs, or for the purpose of enhancing understanding of the knowledge learned by LLMs; 2) LLM-augmented KGs, that leverage LLMs for different KG tasks such as embedding, completion, construction, graph-to-text generation, and question answering; and 3) Synergized LLMs + KGs, in which LLMs and KGs play equal roles and work in a mutually beneficial way to enhance both LLMs and KGs for bidirectional reasoning driven by both data and knowledge. We review and summarize existing efforts within these three frameworks in our roadmap and pinpoint their future research directions.

Di Jin, Luzhi Wang, He Zhang et al. · mit

As information filtering services, recommender systems have extremely enriched our daily life by providing personalized suggestions and facilitating people in decision-making, which makes them vital and indispensable to human society in the information era. However, as people become more dependent on them, recent studies show that recommender systems potentially own unintentional impacts on society and individuals because of their unfairness (e.g., gender discrimination in job recommendations). To develop trustworthy services, it is crucial to devise fairness-aware recommender systems that can mitigate these bias issues. In this survey, we summarise existing methodologies and practices of fairness in recommender systems. Firstly, we present concepts of fairness in different recommendation scenarios, comprehensively categorize current advances, and introduce typical methods to promote fairness in different stages of recommender systems. Next, after introducing datasets and evaluation metrics applied to assess the fairness of recommender systems, we will delve into the significant influence that fairness-aware recommender systems exert on real-world industrial applications. Subsequently, we highlight the connection between fairness and other principles of trustworthy recommender systems, aiming to consider trustworthiness principles holistically while advocating for fairness. Finally, we summarize this review, spotlighting promising opportunities in comprehending concepts, frameworks, the balance between accuracy and fairness, and the ties with trustworthiness, with the ultimate goal of fostering the development of fairness-aware recommender systems.

Zahra Zamanzadeh Darban, Geoffrey I. Webb, Shirui Pan et al.

Time series anomaly detection has applications in a wide range of research fields and applications, including manufacturing and healthcare. The presence of anomalies can indicate novel or unexpected events, such as production faults, system defects, or heart fluttering, and is therefore of particular interest. The large size and complex patterns of time series have led researchers to develop specialised deep learning models for detecting anomalous patterns. This survey focuses on providing structured and comprehensive state-of-the-art time series anomaly detection models through the use of deep learning. It providing a taxonomy based on the factors that divide anomaly detection models into different categories. Aside from describing the basic anomaly detection technique for each category, the advantages and limitations are also discussed. Furthermore, this study includes examples of deep anomaly detection in time series across various application domains in recent years. It finally summarises open issues in research and challenges faced while adopting deep anomaly detection models.

Ming Jin, Huan Yee Koh, Qingsong Wen et al.

Time series are the primary data type used to record dynamic system measurements and generated in great volume by both physical sensors and online processes (virtual sensors). Time series analytics is therefore crucial to unlocking the wealth of information implicit in available data. With the recent advancements in graph neural networks (GNNs), there has been a surge in GNN-based approaches for time series analysis. These approaches can explicitly model inter-temporal and inter-variable relationships, which traditional and other deep neural network-based methods struggle to do. In this survey, we provide a comprehensive review of graph neural networks for time series analysis (GNN4TS), encompassing four fundamental dimensions: forecasting, classification, anomaly detection, and imputation. Our aim is to guide designers and practitioners to understand, build applications, and advance research of GNN4TS. At first, we provide a comprehensive task-oriented taxonomy of GNN4TS. Then, we present and discuss representative research works and introduce mainstream applications of GNN4TS. A comprehensive discussion of potential future research directions completes the survey. This survey, for the first time, brings together a vast array of knowledge on GNN-based time series research, highlighting foundations, practical applications, and opportunities of graph neural networks for time series analysis.

Xiaocheng Yang, Mingyu Yan, Shirui Pan et al.

Heterogeneous graph neural networks (HGNNs) have powerful capability to embed rich structural and semantic information of a heterogeneous graph into node representations. Existing HGNNs inherit many mechanisms from graph neural networks (GNNs) over homogeneous graphs, especially the attention mechanism and the multi-layer structure. These mechanisms bring excessive complexity, but seldom work studies whether they are really effective on heterogeneous graphs. This paper conducts an in-depth and detailed study of these mechanisms and proposes Simple and Efficient Heterogeneous Graph Neural Network (SeHGNN). To easily capture structural information, SeHGNN pre-computes the neighbor aggregation using a light-weight mean aggregator, which reduces complexity by removing overused neighbor attention and avoiding repeated neighbor aggregation in every training epoch. To better utilize semantic information, SeHGNN adopts the single-layer structure with long metapaths to extend the receptive field, as well as a transformer-based semantic fusion module to fuse features from different metapaths. As a result, SeHGNN exhibits the characteristics of simple network structure, high prediction accuracy, and fast training speed. Extensive experiments on five real-world heterogeneous graphs demonstrate the superiority of SeHGNN over the state-of-the-arts on both accuracy and training speed.

Kexin Zhang, Qingsong Wen, Chaoli Zhang et al.

Self-supervised learning (SSL) has recently achieved impressive performance on various time series tasks. The most prominent advantage of SSL is that it reduces the dependence on labeled data. Based on the pre-training and fine-tuning strategy, even a small amount of labeled data can achieve high performance. Compared with many published self-supervised surveys on computer vision and natural language processing, a comprehensive survey for time series SSL is still missing. To fill this gap, we review current state-of-the-art SSL methods for time series data in this article. To this end, we first comprehensively review existing surveys related to SSL and time series, and then provide a new taxonomy of existing time series SSL methods by summarizing them from three perspectives: generative-based, contrastive-based, and adversarial-based. These methods are further divided into ten subcategories with detailed reviews and discussions about their key intuitions, main frameworks, advantages and disadvantages. To facilitate the experiments and validation of time series SSL methods, we also summarize datasets commonly used in time series forecasting, classification, anomaly detection, and clustering tasks. Finally, we present the future directions of SSL for time series analysis.

Linhao Luo, Yuan-Fang Li, Gholamreza Haffari et al.

Large language models (LLMs) have demonstrated impressive reasoning abilities in complex tasks. However, they lack up-to-date knowledge and experience hallucinations during reasoning, which can lead to incorrect reasoning processes and diminish their performance and trustworthiness. Knowledge graphs (KGs), which capture vast amounts of facts in a structured format, offer a reliable source of knowledge for reasoning. Nevertheless, existing KG-based LLM reasoning methods only treat KGs as factual knowledge bases and overlook the importance of their structural information for reasoning. In this paper, we propose a novel method called reasoning on graphs (RoG) that synergizes LLMs with KGs to enable faithful and interpretable reasoning. Specifically, we present a planning-retrieval-reasoning framework, where RoG first generates relation paths grounded by KGs as faithful plans. These plans are then used to retrieve valid reasoning paths from the KGs for LLMs to conduct faithful reasoning. Furthermore, RoG not only distills knowledge from KGs to improve the reasoning ability of LLMs through training but also allows seamless integration with any arbitrary LLMs during inference. Extensive experiments on two benchmark KGQA datasets demonstrate that RoG achieves state-of-the-art performance on KG reasoning tasks and generates faithful and interpretable reasoning results.

