A Survey on Graph Kernels

Graph kernels have become an established and widely-used technique for solving classification tasks on graphs. This survey gives a comprehensive overview of techniques for kernel-based graph classification developed in the past 15 years. We describe and categorize graph kernels based on properties inherent to their design, such as the nature of their extracted graph features, their method of computation and their applicability to problems in practice. In an extensive experimental evaluation, we study the classification accuracy of a large suite of graph kernels on established benchmarks as well as new datasets. We compare the performance of popular kernels with several baseline methods and study the effect of applying a Gaussian RBF kernel to the metric induced by a graph kernel. In doing so, we find that simple baselines become competitive after this transformation on some datasets. Moreover, we study the extent to which existing graph kernels agree in their predictions (and prediction errors) and obtain a data-driven categorization of kernels as result. Finally, based on our experimental results, we derive a practitioner's guide to kernel-based graph classification

Beyond Sharing: Conflict-Aware Multivariate Time Series Anomaly Detection

Massive key performance indicators (KPIs) are monitored as multivariate time series data (MTS) to ensure the reliability of the software applications and service system. Accurately detecting the abnormality of MTS is very critical for subsequent fault elimination. The scarcity of anomalies and manual labeling has led to the development of various self-supervised MTS anomaly detection (AD) methods, which optimize an overall objective/loss encompassing all metrics' regression objectives/losses. However, our empirical study uncovers the prevalence of conflicts among metrics' regression objectives, causing MTS models to grapple with different losses. This critical aspect significantly impacts detection performance but has been overlooked in existing approaches. To address this problem, by mimicking the design of multi-gate mixture-of-experts (MMoE), we introduce CAD, a Conflict-aware multivariate KPI Anomaly Detection algorithm. CAD offers an exclusive structure for each metric to mitigate potential conflicts while fostering inter-metric promotions. Upon thorough investigation, we find that the poor performance of vanilla MMoE mainly comes from the input-output misalignment settings of MTS formulation and convergence issues arising from expansive tasks. To address these challenges, we propose a straightforward yet effective task-oriented metric selection and p&s (personalized and shared) gating mechanism, which establishes CAD as the first practicable multi-task learning (MTL) based MTS AD model. Evaluations on multiple public datasets reveal that CAD obtains an average F1-score of 0.943 across three public datasets, notably outperforming state-of-the-art methods. Our code is accessible at https://github.com/dawnvince/MTS_CAD.Comment: 11 pages, ESEC/FSE industry track 202

Deep Learning based Recommender System: A Survey and New Perspectives

With the ever-growing volume of online information, recommender systems have been an effective strategy to overcome such information overload. The utility of recommender systems cannot be overstated, given its widespread adoption in many web applications, along with its potential impact to ameliorate many problems related to over-choice. In recent years, deep learning has garnered considerable interest in many research fields such as computer vision and natural language processing, owing not only to stellar performance but also the attractive property of learning feature representations from scratch. The influence of deep learning is also pervasive, recently demonstrating its effectiveness when applied to information retrieval and recommender systems research. Evidently, the field of deep learning in recommender system is flourishing. This article aims to provide a comprehensive review of recent research efforts on deep learning based recommender systems. More concretely, we provide and devise a taxonomy of deep learning based recommendation models, along with providing a comprehensive summary of the state-of-the-art. Finally, we expand on current trends and provide new perspectives pertaining to this new exciting development of the field.Comment: The paper has been accepted by ACM Computing Surveys. https://doi.acm.org/10.1145/328502

Graph Neural Network for spatiotemporal data: methods and applications

In the era of big data, there has been a surge in the availability of data containing rich spatial and temporal information, offering valuable insights into dynamic systems and processes for applications such as weather forecasting, natural disaster management, intelligent transport systems, and precision agriculture. Graph neural networks (GNNs) have emerged as a powerful tool for modeling and understanding data with dependencies to each other such as spatial and temporal dependencies. There is a large amount of existing work that focuses on addressing the complex spatial and temporal dependencies in spatiotemporal data using GNNs. However, the strong interdisciplinary nature of spatiotemporal data has created numerous GNNs variants specifically designed for distinct application domains. Although the techniques are generally applicable across various domains, cross-referencing these methods remains essential yet challenging due to the absence of a comprehensive literature review on GNNs for spatiotemporal data. This article aims to provide a systematic and comprehensive overview of the technologies and applications of GNNs in the spatiotemporal domain. First, the ways of constructing graphs from spatiotemporal data are summarized to help domain experts understand how to generate graphs from various types of spatiotemporal data. Then, a systematic categorization and summary of existing spatiotemporal GNNs are presented to enable domain experts to identify suitable techniques and to support model developers in advancing their research. Moreover, a comprehensive overview of significant applications in the spatiotemporal domain is offered to introduce a broader range of applications to model developers and domain experts, assisting them in exploring potential research topics and enhancing the impact of their work. Finally, open challenges and future directions are discussed

