Knowledge graphs (KGs), which store an extensive number of relational facts (head, relation, tail), serve various applications. While many downstream tasks highly rely on the expressive modeling and predictive embedding of KGs, most of the current KG representation learning methods, where each entity is embedded as a vector in the Euclidean space and each relation is embedded as a transformation, follow an entity ranking protocol. On one hand, such an embedding design cannot capture many-to-many relations. On the other hand, in many retrieval cases, the users wish to get an exact set of answers without any ranking, especially when the results are expected to be precise, e.g., which genes cause an illness. Such scenarios are commonly referred to as "set retrieval". This work presents a pioneering study on the KG set retrieval problem. We show that the set retrieval highly depends on expressive modeling of many-to-many relations, and propose a new KG embedding model SpherE to address this problem. SpherE is based on rotational embedding methods, but each entity is embedded as a sphere instead of a vector. While inheriting the high interpretability of rotational-based models, our SpherE can more expressively model one-to-many, many-to-one, and many-to-many relations. Through extensive experiments, we show that our SpherE can well address the set retrieval problem while still having a good predictive ability to infer missing facts. The code is available at https://github.com/Violet24K/SpherE.
A Knowledge Graph (KG) is the directed graphical representation of entities and relations in the real world. KG can be applied in diverse Natural Language Processing (NLP) tasks where knowledge is required. The need to scale up and complete KG automatically yields Knowledge Graph Embedding (KGE), a shallow machine learning model that is suffering from memory and training time consumption issues. To mitigate the computational load, we propose a parameter-sharing method, i.e., using conjugate parameters for complex numbers employed in KGE models. Our method improves memory efficiency by 2x in relation embedding while achieving comparable performance to the state-of-the-art non-conjugate models, with faster, or at least comparable, training time. We demonstrated the generalizability of our method on two best-performing KGE models $5^{\bigstar}\mathrm{E}$ and $\mathrm{ComplEx}$ on five benchmark datasets.
Recent studies have highlighted the effectiveness of tensor decomposition methods in the Temporal Knowledge Graphs Embedding (TKGE) task. However, we found that inherent heterogeneity among factor tensors in tensor decomposition significantly hinders the tensor fusion process and further limits the performance of link prediction. To overcome this limitation, we introduce a novel method that maps factor tensors onto a unified smooth Lie group manifold to make the distribution of factor tensors approximating homogeneous in tensor decomposition. We provide the theoretical proof of our motivation that homogeneous tensors are more effective than heterogeneous tensors in tensor fusion and approximating the target for tensor decomposition based TKGE methods. The proposed method can be directly integrated into existing tensor decomposition based TKGE methods without introducing extra parameters. Extensive experiments demonstrate the effectiveness of our method in mitigating the heterogeneity and in enhancing the tensor decomposition based TKGE models.
Single-cell RNA sequencing (scRNA-seq) is essential for unraveling cellular heterogeneity and diversity, offering invaluable insights for bioinformatics advancements. Despite its potential, traditional clustering methods in scRNA-seq data analysis often neglect the structural information embedded in gene expression profiles, crucial for understanding cellular correlations and dependencies. Existing strategies, including graph neural networks, face challenges in handling the inefficiency due to scRNA-seq data's intrinsic high-dimension and high-sparsity. Addressing these limitations, we introduce scCDCG (single-cell RNA-seq Clustering via Deep Cut-informed Graph), a novel framework designed for efficient and accurate clustering of scRNA-seq data that simultaneously utilizes intercellular high-order structural information. scCDCG comprises three main components: (i) A graph embedding module utilizing deep cut-informed techniques, which effectively captures intercellular high-order structural information, overcoming the over-smoothing and inefficiency issues prevalent in prior graph neural network methods. (ii) A self-supervised learning module guided by optimal transport, tailored to accommodate the unique complexities of scRNA-seq data, specifically its high-dimension and high-sparsity. (iii) An autoencoder-based feature learning module that simplifies model complexity through effective dimension reduction and feature extraction. Our extensive experiments on 6 datasets demonstrate scCDCG's superior performance and efficiency compared to 7 established models, underscoring scCDCG's potential as a transformative tool in scRNA-seq data analysis. Our code is available at: https://github.com/XPgogogo/scCDCG.