He Zhang, Bang Wu, Xingliang Yuan et al.

Graph neural networks (GNNs) have emerged as a series of competent graph learning methods for diverse real-world scenarios, ranging from daily applications like recommendation systems and question answering to cutting-edge technologies such as drug discovery in life sciences and n-body simulation in astrophysics. However, task performance is not the only requirement for GNNs. Performance-oriented GNNs have exhibited potential adverse effects like vulnerability to adversarial attacks, unexplainable discrimination against disadvantaged groups, or excessive resource consumption in edge computing environments. To avoid these unintentional harms, it is necessary to build competent GNNs characterised by trustworthiness. To this end, we propose a comprehensive roadmap to build trustworthy GNNs from the view of the various computing technologies involved. In this survey, we introduce basic concepts and comprehensively summarise existing efforts for trustworthy GNNs from six aspects, including robustness, explainability, privacy, fairness, accountability, and environmental well-being. Additionally, we highlight the intricate cross-aspect relations between the above six aspects of trustworthy GNNs. Finally, we present a thorough overview of trending directions for facilitating the research and industrialisation of trustworthy GNNs.

Yizhen Zheng, Shirui Pan, Vincent Cs Lee et al.

Graph contrastive learning (GCL) alleviates the heavy reliance on label information for graph representation learning (GRL) via self-supervised learning schemes. The core idea is to learn by maximising mutual information for similar instances, which requires similarity computation between two node instances. However, GCL is inefficient in both time and memory consumption. In addition, GCL normally requires a large number of training epochs to be well-trained on large-scale datasets. Inspired by an observation of a technical defect (i.e., inappropriate usage of Sigmoid function) commonly used in two representative GCL works, DGI and MVGRL, we revisit GCL and introduce a new learning paradigm for self-supervised graph representation learning, namely, Group Discrimination (GD), and propose a novel GD-based method called Graph Group Discrimination (GGD). Instead of similarity computation, GGD directly discriminates two groups of node samples with a very simple binary cross-entropy loss. In addition, GGD requires much fewer training epochs to obtain competitive performance compared with GCL methods on large-scale datasets. These two advantages endow GGD with very efficient property. Extensive experiments show that GGD outperforms state-of-the-art self-supervised methods on eight datasets. In particular, GGD can be trained in 0.18 seconds (6.44 seconds including data preprocessing) on ogbn-arxiv, which is orders of magnitude (10,000+) faster than GCL baselines while consuming much less memory. Trained with 9 hours on ogbn-papers100M with billion edges, GGD outperforms its GCL counterparts in both accuracy and efficiency.

Zahra Zamanzadeh Darban, Geoffrey I. Webb, Shirui Pan et al.

One main challenge in time series anomaly detection (TSAD) is the lack of labelled data in many real-life scenarios. Most of the existing anomaly detection methods focus on learning the normal behaviour of unlabelled time series in an unsupervised manner. The normal boundary is often defined tightly, resulting in slight deviations being classified as anomalies, consequently leading to a high false positive rate and a limited ability to generalise normal patterns. To address this, we introduce a novel end-to-end self-supervised ContrAstive Representation Learning approach for time series Anomaly detection (CARLA). While existing contrastive learning methods assume that augmented time series windows are positive samples and temporally distant windows are negative samples, we argue that these assumptions are limited as augmentation of time series can transform them to negative samples, and a temporally distant window can represent a positive sample. Our contrastive approach leverages existing generic knowledge about time series anomalies and injects various types of anomalies as negative samples. Therefore, CARLA not only learns normal behaviour but also learns deviations indicating anomalies. It creates similar representations for temporally closed windows and distinct ones for anomalies. Additionally, it leverages the information about representations' neighbours through a self-supervised approach to classify windows based on their nearest/furthest neighbours to further enhance the performance of anomaly detection. In extensive tests on seven major real-world time series anomaly detection datasets, CARLA shows superior performance over state-of-the-art self-supervised and unsupervised TSAD methods. Our research shows the potential of contrastive representation learning to advance time series anomaly detection.

Yixin Liu, Yizhen Zheng, Daokun Zhang et al.

Unsupervised graph representation learning (UGRL) has drawn increasing research attention and achieved promising results in several graph analytic tasks. Relying on the homophily assumption, existing UGRL methods tend to smooth the learned node representations along all edges, ignoring the existence of heterophilic edges that connect nodes with distinct attributes. As a result, current methods are hard to generalize to heterophilic graphs where dissimilar nodes are widely connected, and also vulnerable to adversarial attacks. To address this issue, we propose a novel unsupervised Graph Representation learning method with Edge hEterophily discriminaTing (GREET) which learns representations by discriminating and leveraging homophilic edges and heterophilic edges. To distinguish two types of edges, we build an edge discriminator that infers edge homophily/heterophily from feature and structure information. We train the edge discriminator in an unsupervised way through minimizing the crafted pivot-anchored ranking loss, with randomly sampled node pairs acting as pivots. Node representations are learned through contrasting the dual-channel encodings obtained from the discriminated homophilic and heterophilic edges. With an effective interplaying scheme, edge discriminating and representation learning can mutually boost each other during the training phase. We conducted extensive experiments on 14 benchmark datasets and multiple learning scenarios to demonstrate the superiority of GREET.

Yixin Liu, Kaize Ding, Huan Liu et al.

Most existing deep learning models are trained based on the closed-world assumption, where the test data is assumed to be drawn i.i.d. from the same distribution as the training data, known as in-distribution (ID). However, when models are deployed in an open-world scenario, test samples can be out-of-distribution (OOD) and therefore should be handled with caution. To detect such OOD samples drawn from unknown distribution, OOD detection has received increasing attention lately. However, current endeavors mostly focus on grid-structured data and its application for graph-structured data remains under-explored. Considering the fact that data labeling on graphs is commonly time-expensive and labor-intensive, in this work we study the problem of unsupervised graph OOD detection, aiming at detecting OOD graphs solely based on unlabeled ID data. To achieve this goal, we develop a new graph contrastive learning framework GOOD-D for detecting OOD graphs without using any ground-truth labels. By performing hierarchical contrastive learning on the augmented graphs generated by our perturbation-free graph data augmentation method, GOOD-D is able to capture the latent ID patterns and accurately detect OOD graphs based on the semantic inconsistency in different granularities (i.e., node-level, graph-level, and group-level). As a pioneering work in unsupervised graph-level OOD detection, we build a comprehensive benchmark to compare our proposed approach with different state-of-the-art methods. The experiment results demonstrate the superiority of our approach over different methods on various datasets.

