Heterogeneous graph learning aims to capture complex relationships and diverse relational semantics among entities in a heterogeneous graph to obtain meaningful representations for nodes and edges. Recent advancements in heterogeneous graph neural networks (HGNNs) have achieved state-of-the-art performance by considering relation heterogeneity and using specialized message functions and aggregation rules. However, existing frameworks for heterogeneous graph learning have limitations in generalizing across diverse heterogeneous graph datasets. Most of these frameworks follow the "pre-train" and "fine-tune" paradigm on the same dataset, which restricts their capacity to adapt to new and unseen data. This raises the question: "Can we generalize heterogeneous graph models to be well-adapted to diverse downstream learning tasks with distribution shifts in both node token sets and relation type heterogeneity?'' To tackle those challenges, we propose HiGPT, a general large graph model with Heterogeneous graph instruction-tuning paradigm. Our framework enables learning from arbitrary heterogeneous graphs without the need for any fine-tuning process from downstream datasets. To handle distribution shifts in heterogeneity, we introduce an in-context heterogeneous graph tokenizer that captures semantic relationships in different heterogeneous graphs, facilitating model adaptation. We incorporate a large corpus of heterogeneity-aware graph instructions into our HiGPT, enabling the model to effectively comprehend complex relation heterogeneity and distinguish between various types of graph tokens. Furthermore, we introduce the Mixture-of-Thought (MoT) instruction augmentation paradigm to mitigate data scarcity by generating diverse and informative instructions. Through comprehensive evaluations, our proposed framework demonstrates exceptional performance in terms of generalization performance.
Temporal Graph Learning (TGL) has become a prevalent technique across diverse real-world applications, especially in domains where data can be represented as a graph and evolves over time. Although TGL has recently seen notable progress in algorithmic solutions, its theoretical foundations remain largely unexplored. This paper aims at bridging this gap by investigating the generalization ability of different TGL algorithms (e.g., GNN-based, RNN-based, and memory-based methods) under the finite-wide over-parameterized regime. We establish the connection between the generalization error of TGL algorithms and "the number of layers/steps" in the GNN-/RNN-based TGL methods and "the feature-label alignment (FLA) score", where FLA can be used as a proxy for the expressive power and explains the performance of memory-based methods. Guided by our theoretical analysis, we propose Simplified-Temporal-Graph-Network, which enjoys a small generalization error, improved overall performance, and lower model complexity. Extensive experiments on real-world datasets demonstrate the effectiveness of our method. Our theoretical findings and proposed algorithm offer essential insights into TGL from a theoretical standpoint, laying the groundwork for the designing practical TGL algorithms in future studies.
Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts. Typically, these topological layouts in modern GNNs are deterministically computed (e.g., attention-based GNNs) or locally sampled (e.g., GraphSage) under heuristic assumptions. In this paper, we for the first time pose that these layouts can be globally sampled via Langevin dynamics following Boltzmann distribution equipped with explicit physical energy, leading to higher feasibility in the physical world. We argue that such a collection of sampled/optimized layouts can capture the wide energy distribution and bring extra expressivity on top of WL-test, therefore easing downstream tasks. As such, we propose Distributional Edge Layouts (DELs) to serve as a complement to a variety of GNNs. DEL is a pre-processing strategy independent of subsequent GNN variants, thus being highly flexible. Experimental results demonstrate that DELs consistently and substantially improve a series of GNN baselines, achieving state-of-the-art performance on multiple datasets.
Graph Convolutional Network (GCN) has exhibited remarkable potential in improving graph-based clustering. To handle the general clustering scenario without a prior graph, these models estimate an initial graph beforehand to apply GCN. Throughout the literature, we have witnessed that 1) most models focus on the initial graph while neglecting the original features. Therefore, the discriminability of the learned representation may be corrupted by a low-quality initial graph; 2) the training procedure lacks effective clustering guidance, which may lead to the incorporation of clustering-irrelevant information into the learned graph. To tackle these problems, the Deep Contrastive Graph Learning (DCGL) model is proposed for general data clustering. Specifically, we establish a pseudo-siamese network, which incorporates auto-encoder with GCN to emphasize both the graph structure and the original features. On this basis, feature-level contrastive learning is introduced to enhance the discriminative capacity, and the relationship between samples and centroids is employed as the clustering-oriented guidance. Afterward, a two-branch graph learning mechanism is designed to extract the local and global structural relationships, which are further embedded into a unified graph under the cluster-level contrastive guidance. Experimental results on several benchmark datasets demonstrate the superiority of DCGL against state-of-the-art algorithms.