Graph representation learning has rapidly emerged as a pivotal field of study. Despite its growing popularity, the majority of research has been confined to embedding single-layer graphs, which fall short in representing complex systems with multifaceted relationships. To bridge this gap, we introduce MPXGAT, an innovative attention-based deep learning model tailored to multiplex graph embedding. Leveraging the robustness of Graph Attention Networks (GATs), MPXGAT captures the structure of multiplex networks by harnessing both intra-layer and inter-layer connections. This exploitation facilitates accurate link prediction within and across the network's multiple layers. Our comprehensive experimental evaluation, conducted on various benchmark datasets, confirms that MPXGAT consistently outperforms state-of-the-art competing algorithms.
Pre-routing timing prediction has been recently studied for evaluating the quality of a candidate cell placement in chip design. It involves directly estimating the timing metrics for both pin-level (slack, slew) and edge-level (net delay, cell delay), without time-consuming routing. However, it often suffers from signal decay and error accumulation due to the long timing paths in large-scale industrial circuits. To address these challenges, we propose a two-stage approach. First, we propose global circuit training to pre-train a graph auto-encoder that learns the global graph embedding from circuit netlist. Second, we use a novel node updating scheme for message passing on GCN, following the topological sorting sequence of the learned graph embedding and circuit graph. This scheme residually models the local time delay between two adjacent pins in the updating sequence, and extracts the lookup table information inside each cell via a new attention mechanism. To handle large-scale circuits efficiently, we introduce an order preserving partition scheme that reduces memory consumption while maintaining the topological dependencies. Experiments on 21 real world circuits achieve a new SOTA R2 of 0.93 for slack prediction, which is significantly surpasses 0.59 by previous SOTA method. Code will be available at: https://github.com/Thinklab-SJTU/EDA-AI.
Graph Neural Networks (GNNs) have garnered intensive attention for Network Intrusion Detection System (NIDS) due to their suitability for representing the network traffic flows. However, most present GNN-based methods for NIDS are supervised or semi-supervised. Network flows need to be manually annotated as supervisory labels, a process that is time-consuming or even impossible, making NIDS difficult to adapt to potentially complex attacks, especially in large-scale real-world scenarios. The existing GNN-based self-supervised methods focus on the binary classification of network flow as benign or not, and thus fail to reveal the types of attack in practice. This paper studies the application of GNNs to identify the specific types of network flows in an unsupervised manner. We first design an encoder to obtain graph embedding, that introduces the graph attention mechanism and considers the edge information as the only essential factor. Then, a self-supervised method based on graph contrastive learning is proposed. The method samples center nodes, and for each center node, generates subgraph by it and its direct neighbor nodes, and corresponding contrastive subgraph from the interpolated graph, and finally constructs positive and negative samples from subgraphs. Furthermore, a structured contrastive loss function based on edge features and graph local topology is introduced. To the best of our knowledge, it is the first GNN-based self-supervised method for the multiclass classification of network flows in NIDS. Detailed experiments conducted on four real-world databases (NF-Bot-IoT, NF-Bot-IoT-v2, NF-CSE-CIC-IDS2018, and NF-CSE-CIC-IDS2018-v2) systematically compare our model with the state-of-the-art supervised and self-supervised models, illustrating the considerable potential of our method. Our code is accessible through https://github.com/renj-xu/NEGSC.