Razvan-Gabriel Cirstea, Chenjuan Guo, Bin Yang et al.

A variety of real-world applications rely on far future information to make decisions, thus calling for efficient and accurate long sequence multivariate time series forecasting. While recent attention-based forecasting models show strong abilities in capturing long-term dependencies, they still suffer from two key limitations. First, canonical self attention has a quadratic complexity w.r.t. the input time series length, thus falling short in efficiency. Second, different variables' time series often have distinct temporal dynamics, which existing studies fail to capture, as they use the same model parameter space, e.g., projection matrices, for all variables' time series, thus falling short in accuracy. To ensure high efficiency and accuracy, we propose Triformer, a triangular, variable-specific attention. (i) Linear complexity: we introduce a novel patch attention with linear complexity. When stacking multiple layers of the patch attentions, a triangular structure is proposed such that the layer sizes shrink exponentially, thus maintaining linear complexity. (ii) Variable-specific parameters: we propose a light-weight method to enable distinct sets of model parameters for different variables' time series to enhance accuracy without compromising efficiency and memory usage. Strong empirical evidence on four datasets from multiple domains justifies our design choices, and it demonstrates that Triformer outperforms state-of-the-art methods w.r.t. both accuracy and efficiency. This is an extended version of "Triformer: Triangular, Variable-Specific Attentions for Long Sequence Multivariate Time Series Forecasting", to appear in IJCAI 2022 [Cirstea et al., 2022a], including additional experimental results.

Xiao Shen, Shirui Pan, Kup-Sze Choi et al.

Cross-network node classification (CNNC), which aims to classify nodes in a label-deficient target network by transferring the knowledge from a source network with abundant labels, draws increasing attention recently. To address CNNC, we propose a domain-adaptive message passing graph neural network (DM-GNN), which integrates graph neural network (GNN) with conditional adversarial domain adaptation. DM-GNN is capable of learning informative representations for node classification that are also transferrable across networks. Firstly, a GNN encoder is constructed by dual feature extractors to separate ego-embedding learning from neighbor-embedding learning so as to jointly capture commonality and discrimination between connected nodes. Secondly, a label propagation node classifier is proposed to refine each node's label prediction by combining its own prediction and its neighbors' prediction. In addition, a label-aware propagation scheme is devised for the labeled source network to promote intra-class propagation while avoiding inter-class propagation, thus yielding label-discriminative source embeddings. Thirdly, conditional adversarial domain adaptation is performed to take the neighborhood-refined class-label information into account during adversarial domain adaptation, so that the class-conditional distributions across networks can be better matched. Comparisons with eleven state-of-the-art methods demonstrate the effectiveness of the proposed DM-GNN.

Yizhen Zheng, He Zhang, Vincent CS Lee et al.

Real-world graphs generally have only one kind of tendency in their connections. These connections are either homophily-prone or heterophily-prone. While graphs with homophily-prone edges tend to connect nodes with the same class (i.e., intra-class nodes), heterophily-prone edges tend to build relationships between nodes with different classes (i.e., inter-class nodes). Existing GNNs only take the original graph during training. The problem with this approach is that it forgets to take into consideration the ``missing-half" structural information, that is, heterophily-prone topology for homophily-prone graphs and homophily-prone topology for heterophily-prone graphs. In our paper, we introduce Graph cOmplementAry Learning, namely GOAL, which consists of two components: graph complementation and complemented graph convolution. The first component finds the missing-half structural information for a given graph to complement it. The complemented graph has two sets of graphs including both homophily- and heterophily-prone topology. In the latter component, to handle complemented graphs, we design a new graph convolution from the perspective of optimisation. The experiment results show that GOAL consistently outperforms all baselines in eight real-world datasets.

Mingjie Li, Wenjia Cai, Karin Verspoor et al.

Automatic generation of ophthalmic reports using data-driven neural networks has great potential in clinical practice. When writing a report, ophthalmologists make inferences with prior clinical knowledge. This knowledge has been neglected in prior medical report generation methods. To endow models with the capability of incorporating expert knowledge, we propose a Cross-modal clinical Graph Transformer (CGT) for ophthalmic report generation (ORG), in which clinical relation triples are injected into the visual features as prior knowledge to drive the decoding procedure. However, two major common Knowledge Noise (KN) issues may affect models' effectiveness. 1) Existing general biomedical knowledge bases such as the UMLS may not align meaningfully to the specific context and language of the report, limiting their utility for knowledge injection. 2) Incorporating too much knowledge may divert the visual features from their correct meaning. To overcome these limitations, we design an automatic information extraction scheme based on natural language processing to obtain clinical entities and relations directly from in-domain training reports. Given a set of ophthalmic images, our CGT first restores a sub-graph from the clinical graph and injects the restored triples into visual features. Then visible matrix is employed during the encoding procedure to limit the impact of knowledge. Finally, reports are predicted by the encoded cross-modal features via a Transformer decoder. Extensive experiments on the large-scale FFA-IR benchmark demonstrate that the proposed CGT is able to outperform previous benchmark methods and achieve state-of-the-art performances.

Linhao Luo, Reza Haffari, Shirui Pan

Link prediction on dynamic graphs is an important task in graph mining. Existing approaches based on dynamic graph neural networks (DGNNs) typically require a significant amount of historical data (interactions over time), which is not always available in practice. The missing links over time, which is a common phenomenon in graph data, further aggravates the issue and thus creates extremely sparse and dynamic graphs. To address this problem, we propose a novel method based on the neural process, called Graph Sequential Neural ODE Process (GSNOP). Specifically, GSNOP combines the advantage of the neural process and neural ordinary differential equation that models the link prediction on dynamic graphs as a dynamic-changing stochastic process. By defining a distribution over functions, GSNOP introduces the uncertainty into the predictions, making it generalize to more situations instead of overfitting to the sparse data. GSNOP is also agnostic to model structures that can be integrated with any DGNN to consider the chronological and geometrical information for link prediction. Extensive experiments on three dynamic graph datasets show that GSNOP can significantly improve the performance of existing DGNNs and outperform other neural process variants.

Xin Zheng, Miao Zhang, Chunyang Chen et al.

