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Shirui Pan

Publications and source records attributed to Shirui Pan.

At least 199 records · Page 11Linked to original sources
arXiv2023

Towards Self-Interpretable Graph-Level Anomaly Detection

Graph-level anomaly detection (GLAD) aims to identify graphs that exhibit notable dissimilarity compared to the majority in a collection. However, current works primarily focus on evaluating graph-level abnormality while failing to provide meaningful explanations for the predictions, which largely limits their reliability and application scope. In this paper, we investigate a new challenging problem, explainable GLAD, where the learning objective is to predict the abnormality of each graph sample with corresponding explanations, i.e., the vital subgraph that leads to the predictions. To address this challenging problem, we propose a Self-Interpretable Graph aNomaly dETection model (SIGNET for short) that detects anomalous graphs as well as generates informative explanations simultaneously. Specifically, we first introduce the multi-view subgraph information bottleneck (MSIB) framework, serving as the design basis of our self-interpretable GLAD approach. This way SIGNET is able to not only measure the abnormality of each graph based on cross-view mutual information but also provide informative graph rationales by extracting bottleneck subgraphs from the input graph and its dual hypergraph in a self-supervised way. Extensive experiments on 16 datasets demonstrate the anomaly detection capability and self-interpretability of SIGNET.

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arXiv2023

Structure-free Graph Condensation: From Large-scale Graphs to Condensed Graph-free Data

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.

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arXiv2023

Compatible Transformer for Irregularly Sampled Multivariate Time Series

To analyze multivariate time series, most previous methods assume regular subsampling of time series, where the interval between adjacent measurements and the number of samples remain unchanged. Practically, data collection systems could produce irregularly sampled time series due to sensor failures and interventions. However, existing methods designed for regularly sampled multivariate time series cannot directly handle irregularity owing to misalignment along both temporal and variate dimensions. To fill this gap, we propose Compatible Transformer (CoFormer), a transformer-based encoder to achieve comprehensive temporal-interaction feature learning for each individual sample in irregular multivariate time series. In CoFormer, we view each sample as a unique variate-time point and leverage intra-variate/inter-variate attentions to learn sample-wise temporal/interaction features based on intra-variate/inter-variate neighbors. With CoFormer as the core, we can analyze irregularly sampled multivariate time series for many downstream tasks, including classification and prediction. We conduct extensive experiments on 3 real-world datasets and validate that the proposed CoFormer significantly and consistently outperforms existing methods.

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arXiv2023

Domain-adaptive Message Passing Graph Neural Network

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.

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arXiv2023

Large Language Models for Scientific Synthesis, Inference and Explanation

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.

cs.AI↗
arXiv2023

Integrating Graphs with Large Language Models: Methods and Prospects

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.

cs.AI↗
arXiv2023

Towards Data-centric Graph Machine Learning: Review and Outlook

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.

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arXiv2023

Domain-adaptive Graph Attention-supervised Network for Cross-network Edge Classification

Graph neural networks (GNNs) have shown great ability in modeling graphs, however, their performance would significantly degrade when there are noisy edges connecting nodes from different classes. To alleviate negative effect of noisy edges on neighborhood aggregation, some recent GNNs propose to predict the label agreement between node pairs within a single network. However, predicting the label agreement of edges across different networks has not been investigated yet. Our work makes the pioneering attempt to study a novel problem of cross-network homophilous and heterophilous edge classification (CNHHEC), and proposes a novel domain-adaptive graph attention-supervised network (DGASN) to effectively tackle the CNHHEC problem. Firstly, DGASN adopts multi-head GAT as the GNN encoder, which jointly trains node embeddings and edge embeddings via the node classification and edge classification losses. As a result, label-discriminative embeddings can be obtained to distinguish homophilous edges from heterophilous edges. In addition, DGASN applies direct supervision on graph attention learning based on the observed edge labels from the source network, thus lowering the negative effects of heterophilous edges while enlarging the positive effects of homophilous edges during neighborhood aggregation. To facilitate knowledge transfer across networks, DGASN employs adversarial domain adaptation to mitigate domain divergence. Extensive experiments on real-world benchmark datasets demonstrate that the proposed DGASN achieves the state-of-the-art performance in CNHHEC.

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arXiv2023

Client-side Gradient Inversion Against Federated Learning from Poisoning

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.

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arXiv2023

Simple and Efficient Heterogeneous Graph Neural Network

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.