Accurate traffic forecasting is challenging due to the complex dependency on road networks, various types of roads, and the abrupt speed change due to the events. Recent works mainly focus on dynamic spatial modeling with adaptive graph embedding or graph attention having less consideration for temporal characteristics and in-situ modeling. In this paper, we propose a novel deep learning model named TESTAM, which individually models recurring and non-recurring traffic patterns by a mixture-of-experts model with three experts on temporal modeling, spatio-temporal modeling with static graph, and dynamic spatio-temporal dependency modeling with dynamic graph. By introducing different experts and properly routing them, TESTAM could better model various circumstances, including spatially isolated nodes, highly related nodes, and recurring and non-recurring events. For the proper routing, we reformulate a gating problem into a classification problem with pseudo labels. Experimental results on three public traffic network datasets, METR-LA, PEMS-BAY, and EXPY-TKY, demonstrate that TESTAM achieves a better indication and modeling of recurring and non-recurring traffic. We published the official code at https://github.com/HyunWookL/TESTAM
Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution operation by using both attribute and structure information through coupled learning. In essence, GNNs, from an optimization perspective, seek to learn a consensus and compromise embedding representation that balances attribute and graph information, selectively exploring and retaining valid information. To obtain a more comprehensive embedding representation of nodes, a novel GNNs framework, dubbed Decoupled Graph Neural Networks (DGNN), is introduced. DGNN explores distinctive embedding representations from the attribute and graph spaces by decoupled terms. Considering that semantic graph, constructed from attribute feature space, consists of different node connection information and provides enhancement for the topological graph, both topological and semantic graphs are combined for the embedding representation learning. Further, structural consistency among attribute embedding and graph embeddings is promoted to effectively remove redundant information and establish soft connection. This involves promoting factor sharing for adjacency reconstruction matrices, facilitating the exploration of a consensus and high-level correlation. Finally, a more powerful and complete representation is achieved through the concatenation of these embeddings. Experimental results conducted on several graph benchmark datasets verify its superiority in node classification task.
As the Chinese stock market continues to evolve and its market structure grows increasingly complex, traditional quantitative trading methods are facing escalating challenges. Particularly, due to policy uncertainty and the frequent market fluctuations triggered by sudden economic events, existing models often struggle to accurately predict market dynamics. To address these challenges, this paper introduces Stockformer, a price-volume factor stock selection model that integrates wavelet transformation and a multitask self-attention network, aimed at enhancing responsiveness and predictive accuracy regarding market instabilities. Through discrete wavelet transform, Stockformer decomposes stock returns into high and low frequencies, meticulously capturing long-term market trends and short-term fluctuations, including abrupt events. Moreover, the model incorporates a Dual-Frequency Spatiotemporal Encoder and graph embedding techniques to effectively capture complex temporal and spatial relationships among stocks. Employing a multitask learning strategy, it simultaneously predicts stock returns and directional trends. Experimental results show that Stockformer outperforms existing advanced methods on multiple real stock market datasets. In strategy backtesting, Stockformer consistently demonstrates exceptional stability and reliability across market conditions-whether rising, falling, or fluctuating-particularly maintaining high performance during downturns or volatile periods, indicating a high adaptability to market fluctuations. To foster innovation and collaboration in the financial analysis sector, the Stockformer model's code has been open-sourced and is available on the GitHub repository: https://github.com/Eric991005/Multitask-Stockformer.
Graphs are a powerful representation tool in machine learning applications, with link prediction being a key task in graph learning. Temporal link prediction in dynamic networks is of particular interest due to its potential for solving complex scientific and real-world problems. Traditional approaches to temporal link prediction have focused on finding the aggregation of dynamics of the network as a unified output. In this study, we propose a novel perspective on temporal link prediction by defining nodes as Newtonian objects and incorporating the concept of velocity to predict network dynamics. By computing more specific dynamics of each node, rather than overall dynamics, we improve both accuracy and explainability in predicting future connections. We demonstrate the effectiveness of our approach using two datasets, including 17 years of co-authorship data from PubMed. Experimental results show that our temporal graph embedding dynamics approach improves downstream classification models' ability to predict future collaboration efficacy in co-authorship networks by 17.34% (AUROC improvement relative to the baseline model). Furthermore, our approach offers an interpretable layer over traditional approaches to address the temporal link prediction problem.
Accurate precipitation nowcasting is crucial for applications such as flood prediction, disaster management, agriculture optimization, and transportation management. While many studies have approached this task using sequence-to-sequence models, most focus on single regions, ignoring correlations between disjoint areas. We reformulate precipitation nowcasting as a spatiotemporal graph sequence problem. Specifically, we propose Graph Dual-stream Convolutional Attention Fusion, a novel extension of the graph attention network. Our model's dual-stream design employs distinct attention mechanisms for spatial and temporal interactions, capturing their unique dynamics. A gated fusion module integrates both streams, leveraging spatial and temporal information for improved predictive accuracy. Additionally, our framework enhances graph attention by directly processing three-dimensional tensors within graph nodes, removing the need for reshaping. This capability enables handling complex, high-dimensional data and exploiting higher-order correlations between data dimensions. Depthwise-separable convolutions are also incorporated to refine local feature extraction and efficiently manage high-dimensional inputs. We evaluate our model using seven years of precipitation data from Copernicus Climate Change Services, covering Europe and neighboring regions. Experimental results demonstrate superior performance of our approach compared to other models. Moreover, visualizations of seasonal spatial and temporal attention scores provide insights into the most significant connections between regions and time steps.