Graph neural architecture search (NAS) has gained popularity in automatically designing powerful graph neural networks (GNNs) with relieving human efforts. However, existing graph NAS methods mainly work under the homophily assumption and overlook another important graph property, i.e., heterophily, which exists widely in various real-world applications. To date, automated heterophilic graph learning with NAS is still a research blank to be filled in. Due to the complexity and variety of heterophilic graphs, the critical challenge of heterophilic graph NAS mainly lies in developing the heterophily-specific search space and strategy. Therefore, in this paper, we propose a novel automated graph neural network on heterophilic graphs, namely Auto-HeG, to automatically build heterophilic GNN models with expressive learning abilities. Specifically, Auto-HeG incorporates heterophily into all stages of automatic heterophilic graph learning, including search space design, supernet training, and architecture selection. Through the diverse message-passing scheme with joint micro-level and macro-level designs, we first build a comprehensive heterophilic GNN search space, enabling Auto-HeG to integrate complex and various heterophily of graphs. With a progressive supernet training strategy, we dynamically shrink the initial search space according to layer-wise variation of heterophily, resulting in a compact and efficient supernet. Taking a heterophily-aware distance criterion as the guidance, we conduct heterophilic architecture selection in the leave-one-out pattern, so that specialized and expressive heterophilic GNN architectures can be derived. Extensive experiments illustrate the superiority of Auto-HeG in developing excellent heterophilic GNNs to human-designed models and graph NAS models.

Jiaheng Wei, Yanjun Zhang, Leo Yu Zhang et al. · tencent-ai

Federated Learning (FL) enables distributed participants (e.g., mobile devices) to train a global model without sharing data directly to a central server. Recent studies have revealed that FL is vulnerable to gradient inversion attack (GIA), which aims to reconstruct the original training samples and poses high risk against the privacy of clients in FL. However, most existing GIAs necessitate control over the server and rely on strong prior knowledge including batch normalization and data distribution information. In this work, we propose Client-side poisoning Gradient Inversion (CGI), which is a novel attack method that can be launched from clients. For the first time, we show the feasibility of a client-side adversary with limited knowledge being able to recover the training samples from the aggregated global model. We take a distinct approach in which the adversary utilizes a malicious model that amplifies the loss of a specific targeted class of interest. When honest clients employ the poisoned global model, the gradients of samples belonging to the targeted class are magnified, making them the dominant factor in the aggregated update. This enables the adversary to effectively reconstruct the private input belonging to other clients using the aggregated update. In addition, our CGI also features its ability to remain stealthy against Byzantine-robust aggregation rules (AGRs). By optimizing malicious updates and blending benign updates with a malicious replacement vector, our method remains undetected by these defense mechanisms. To evaluate the performance of CGI, we conduct experiments on various benchmark datasets, considering representative Byzantine-robust AGRs, and exploring diverse FL settings with different levels of adversary knowledge about the data. Our results demonstrate that CGI consistently and successfully extracts training input in all tested scenarios.

Bo Xiong, Mojtaba Nayyer, Shirui Pan et al.

Link prediction on knowledge graphs (KGs) has been extensively studied on binary relational KGs, wherein each fact is represented by a triple. A significant amount of important knowledge, however, is represented by hyper-relational facts where each fact is composed of a primal triple and a set of qualifiers comprising a key-value pair that allows for expressing more complicated semantics. Although some recent works have proposed to embed hyper-relational KGs, these methods fail to capture essential inference patterns of hyper-relational facts such as qualifier monotonicity, qualifier implication, and qualifier mutual exclusion, limiting their generalization capability. To unlock this, we present \emph{ShrinkE}, a geometric hyper-relational KG embedding method aiming to explicitly model these patterns. ShrinkE models the primal triple as a spatial-functional transformation from the head into a relation-specific box. Each qualifier ``shrinks'' the box to narrow down the possible answer set and, thus, realizes qualifier monotonicity. The spatial relationships between the qualifier boxes allow for modeling core inference patterns of qualifiers such as implication and mutual exclusion. Experimental results demonstrate ShrinkE's superiority on three benchmarks of hyper-relational KGs.

Xin Zheng, Yixin Liu, Zhifeng Bao et al.

Data-centric AI, with its primary focus on the collection, management, and utilization of data to drive AI models and applications, has attracted increasing attention in recent years. In this article, we conduct an in-depth and comprehensive review, offering a forward-looking outlook on the current efforts in data-centric AI pertaining to graph data-the fundamental data structure for representing and capturing intricate dependencies among massive and diverse real-life entities. We introduce a systematic framework, Data-centric Graph Machine Learning (DC-GML), that encompasses all stages of the graph data lifecycle, including graph data collection, exploration, improvement, exploitation, and maintenance. A thorough taxonomy of each stage is presented to answer three critical graph-centric questions: (1) how to enhance graph data availability and quality; (2) how to learn from graph data with limited-availability and low-quality; (3) how to build graph MLOps systems from the graph data-centric view. Lastly, we pinpoint the future prospects of the DC-GML domain, providing insights to navigate its advancements and applications.

Ming Jin, Shiyu Wang, Lintao Ma et al.

Time series forecasting holds significant importance in many real-world dynamic systems and has been extensively studied. Unlike natural language process (NLP) and computer vision (CV), where a single large model can tackle multiple tasks, models for time series forecasting are often specialized, necessitating distinct designs for different tasks and applications. While pre-trained foundation models have made impressive strides in NLP and CV, their development in time series domains has been constrained by data sparsity. Recent studies have revealed that large language models (LLMs) possess robust pattern recognition and reasoning abilities over complex sequences of tokens. However, the challenge remains in effectively aligning the modalities of time series data and natural language to leverage these capabilities. In this work, we present Time-LLM, a reprogramming framework to repurpose LLMs for general time series forecasting with the backbone language models kept intact. We begin by reprogramming the input time series with text prototypes before feeding it into the frozen LLM to align the two modalities. To augment the LLM's ability to reason with time series data, we propose Prompt-as-Prefix (PaP), which enriches the input context and directs the transformation of reprogrammed input patches. The transformed time series patches from the LLM are finally projected to obtain the forecasts. Our comprehensive evaluations demonstrate that Time-LLM is a powerful time series learner that outperforms state-of-the-art, specialized forecasting models. Moreover, Time-LLM excels in both few-shot and zero-shot learning scenarios.

Jiapu Wang, Boyue Wang, Meikang Qiu et al.

Temporal characteristics are prominently evident in a substantial volume of knowledge, which underscores the pivotal role of Temporal Knowledge Graphs (TKGs) in both academia and industry. However, TKGs often suffer from incompleteness for three main reasons: the continuous emergence of new knowledge, the weakness of the algorithm for extracting structured information from unstructured data, and the lack of information in the source dataset. Thus, the task of Temporal Knowledge Graph Completion (TKGC) has attracted increasing attention, aiming to predict missing items based on the available information. In this paper, we provide a comprehensive review of TKGC methods and their details. Specifically, this paper mainly consists of three components, namely, 1)Background, which covers the preliminaries of TKGC methods, loss functions required for training, as well as the dataset and evaluation protocol; 2)Interpolation, that estimates and predicts the missing elements or set of elements through the relevant available information. It further categorizes related TKGC methods based on how to process temporal information; 3)Extrapolation, which typically focuses on continuous TKGs and predicts future events, and then classifies all extrapolation methods based on the algorithms they utilize. We further pinpoint the challenges and discuss future research directions of TKGC.