The traditional two-stage approach to causal inference first identifies a single causal model (or equivalence class of models), which is then used to answer causal queries. However, this neglects any epistemic model uncertainty. In contrast, Bayesian causal inference does incorporate epistemic uncertainty into query estimates via Bayesian marginalisation (posterior averaging) over all causal models. While principled, this marginalisation over entire causal models, i.e., both causal structures (graphs) and mechanisms, poses a tremendous computational challenge. In this work, we address this challenge by decomposing structure marginalisation into the marginalisation over (i) causal orders and (ii) directed acyclic graphs (DAGs) given an order. We can marginalise the latter in closed form by limiting the number of parents per variable and utilising Gaussian processes to model mechanisms. To marginalise over orders, we use a sampling-based approximation, for which we devise a novel auto-regressive distribution over causal orders (ARCO). Our method outperforms state-of-the-art in structure learning on simulated non-linear additive noise benchmarks, and yields competitive results on real-world data. Furthermore, we can accurately infer interventional distributions and average causal effects.
We present LinkSAGE, an innovative framework that integrates Graph Neural Networks (GNNs) into large-scale personalized job matching systems, designed to address the complex dynamics of LinkedIns extensive professional network. Our approach capitalizes on a novel job marketplace graph, the largest and most intricate of its kind in industry, with billions of nodes and edges. This graph is not merely extensive but also richly detailed, encompassing member and job nodes along with key attributes, thus creating an expansive and interwoven network. A key innovation in LinkSAGE is its training and serving methodology, which effectively combines inductive graph learning on a heterogeneous, evolving graph with an encoder-decoder GNN model. This methodology decouples the training of the GNN model from that of existing Deep Neural Nets (DNN) models, eliminating the need for frequent GNN retraining while maintaining up-to-date graph signals in near realtime, allowing for the effective integration of GNN insights through transfer learning. The subsequent nearline inference system serves the GNN encoder within a real-world setting, significantly reducing online latency and obviating the need for costly real-time GNN infrastructure. Validated across multiple online A/B tests in diverse product scenarios, LinkSAGE demonstrates marked improvements in member engagement, relevance matching, and member retention, confirming its generalizability and practical impact.
Foundation models like ChatGPT and GPT-4 have revolutionized artificial intelligence, exhibiting remarkable abilities to generalize across a wide array of tasks and applications beyond their initial training objectives. However, graph learning has predominantly focused on single-graph models, tailored to specific tasks or datasets, lacking the ability to transfer learned knowledge to different domains. This limitation stems from the inherent complexity and diversity of graph structures, along with the different feature and label spaces specific to graph data. In this paper, we recognize text as an effective unifying medium and employ Text-Attributed Graphs (TAGs) to leverage this potential. We present our UniGraph framework, designed to learn a foundation model for TAGs, which is capable of generalizing to unseen graphs and tasks across diverse domains. Unlike single-graph models that use pre-computed node features of varying dimensions as input, our approach leverages textual features for unifying node representations, even for graphs such as molecular graphs that do not naturally have textual features. We propose a novel cascaded architecture of Language Models (LMs) and Graph Neural Networks (GNNs) as backbone networks. Additionally, we propose the first pre-training algorithm specifically designed for large-scale self-supervised learning on TAGs, based on Masked Graph Modeling. We introduce graph instruction tuning using Large Language Models (LLMs) to enable zero-shot prediction ability. Our comprehensive experiments across various graph learning tasks and domains demonstrate the model's effectiveness in self-supervised representation learning on unseen graphs, few-shot in-context transfer, and zero-shot transfer, even surpassing or matching the performance of GNNs that have undergone supervised training on target datasets.