Some of the most successful knowledge graph embedding (KGE) models for link prediction -- CP, RESCAL, TuckER, ComplEx -- can be interpreted as energy-based models. Under this perspective they are not amenable for exact maximum-likelihood estimation (MLE), sampling and struggle to integrate logical constraints. This work re-interprets the score functions of these KGEs as circuits -- constrained computational graphs allowing efficient marginalisation. Then, we design two recipes to obtain efficient generative circuit models by either restricting their activations to be non-negative or squaring their outputs. Our interpretation comes with little or no loss of performance for link prediction, while the circuits framework unlocks exact learning by MLE, efficient sampling of new triples, and guarantee that logical constraints are satisfied by design. Furthermore, our models scale more gracefully than the original KGEs on graphs with millions of entities.
The primary aim of Knowledge Graph embeddings (KGE) is to learn low-dimensional representations of entities and relations for predicting missing facts. While rotation-based methods like RotatE and QuatE perform well in KGE, they face two challenges: limited model flexibility requiring proportional increases in relation size with entity dimension, and difficulties in generalizing the model for higher-dimensional rotations. To address these issues, we introduce OrthogonalE, a novel KGE model employing matrices for entities and block-diagonal orthogonal matrices with Riemannian optimization for relations. This approach enhances the generality and flexibility of KGE models. The experimental results indicate that our new KGE model, OrthogonalE, is both general and flexible, significantly outperforming state-of-the-art KGE models while substantially reducing the number of relation parameters.
Spectral embedding is a powerful graph embedding technique that has received a lot of attention recently due to its effectiveness on Graph Transformers. However, from a theoretical perspective, the universal expressive power of spectral embedding comes at the price of losing two important invariance properties of graphs, sign and basis invariance, which also limits its effectiveness on graph data. To remedy this issue, many previous methods developed costly approaches to learn new invariants and suffer from high computation complexity. In this work, we explore a minimal approach that resolves the ambiguity issues by directly finding canonical directions for the eigenvectors, named Laplacian Canonization (LC). As a pure pre-processing method, LC is light-weighted and can be applied to any existing GNNs. We provide a thorough investigation, from theory to algorithm, on this approach, and discover an efficient algorithm named Maximal Axis Projection (MAP) that works for both sign and basis invariance and successfully canonizes more than 90% of all eigenvectors. Experiments on real-world benchmark datasets like ZINC, MOLTOX21, and MOLPCBA show that MAP consistently outperforms existing methods while bringing minimal computation overhead. Code is available at https://github.com/PKU-ML/LaplacianCanonization.
The multimodal recommendation has gradually become the infrastructure of online media platforms, enabling them to provide personalized service to users through a joint modeling of user historical behaviors (e.g., purchases, clicks) and item various modalities (e.g., visual and textual). The majority of existing studies typically focus on utilizing modal features or modal-related graph structure to learn user local interests. Nevertheless, these approaches encounter two limitations: (1) Shared updates of user ID embeddings result in the consequential coupling between collaboration and multimodal signals; (2) Lack of exploration into robust global user interests to alleviate the sparse interaction problems faced by local interest modeling. To address these issues, we propose a novel Local and Global Graph Learning-guided Multimodal Recommender (LGMRec), which jointly models local and global user interests. Specifically, we present a local graph embedding module to independently learn collaborative-related and modality-related embeddings of users and items with local topological relations. Moreover, a global hypergraph embedding module is designed to capture global user and item embeddings by modeling insightful global dependency relations. The global embeddings acquired within the hypergraph embedding space can then be combined with two decoupled local embeddings to improve the accuracy and robustness of recommendations. Extensive experiments conducted on three benchmark datasets demonstrate the superiority of our LGMRec over various state-of-the-art recommendation baselines, showcasing its effectiveness in modeling both local and global user interests.