Xin Zheng, Miao Zhang, Chunyang Chen et al.

Graph condensation, which reduces the size of a large-scale graph by synthesizing a small-scale condensed graph as its substitution, has immediate benefits for various graph learning tasks. However, existing graph condensation methods rely on the joint optimization of nodes and structures in the condensed graph, and overlook critical issues in effectiveness and generalization ability. In this paper, we advocate a new Structure-Free Graph Condensation paradigm, named SFGC, to distill a large-scale graph into a small-scale graph node set without explicit graph structures, i.e., graph-free data. Our idea is to implicitly encode topology structure information into the node attributes in the synthesized graph-free data, whose topology is reduced to an identity matrix. Specifically, SFGC contains two collaborative components: (1) a training trajectory meta-matching scheme for effectively synthesizing small-scale graph-free data; (2) a graph neural feature score metric for dynamically evaluating the quality of the condensed data. Through training trajectory meta-matching, SFGC aligns the long-term GNN learning behaviors between the large-scale graph and the condensed small-scale graph-free data, ensuring comprehensive and compact transfer of informative knowledge to the graph-free data. Afterward, the underlying condensed graph-free data would be dynamically evaluated with the graph neural feature score, which is a closed-form metric for ensuring the excellent expressiveness of the condensed graph-free data. Extensive experiments verify the superiority of SFGC across different condensation ratios.

Huan Yee Koh, Jiaxin Ju, Ming Liu et al.

Long documents such as academic articles and business reports have been the standard format to detail out important issues and complicated subjects that require extra attention. An automatic summarization system that can effectively condense long documents into short and concise texts to encapsulate the most important information would thus be significant in aiding the reader's comprehension. Recently, with the advent of neural architectures, significant research efforts have been made to advance automatic text summarization systems, and numerous studies on the challenges of extending these systems to the long document domain have emerged. In this survey, we provide a comprehensive overview of the research on long document summarization and a systematic evaluation across the three principal components of its research setting: benchmark datasets, summarization models, and evaluation metrics. For each component, we organize the literature within the context of long document summarization and conduct an empirical analysis to broaden the perspective on current research progress. The empirical analysis includes a study on the intrinsic characteristics of benchmark datasets, a multi-dimensional analysis of summarization models, and a review of the summarization evaluation metrics. Based on the overall findings, we conclude by proposing possible directions for future exploration in this rapidly growing field.

Qin Zhang, Zelin Shi, Xiaolin Zhang et al.

Node classification is the task of predicting the labels of unlabeled nodes in a graph. State-of-the-art methods based on graph neural networks achieve excellent performance when all labels are available during training. But in real-life, models are often applied on data with new classes, which can lead to massive misclassification and thus significantly degrade performance. Hence, developing open-set classification methods is crucial to determine if a given sample belongs to a known class. Existing methods for open-set node classification generally use transductive learning with part or all of the features of real unseen class nodes to help with open-set classification. In this paper, we propose a novel generative open-set node classification method, i.e. $\mathcal{G}^2Pxy$, which follows a stricter inductive learning setting where no information about unknown classes is available during training and validation. Two kinds of proxy unknown nodes, inter-class unknown proxies and external unknown proxies are generated via mixup to efficiently anticipate the distribution of novel classes. Using the generated proxies, a closed-set classifier can be transformed into an open-set one, by augmenting it with an extra proxy classifier. Under the constraints of both cross entropy loss and complement entropy loss, $\mathcal{G}^2Pxy$ achieves superior effectiveness for unknown class detection and known class classification, which is validated by experiments on benchmark graph datasets. Moreover, $\mathcal{G}^2Pxy$ does not have specific requirement on the GNN architecture and shows good generalizations.

Bo Xiong, Mojtaba Nayyeri, Ming Jin et al.

Geometric relational embeddings map relational data as geometric objects that combine vector information suitable for machine learning and structured/relational information for structured/relational reasoning, typically in low dimensions. Their preservation of relational structures and their appealing properties and interpretability have led to their uptake for tasks such as knowledge graph completion, ontology and hierarchy reasoning, logical query answering, and hierarchical multi-label classification. We survey methods that underly geometric relational embeddings and categorize them based on (i) the embedding geometries that are used to represent the data; and (ii) the relational reasoning tasks that they aim to improve. We identify the desired properties (i.e., inductive biases) of each kind of embedding and discuss some potential future work.

Yu Zheng, Huan Yee Koh, Ming Jin et al.

Multivariate time-series anomaly detection is critically important in many applications, including retail, transportation, power grid, and water treatment plants. Existing approaches for this problem mostly employ either statistical models which cannot capture the non-linear relations well or conventional deep learning models (e.g., CNN and LSTM) that do not explicitly learn the pairwise correlations among variables. To overcome these limitations, we propose a novel method, correlation-aware spatial-temporal graph learning (termed CST-GL), for time series anomaly detection. CST-GL explicitly captures the pairwise correlations via a multivariate time series correlation learning module based on which a spatial-temporal graph neural network (STGNN) can be developed. Then, by employing a graph convolution network that exploits one- and multi-hop neighbor information, our STGNN component can encode rich spatial information from complex pairwise dependencies between variables. With a temporal module that consists of dilated convolutional functions, the STGNN can further capture long-range dependence over time. A novel anomaly scoring component is further integrated into CST-GL to estimate the degree of an anomaly in a purely unsupervised manner. Experimental results demonstrate that CST-GL can detect anomalies effectively in general settings as well as enable early detection across different time delays.

Fatemeh Shiri, Terry Yue Zhuo, Zhuang Li et al.

There has been an increasing interest in incorporating Artificial Intelligence (AI) into Defence and military systems to complement and augment human intelligence and capabilities. However, much work still needs to be done toward achieving an effective human-machine partnership. This work is aimed at enhancing human-machine communications by developing a capability for automatically translating human natural language into a machine-understandable language (e.g., SQL queries). Techniques toward achieving this goal typically involve building a semantic parser trained on a very large amount of high-quality manually-annotated data. However, in many real-world Defence scenarios, it is not feasible to obtain such a large amount of training data. To the best of our knowledge, there are few works trying to explore the possibility of training a semantic parser with limited manually-paraphrased data, in other words, zero-shot. In this paper, we investigate how to exploit paraphrasing methods for the automated generation of large-scale training datasets (in the form of paraphrased utterances and their corresponding logical forms in SQL format) and present our experimental results using real-world data in the maritime domain.