Unsupervised Structural Embedding Methods for Efficient Collective Network Mining

How can we align accounts of the same user across social networks? Can we identify the professional role of an email user from their patterns of communication? Can we predict the medical effects of chemical compounds from their atomic network structure? Many problems in graph data mining, including all of the above, are defined on multiple networks. The central element to all of these problems is cross-network comparison, whether at the level of individual nodes or entities in the network or at the level of entire networks themselves. To perform this comparison meaningfully, we must describe the entities in each network expressively in terms of patterns that generalize across the networks. Moreover, because the networks in question are often very large, our techniques must be computationally efficient. In this thesis, we propose scalable unsupervised methods that embed nodes in vector space by mapping nodes with similar structural roles in their respective networks, even if they come from different networks, to similar parts of the embedding space. We perform network alignment by matching nodes across two or more networks based on the similarity of their embeddings, and refine this process by reinforcing the consistency of each node’s alignment with those of its neighbors. By characterizing the distribution of node embeddings in a graph, we develop graph-level feature vectors that are highly effective for graph classification. With principled sparsification and randomized approximation techniques, we make all our methods computationally efficient and able to scale to graphs with millions of nodes or edges. We demonstrate the effectiveness of structural node embeddings on industry-scale applications, and propose an extensive set of embedding evaluation techniques that lay the groundwork for further methodological development and application.PHDComputer Science & EngineeringUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/162895/1/mheimann_1.pd

Geometry-aware Transformer for molecular property prediction

Recently, graph neural networks (GNNs) have achieved remarkable performances for quantum mechanical problems. However, a graph convolution can only cover a localized region, and cannot capture long-range interactions of atoms. This behavior is contrary to theoretical interatomic potentials, which is a fundamental limitation of the spatial based GNNs. In this work, we propose a novel attention-based framework for molecular property prediction tasks. We represent a molecular conformation as a discrete atomic sequence combined by atom-atom distance attributes, named Geometry-aware Transformer (GeoT). In particular, we adopt a Transformer architecture, which has been widely used for sequential data. Our proposed model trains sequential representations of molecular graphs based on globally constructed attentions, maintaining all spatial arrangements of atom pairs. Our method does not suffer from cost intensive computations, such as angle calculations. The experimental results on several public benchmarks and visualization maps verified that keeping the long-range interatomic attributes can significantly improve the model predictability.Comment: 14 pages, 5 figure

A Comprehensive Survey on Deep Graph Representation Learning

Graph representation learning aims to effectively encode high-dimensional sparse graph-structured data into low-dimensional dense vectors, which is a fundamental task that has been widely studied in a range of fields, including machine learning and data mining. Classic graph embedding methods follow the basic idea that the embedding vectors of interconnected nodes in the graph can still maintain a relatively close distance, thereby preserving the structural information between the nodes in the graph. However, this is sub-optimal due to: (i) traditional methods have limited model capacity which limits the learning performance; (ii) existing techniques typically rely on unsupervised learning strategies and fail to couple with the latest learning paradigms; (iii) representation learning and downstream tasks are dependent on each other which should be jointly enhanced. With the remarkable success of deep learning, deep graph representation learning has shown great potential and advantages over shallow (traditional) methods, there exist a large number of deep graph representation learning techniques have been proposed in the past decade, especially graph neural networks. In this survey, we conduct a comprehensive survey on current deep graph representation learning algorithms by proposing a new taxonomy of existing state-of-the-art literature. Specifically, we systematically summarize the essential components of graph representation learning and categorize existing approaches by the ways of graph neural network architectures and the most recent advanced learning paradigms. Moreover, this survey also provides the practical and promising applications of deep graph representation learning. Last but not least, we state new perspectives and suggest challenging directions which deserve further investigations in the future