We investigate the problem of multiplex graph embedding, that is, graphs in which nodes interact through multiple types of relations (dimensions). In recent years, several methods have been developed to address this problem. However, the need for more effective and specialized approaches grows with the production of graph data with diverse characteristics. In particular, real-world multiplex graphs may exhibit a high number of dimensions, making it difficult to construct a single consensus representation. Furthermore, important information can be hidden in complex latent structures scattered in multiple dimensions. To address these issues, we propose HMGE, a novel embedding method based on hierarchical aggregation for high-dimensional multiplex graphs. Hierarchical aggregation consists of learning a hierarchical combination of the graph dimensions and refining the embeddings at each hierarchy level. Non-linear combinations are computed from previous ones, thus uncovering complex information and latent structures hidden in the multiplex graph dimensions. Moreover, we leverage mutual information maximization between local patches and global summaries to train the model without supervision. This allows to capture of globally relevant information present in diverse locations of the graph. Detailed experiments on synthetic and real-world data illustrate the suitability of our approach to downstream supervised tasks, including link prediction and node classification.
Knowledge Graphs (KGs) such as Resource Description Framework (RDF) data represent relationships between various entities through the structure of triples (<subject, predicate, object>). Knowledge graph embedding (KGE) is crucial in machine learning applications, specifically in node classification and link prediction tasks. KGE remains a vital research topic within the semantic web community. RDF-star introduces the concept of a quoted triple (QT), a specific form of triple employed either as the subject or object within another triple. Moreover, RDF-star permits a QT to act as compositional entities within another QT, thereby enabling the representation of recursive, hyper-relational KGs with nested structures. However, existing KGE models fail to adequately learn the semantics of QTs and entities, primarily because they do not account for RDF-star graphs containing multi-leveled nested QTs and QT-QT relationships. This study introduces RDF-star2Vec, a novel KGE model specifically designed for RDF-star graphs. RDF-star2Vec introduces graph walk techniques that enable probabilistic transitions between a QT and its compositional entities. Feature vectors for QTs, entities, and relations are derived from generated sequences through the structured skip-gram model. Additionally, we provide a dataset and a benchmarking framework for data mining tasks focused on complex RDF-star graphs. Evaluative experiments demonstrated that RDF-star2Vec yielded superior performance compared to recent extensions of RDF2Vec in various tasks including classification, clustering, entity relatedness, and QT similarity.
Knowledge graph embedding models (KGEMs) developed for link prediction learn vector representations for entities in a knowledge graph, known as embeddings. A common tacit assumption is the KGE entity similarity assumption, which states that these KGEMs retain the graph's structure within their embedding space, \textit{i.e.}, position similar entities within the graph close to one another. This desirable property make KGEMs widely used in downstream tasks such as recommender systems or drug repurposing. Yet, the relation of entity similarity and similarity in the embedding space has rarely been formally evaluated. Typically, KGEMs are assessed based on their sole link prediction capabilities, using ranked-based metrics such as Hits@K or Mean Rank. This paper challenges the prevailing assumption that entity similarity in the graph is inherently mirrored in the embedding space. Therefore, we conduct extensive experiments to measure the capability of KGEMs to cluster similar entities together, and investigate the nature of the underlying factors. Moreover, we study if different KGEMs expose a different notion of similarity. Datasets, pre-trained embeddings and code are available at: https://github.com/nicolas-hbt/similar-embeddings/.
Theoretical results from discrete geometry suggest that normed spaces can abstractly embed finite metric spaces with surprisingly low theoretical bounds on distortion in low dimensions. In this paper, inspired by this theoretical insight, we highlight normed spaces as a more flexible and computationally efficient alternative to several popular Riemannian manifolds for learning graph embeddings. Normed space embeddings significantly outperform several popular manifolds on a large range of synthetic and real-world graph reconstruction benchmark datasets while requiring significantly fewer computational resources. We also empirically verify the superiority of normed space embeddings on growing families of graphs associated with negative, zero, and positive curvature, further reinforcing the flexibility of normed spaces in capturing diverse graph structures as graph sizes increase. Lastly, we demonstrate the utility of normed space embeddings on two applied graph embedding tasks, namely, link prediction and recommender systems. Our work highlights the potential of normed spaces for geometric graph representation learning, raises new research questions, and offers a valuable tool for experimental mathematics in the field of finite metric space embeddings. We make our code and data publically available.