Huan Yee Koh, Jiaxin Ju, He Zhang et al.

Abstractive summarization has made tremendous progress in recent years. In this work, we perform fine-grained human annotations to evaluate long document abstractive summarization systems (i.e., models and metrics) with the aim of implementing them to generate reliable summaries. For long document abstractive models, we show that the constant strive for state-of-the-art ROUGE results can lead us to generate more relevant summaries but not factual ones. For long document evaluation metrics, human evaluation results show that ROUGE remains the best at evaluating the relevancy of a summary. It also reveals important limitations of factuality metrics in detecting different types of factual errors and the reasons behind the effectiveness of BARTScore. We then suggest promising directions in the endeavor of developing factual consistency metrics. Finally, we release our annotated long document dataset with the hope that it can contribute to the development of metrics across a broader range of summarization settings.

Haiyang Lin, Mingyu Yan, Xiaochun Ye et al.

Graph neural networks (GNNs) have been demonstrated to be a powerful algorithmic model in broad application fields for their effectiveness in learning over graphs. To scale GNN training up for large-scale and ever-growing graphs, the most promising solution is distributed training which distributes the workload of training across multiple computing nodes. At present, the volume of related research on distributed GNN training is exceptionally vast, accompanied by an extraordinarily rapid pace of publication. Moreover, the approaches reported in these studies exhibit significant divergence. This situation poses a considerable challenge for newcomers, hindering their ability to grasp a comprehensive understanding of the workflows, computational patterns, communication strategies, and optimization techniques employed in distributed GNN training. As a result, there is a pressing need for a survey to provide correct recognition, analysis, and comparisons in this field. In this paper, we provide a comprehensive survey of distributed GNN training by investigating various optimization techniques used in distributed GNN training. First, distributed GNN training is classified into several categories according to their workflows. In addition, their computational patterns and communication patterns, as well as the optimization techniques proposed by recent work are introduced. Second, the software frameworks and hardware platforms of distributed GNN training are also introduced for a deeper understanding. Third, distributed GNN training is compared with distributed training of deep neural networks, emphasizing the uniqueness of distributed GNN training. Finally, interesting issues and opportunities in this field are discussed.

Yuanzhe Zhang, Shirui Pan, Jiangshan Yu

The scalability problem has been one of the most significant barriers limiting the adoption of blockchains. Blockchain sharding is a promising approach to this problem. However, the sharding mechanism introduces a significant number of cross-shard transactions, which are expensive to process. This paper focuses on the transaction allocation problem to reduce the number of cross-shard transactions for better scalability. In particular, we systematically formulate the transaction allocation problem and convert it to the community detection problem on a graph. A deterministic and fast allocation scheme TxAllo is proposed to dynamically infer the allocation of accounts and their associated transactions. It directly optimizes the system throughput, considering both the number of cross-shard transactions and the workload balance among shards. We evaluate the performance of TxAllo on an Ethereum dataset containing over 91 million transactions. Our evaluation results show that for a blockchain with 60 shards, TxAllo reduces the cross-shard transaction ratio from 98% (by using traditional hash-based allocation) to about 12%. In the meantime, the workload balance is well maintained. Compared with other methods, the execution time of TxAllo is almost negligible. For example, when updating the allocation every hour, the execution of TxAllo only takes 0.5 seconds on average, whereas other concurrent works, such as BrokerChain (INFOCOM'22) leveraging the classic METIS method, require 422 seconds.

Ming Jin, Qingsong Wen, Yuxuan Liang et al.

Temporal data, notably time series and spatio-temporal data, are prevalent in real-world applications. They capture dynamic system measurements and are produced in vast quantities by both physical and virtual sensors. Analyzing these data types is vital to harnessing the rich information they encompass and thus benefits a wide range of downstream tasks. Recent advances in large language and other foundational models have spurred increased use of these models in time series and spatio-temporal data mining. Such methodologies not only enable enhanced pattern recognition and reasoning across diverse domains but also lay the groundwork for artificial general intelligence capable of comprehending and processing common temporal data. In this survey, we offer a comprehensive and up-to-date review of large models tailored (or adapted) for time series and spatio-temporal data, spanning four key facets: data types, model categories, model scopes, and application areas/tasks. Our objective is to equip practitioners with the knowledge to develop applications and further research in this underexplored domain. We primarily categorize the existing literature into two major clusters: large models for time series analysis (LM4TS) and spatio-temporal data mining (LM4STD). On this basis, we further classify research based on model scopes (i.e., general vs. domain-specific) and application areas/tasks. We also provide a comprehensive collection of pertinent resources, including datasets, model assets, and useful tools, categorized by mainstream applications. This survey coalesces the latest strides in large model-centric research on time series and spatio-temporal data, underscoring the solid foundations, current advances, practical applications, abundant resources, and future research opportunities.

He Zhang, Xingliang Yuan, Shirui Pan

Graph neural networks (GNNs) have gained significant attraction due to their expansive real-world applications. To build trustworthy GNNs, two aspects - fairness and privacy - have emerged as critical considerations. Previous studies have separately examined the fairness and privacy aspects of GNNs, revealing their trade-off with GNN performance. Yet, the interplay between these two aspects remains unexplored. In this paper, we pioneer the exploration of the interaction between the privacy risks of edge leakage and the individual fairness of a GNN. Our theoretical analysis unravels that edge privacy risks unfortunately escalate when the nodes' individual fairness improves. Such an issue hinders the accomplishment of privacy and fairness of GNNs at the same time. To balance fairness and privacy, we carefully introduce fairness-aware loss reweighting based on influence function and privacy-aware graph structure perturbation modules within a fine-tuning mechanism. Experimental results underscore the effectiveness of our approach in achieving GNN fairness with limited performance compromise and controlled privacy risks. This work contributes to the comprehensively developing trustworthy GNNs by simultaneously addressing both fairness and privacy aspects.

Yang Liu, Chuan Zhou, Shuai Zhang et al.

Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for materials discovery and the advancement of various scientific disciplines. Recent advances have demonstrated that generative models, particularly diffusion models, are especially promising for CSP. However, traditional graph-based representations, where atomic bonds are modeled as pairwise graph edges, fail to capture the intricate high-order interactions essential for accurately describing crystal structures. To address this limitation, we propose leveraging hypergraphs to represent crystal structures, enabling more expressive modeling of multi-way atomic interactions. Hypergraphs naturally encode complex high-order relationships and respect key symmetries -- such as permutation and periodic translation invariance -- that are crucial for characterizing crystalline materials. Building on this representation, we propose the \textbf{E}quivariant \textbf{H}ypergraph \textbf{Diff}usion Model (\textbf{EH-Diff}), a generative framework designed to exploit the symmetry-preserving properties of hypergraphs. EH-Diff provides an efficient and accurate method for predicting crystal structures, with rigorous theoretical guarantees on invariance preservation. Empirically, we conduct extensive experiments on four benchmark datasets, and the results demonstrate that EH-Diff outperforms state-of-the-art CSP methods even with a single diffusion sample.