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arXiv2023

Robust Graph Representation Learning for Local Corruption Recovery

The performance of graph representation learning is affected by the quality of graph input. While existing research usually pursues a globally smoothed graph embedding, we believe the rarely observed anomalies are as well harmful to an accurate prediction. This work establishes a graph learning scheme that automatically detects (locally) corrupted feature attributes and recovers robust embedding for prediction tasks. The detection operation leverages a graph autoencoder, which does not make any assumptions about the distribution of the local corruptions. It pinpoints the positions of the anomalous node attributes in an unbiased mask matrix, where robust estimations are recovered with sparsity promoting regularizer. The optimizer approaches a new embedding that is sparse in the framelet domain and conditionally close to input observations. Extensive experiments are provided to validate our proposed model can recover a robust graph representation from black-box poisoning and achieve excellent performance.

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arXiv2023

$\mathcal{G}^2Pxy$: Generative Open-Set Node Classification on Graphs with Proxy Unknowns

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.

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arXiv2023

A Survey on Temporal Knowledge Graph Completion: Taxonomy, Progress, and Prospects

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.

cs.AI↗
arXiv2023

Towards Complex Dynamic Physics System Simulation with Graph Neural ODEs

The great learning ability of deep learning models facilitates us to comprehend the real physical world, making learning to simulate complicated particle systems a promising endeavour. However, the complex laws of the physical world pose significant challenges to the learning based simulations, such as the varying spatial dependencies between interacting particles and varying temporal dependencies between particle system states in different time stamps, which dominate particles' interacting behaviour and the physical systems' evolution patterns. Existing learning based simulation methods fail to fully account for the complexities, making them unable to yield satisfactory simulations. To better comprehend the complex physical laws, this paper proposes a novel learning based simulation model- Graph Networks with Spatial-Temporal neural Ordinary Equations (GNSTODE)- that characterizes the varying spatial and temporal dependencies in particle systems using a united end-to-end framework. Through training with real-world particle-particle interaction observations, GNSTODE is able to simulate any possible particle systems with high precisions. We empirically evaluate GNSTODE's simulation performance on two real-world particle systems, Gravity and Coulomb, with varying levels of spatial and temporal dependencies. The results show that the proposed GNSTODE yields significantly better simulations than state-of-the-art learning based simulation methods, which proves that GNSTODE can serve as an effective solution to particle simulations in real-world application.

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arXiv2023

Towards Few-shot Inductive Link Prediction on Knowledge Graphs: A Relational Anonymous Walk-guided Neural Process Approach

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.

cs.AI↗
arXiv2023

A Survey on Neural-symbolic Learning Systems

In recent years, neural systems have demonstrated highly effective learning ability and superior perception intelligence. However, they have been found to lack effective reasoning and cognitive ability. On the other hand, symbolic systems exhibit exceptional cognitive intelligence but suffer from poor learning capabilities when compared to neural systems. Recognizing the advantages and disadvantages of both methodologies, an ideal solution emerges: combining neural systems and symbolic systems to create neural-symbolic learning systems that possess powerful perception and cognition. The purpose of this paper is to survey the advancements in neural-symbolic learning systems from four distinct perspectives: challenges, methods, applications, and future directions. By doing so, this research aims to propel this emerging field forward, offering researchers a comprehensive and holistic overview. This overview will not only highlight the current state-of-the-art but also identify promising avenues for future research.

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arXiv2023

Spatio-Temporal Joint Graph Convolutional Networks for Traffic Forecasting

Recent studies have shifted their focus towards formulating traffic forecasting as a spatio-temporal graph modeling problem. Typically, they constructed a static spatial graph at each time step and then connected each node with itself between adjacent time steps to create a spatio-temporal graph. However, this approach failed to explicitly reflect the correlations between different nodes at different time steps, thus limiting the learning capability of graph neural networks. Additionally, those models overlooked the dynamic spatio-temporal correlations among nodes by using the same adjacency matrix across different time steps. To address these limitations, we propose a novel approach called Spatio-Temporal Joint Graph Convolutional Networks (STJGCN) for accurate traffic forecasting on road networks over multiple future time steps. Specifically, our method encompasses the construction of both pre-defined and adaptive spatio-temporal joint graphs (STJGs) between any two time steps, which represent comprehensive and dynamic spatio-temporal correlations. We further introduce dilated causal spatio-temporal joint graph convolution layers on the STJG to capture spatio-temporal dependencies from distinct perspectives with multiple ranges. To aggregate information from different ranges, we propose a multi-range attention mechanism. Finally, we evaluate our approach on five public traffic datasets and experimental results demonstrate that STJGCN is not only computationally efficient but also outperforms 11 state-of-the-art baseline methods.

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arXiv2023

Finding the Missing-half: Graph Complementary Learning for Homophily-prone and Heterophily-prone Graphs

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.

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