Shichao Zhu, Chuan Zhou, Anfeng Cheng et al.

Self-supervised learning (especially contrastive learning) methods on heterogeneous graphs can effectively get rid of the dependence on supervisory data. Meanwhile, most existing representation learning methods embed the heterogeneous graphs into a single geometric space, either Euclidean or hyperbolic. This kind of single geometric view is usually not enough to observe the complete picture of heterogeneous graphs due to their rich semantics and complex structures. Under these observations, this paper proposes a novel self-supervised learning method, termed as Geometry Contrastive Learning (GCL), to better represent the heterogeneous graphs when supervisory data is unavailable. GCL views a heterogeneous graph from Euclidean and hyperbolic perspective simultaneously, aiming to make a strong merger of the ability of modeling rich semantics and complex structures, which is expected to bring in more benefits for downstream tasks. GCL maximizes the mutual information between two geometric views by contrasting representations at both local-local and local-global semantic levels. Extensive experiments on four benchmarks data sets show that the proposed approach outperforms the strong baselines, including both unsupervised methods and supervised methods, on three tasks, including node classification, node clustering and similarity search.

Guangyuan Shen, Dehong Gao, Duanxiao Song et al.

Client selection schemes are widely adopted to handle the communication-efficient problems in recent studies of Federated Learning (FL). However, the large variance of the model updates aggregated from the randomly-selected unrepresentative subsets directly slows the FL convergence. We present a novel clustering-based client selection scheme to accelerate the FL convergence by variance reduction. Simple yet effective schemes are designed to improve the clustering effect and control the effect fluctuation, therefore, generating the client subset with certain representativeness of sampling. Theoretically, we demonstrate the improvement of the proposed scheme in variance reduction. We also present the tighter convergence guarantee of the proposed method thanks to the variance reduction. Experimental results confirm the exceed efficiency of our scheme compared to alternatives.

Yizhen Zheng, Huan Yee Koh, Maddie Yang et al.

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing clinical trial processes. This review highlights the expanding role of LLMs in revolutionizing various stages of the drug development pipeline. We investigate how these advanced computational models can uncover target-disease linkage, interpret complex biomedical data, enhance drug molecule design, predict drug efficacy and safety profiles, and facilitate clinical trial processes. Our paper aims to provide a comprehensive overview for researchers and practitioners in computational biology, pharmacology, and AI4Science by offering insights into the potential transformative impact of LLMs on drug discovery and development.

Yizhen Zheng, Huan Yee Koh, Jiaxin Ju et al.

Large language models are a form of artificial intelligence systems whose primary knowledge consists of the statistical patterns, semantic relationships, and syntactical structures of language1. Despite their limited forms of "knowledge", these systems are adept at numerous complex tasks including creative writing, storytelling, translation, question-answering, summarization, and computer code generation. However, they have yet to demonstrate advanced applications in natural science. Here we show how large language models can perform scientific synthesis, inference, and explanation. We present a method for using general-purpose large language models to make inferences from scientific datasets of the form usually associated with special-purpose machine learning algorithms. We show that the large language model can augment this "knowledge" by synthesizing from the scientific literature. When a conventional machine learning system is augmented with this synthesized and inferred knowledge it can outperform the current state of the art across a range of benchmark tasks for predicting molecular properties. This approach has the further advantage that the large language model can explain the machine learning system's predictions. We anticipate that our framework will open new avenues for AI to accelerate the pace of scientific discovery.

Di Mi, Yanjun Zhang, Leo Yu Zhang et al.

Model extraction attacks (MEAs) enable an attacker to replicate the functionality of a victim deep neural network (DNN) model by only querying its API service remotely, posing a severe threat to the security and integrity of pay-per-query DNN-based services. Although the majority of current research on MEAs has primarily concentrated on neural classifiers, there is a growing prevalence of image-to-image translation (I2IT) tasks in our everyday activities. However, techniques developed for MEA of DNN classifiers cannot be directly transferred to the case of I2IT, rendering the vulnerability of I2IT models to MEA attacks often underestimated. This paper unveils the threat of MEA in I2IT tasks from a new perspective. Diverging from the traditional approach of bridging the distribution gap between attacker queries and victim training samples, we opt to mitigate the effect caused by the different distributions, known as the domain shift. This is achieved by introducing a new regularization term that penalizes high-frequency noise, and seeking a flatter minimum to avoid overfitting to the shifted distribution. Extensive experiments on different image translation tasks, including image super-resolution and style transfer, are performed on different backbone victim models, and the new design consistently outperforms the baseline by a large margin across all metrics. A few real-life I2IT APIs are also verified to be extremely vulnerable to our attack, emphasizing the need for enhanced defenses and potentially revised API publishing policies.

Zicheng Zhao, Linhao Luo, Shirui Pan et al.

Few-shot inductive link prediction on knowledge graphs (KGs) aims to predict missing links for unseen entities with few-shot links observed. Previous methods are limited to transductive scenarios, where entities exist in the knowledge graphs, so they are unable to handle unseen entities. Therefore, recent inductive methods utilize the sub-graphs around unseen entities to obtain the semantics and predict links inductively. However, in the few-shot setting, the sub-graphs are often sparse and cannot provide meaningful inductive patterns. In this paper, we propose a novel relational anonymous walk-guided neural process for few-shot inductive link prediction on knowledge graphs, denoted as RawNP. Specifically, we develop a neural process-based method to model a flexible distribution over link prediction functions. This enables the model to quickly adapt to new entities and estimate the uncertainty when making predictions. To capture general inductive patterns, we present a relational anonymous walk to extract a series of relational motifs from few-shot observations. These motifs reveal the distinctive semantic patterns on KGs that support inductive predictions. Extensive experiments on typical benchmark datasets demonstrate that our model derives new state-of-the-art performance.

Shirui Pan, Yizhen Zheng, Yixin Liu

Large language models (LLMs) such as GPT-4 have emerged as frontrunners, showcasing unparalleled prowess in diverse applications, including answering queries, code generation, and more. Parallelly, graph-structured data, an intrinsic data type, is pervasive in real-world scenarios. Merging the capabilities of LLMs with graph-structured data has been a topic of keen interest. This paper bifurcates such integrations into two predominant categories. The first leverages LLMs for graph learning, where LLMs can not only augment existing graph algorithms but also stand as prediction models for various graph tasks. Conversely, the second category underscores the pivotal role of graphs in advancing LLMs. Mirroring human cognition, we solve complex tasks by adopting graphs in either reasoning or collaboration. Integrating with such structures can significantly boost the performance of LLMs in various complicated tasks. We also discuss and propose open questions for integrating LLMs with graph-structured data for the future direction of the field.

Junjun Pan, Yixin Liu, Yizhen Zheng et al.

Node-level graph anomaly detection (GAD) plays a critical role in identifying anomalous nodes from graph-structured data in various domains such as medicine, social networks, and e-commerce. However, challenges have arisen due to the diversity of anomalies and the dearth of labeled data. Existing methodologies - reconstruction-based and contrastive learning - while effective, often suffer from efficiency issues, stemming from their complex objectives and elaborate modules. To improve the efficiency of GAD, we introduce a simple method termed PREprocessing and Matching (PREM for short). Our approach streamlines GAD, reducing time and memory consumption while maintaining powerful anomaly detection capabilities. Comprising two modules - a pre-processing module and an ego-neighbor matching module - PREM eliminates the necessity for message-passing propagation during training, and employs a simple contrastive loss, leading to considerable reductions in training time and memory usage. Moreover, through rigorous evaluations of five real-world datasets, our method demonstrated robustness and effectiveness. Notably, when validated on the ACM dataset, PREM achieved a 5% improvement in AUC, a 9-fold increase in training speed, and sharply reduce memory usage compared to the most efficient baseline.

Xin He, Wenqi Fan, Ruobing Wang et al.

Social recommendation models weave social interactions into their design to provide uniquely personalized recommendation results for users. However, social networks not only amplify the popularity bias in recommendation models, resulting in more frequent recommendation of hot items and fewer long-tail items, but also include a substantial amount of redundant information that is essentially meaningless for the model's performance. Existing social recommendation models often integrate the entire social network directly, with little effort to filter or adjust social information to mitigate popularity bias introduced by the social network. In this paper, we propose a Condition-Guided Social Recommendation Model (named CGSoRec) to mitigate the model's popularity bias by denoising the social network and adjusting the weights of user's social preferences. More specifically, CGSoRec first includes a Condition-Guided Social Denoising Model (CSD) to remove redundant social relations in the social network for capturing users' social preferences with items more precisely. Then, CGSoRec calculates users' social preferences based on denoised social network and adjusts the weights in users' social preferences to make them can counteract the popularity bias present in the recommendation model. At last, CGSoRec includes a Condition-Guided Diffusion Recommendation Model (CGD) to introduce the adjusted social preferences as conditions to control the recommendation results for a debiased direction. Comprehensive experiments on three real-world datasets demonstrate the effectiveness of our proposed method.

Xin Zheng, Miao Zhang, Chunyang Chen et al.

Evaluating the performance of graph neural networks (GNNs) is an essential task for practical GNN model deployment and serving, as deployed GNNs face significant performance uncertainty when inferring on unseen and unlabeled test graphs, due to mismatched training-test graph distributions. In this paper, we study a new problem, GNN model evaluation, that aims to assess the performance of a specific GNN model trained on labeled and observed graphs, by precisely estimating its performance (e.g., node classification accuracy) on unseen graphs without labels. Concretely, we propose a two-stage GNN model evaluation framework, including (1) DiscGraph set construction and (2) GNNEvaluator training and inference. The DiscGraph set captures wide-range and diverse graph data distribution discrepancies through a discrepancy measurement function, which exploits the outputs of GNNs related to latent node embeddings and node class predictions. Under the effective training supervision from the DiscGraph set, GNNEvaluator learns to precisely estimate node classification accuracy of the to-be-evaluated GNN model and makes an accurate inference for evaluating GNN model performance. Extensive experiments on real-world unseen and unlabeled test graphs demonstrate the effectiveness of our proposed method for GNN model evaluation.

Shiyuan Li, Yixin Liu, Qingfeng Chen et al.

Unsupervised graph representation learning (UGRL) based on graph neural networks (GNNs), has received increasing attention owing to its efficacy in handling graph-structured data. However, existing UGRL methods ideally assume that the node features are noise-free, which makes them fail to distinguish between useful information and noise when applied to real data with noisy features, thus affecting the quality of learned representations. This urges us to take node noisy features into account in real-world UGRL. With empirical analysis, we reveal that feature propagation, the essential operation in GNNs, acts as a "double-edged sword" in handling noisy features - it can both denoise and diffuse noise, leading to varying feature quality across nodes, even within the same node at different hops. Building on this insight, we propose a novel UGRL method based on Multi-hop feature Quality Estimation (MQE for short). Unlike most UGRL models that directly utilize propagation-based GNNs to generate representations, our approach aims to learn representations through estimating the quality of propagated features at different hops. Specifically, we introduce a Gaussian model that utilizes a learnable "meta-representation" as a condition to estimate the expectation and variance of multi-hop propagated features via neural networks. In this way, the "meta representation" captures the semantic and structural information underlying multiple propagated features but is naturally less susceptible to interference by noise, thereby serving as high-quality node representations beneficial for downstream tasks. Extensive experiments on multiple real-world datasets demonstrate that MQE in learning reliable node representations in scenarios with diverse types of feature noise.

Xin Liu, Xunbin Xiong, Mingyu Yan et al.

Large-scale graphs are ubiquitous in real-world scenarios and can be trained by Graph Neural Networks (GNNs) to generate representation for downstream tasks. Given the abundant information and complex topology of a large-scale graph, we argue that redundancy exists in such graphs and will degrade the training efficiency. Unfortunately, the model scalability severely restricts the efficiency of training large-scale graphs via vanilla GNNs. Despite recent advances in sampling-based training methods, sampling-based GNNs generally overlook the redundancy issue. It still takes intolerable time to train these models on large-scale graphs. Thereby, we propose to drop redundancy and improve efficiency of training large-scale graphs with GNNs, by rethinking the inherent characteristics in a graph. In this paper, we pioneer to propose a once-for-all method, termed DropReef, to drop the redundancy in large-scale graphs. Specifically, we first conduct preliminary experiments to explore potential redundancy in large-scale graphs. Next, we present a metric to quantify the neighbor heterophily of all nodes in a graph. Based on both experimental and theoretical analysis, we reveal the redundancy in a large-scale graph, i.e., nodes with high neighbor heterophily and a great number of neighbors. Then, we propose DropReef to detect and drop the redundancy in large-scale graphs once and for all, helping reduce the training time while ensuring no sacrifice in the model accuracy. To demonstrate the effectiveness of DropReef, we apply it to recent state-of-the-art sampling-based GNNs for training large-scale graphs, owing to the high precision of such models. With DropReef leveraged, the training efficiency of models can be greatly promoted. DropReef is highly compatible and is offline performed, benefiting the state-of-the-art sampling-based GNNs in the present and future to a significant extent.