With the development of foundation models such as large language models, zero-shot transfer learning has become increasingly significant. This is highlighted by the generative capabilities of NLP models like GPT-4, and the retrieval-based approaches of CV models like CLIP, both of which effectively bridge the gap between seen and unseen data. In the realm of graph learning, the continuous emergence of new graphs and the challenges of human labeling also amplify the necessity for zero-shot transfer learning, driving the exploration of approaches that can generalize across diverse graph data without necessitating dataset-specific and label-specific fine-tuning. In this study, we extend such paradigms to zero-shot transferability in graphs by introducing ZeroG, a new framework tailored to enable cross-dataset generalization. Addressing the inherent challenges such as feature misalignment, mismatched label spaces, and negative transfer, we leverage a language model to encode both node attributes and class semantics, ensuring consistent feature dimensions across datasets. We also propose a prompt-based subgraph sampling module that enriches the semantic information and structure information of extracted subgraphs using prompting nodes and neighborhood aggregation, respectively. We further adopt a lightweight fine-tuning strategy that reduces the risk of overfitting and maintains the zero-shot learning efficacy of the language model. The results underscore the effectiveness of our model in achieving significant cross-dataset zero-shot transferability, opening pathways for the development of graph foundation models. Codes and data are available at https://github.com/NineAbyss/ZeroG.
Text-Attributed Graphs (TAGs) are graphs of connected textual documents. Graph models can efficiently learn TAGs, but their training heavily relies on human-annotated labels, which are scarce or even unavailable in many applications. Large language models (LLMs) have recently demonstrated remarkable capabilities in few-shot and zero-shot TAG learning, but they suffer from scalability, cost, and privacy issues. Therefore, in this work, we focus on synergizing LLMs and graph models with their complementary strengths by distilling the power of LLMs to a local graph model on TAG learning. To address the inherent gaps between LLMs (generative models for texts) and graph models (discriminative models for graphs), we propose first to let LLMs teach an interpreter with rich textual rationale and then let a student model mimic the interpreter's reasoning without LLMs' textual rationale. Extensive experiments validate the efficacy of our proposed framework.
Graph-structured data are the commonly used and have wide application scenarios in the real world. For these diverse applications, the vast variety of learning tasks, graph domains, and complex graph learning procedures present challenges for human experts when designing versatile graph learning approaches. Facing these challenges, large language models (LLMs) offer a potential solution due to the extensive knowledge and the human-like intelligence. This paper proposes a novel conceptual prototype for designing versatile graph learning methods with LLMs, with a particular focus on the "where" and "how" perspectives. From the "where" perspective, we summarize four key graph learning procedures, including task definition, graph data feature engineering, model selection and optimization, deployment and serving. We then explore the application scenarios of LLMs in these procedures across a wider spectrum. In the "how" perspective, we align the abilities of LLMs with the requirements of each procedure. Finally, we point out the promising directions that could better leverage the strength of LLMs towards versatile graph learning methods.
Continual learning on graph data has recently attracted paramount attention for its aim to resolve the catastrophic forgetting problem on existing tasks while adapting the sequentially updated model to newly emerged graph tasks. While there have been efforts to summarize progress on continual learning research over Euclidean data, e.g., images and texts, a systematic review of progress in continual learning on graphs, a.k.a, continual graph learning (CGL) or lifelong graph learning, is still demanding. Graph data are far more complex in terms of data structures and application scenarios, making CGL task settings, model designs, and applications extremely challenging. To bridge the gap, we provide a comprehensive review of existing continual graph learning (CGL) algorithms by elucidating the different task settings and categorizing the existing methods based on their characteristics. We compare the CGL methods with traditional continual learning techniques and analyze the applicability of the traditional continual learning techniques to CGL tasks. Additionally, we review the benchmark works that are crucial to CGL research. Finally, we discuss the remaining challenges and propose several future directions. We will maintain an up-to-date GitHub repository featuring a comprehensive list of CGL algorithms, accessible at https://github.com/UConn-DSIS/Survey-of-Continual-Learning-on-Graphs.
Graph plays an important role in representing complex relationships in real-world applications such as social networks, biological data and citation networks. In recent years, Large Language Models (LLMs) have achieved tremendous success in various domains, which makes applying LLMs to graphs particularly appealing. However, directly applying LLMs to graph modalities presents unique challenges due to the discrepancy and mismatch between the graph and text modalities. Hence, to further investigate LLMs' potential for comprehending graph information, we introduce GraphPrompter, a novel framework designed to align graph information with LLMs via soft prompts. Specifically, GraphPrompter consists of two main components: a graph neural network to encode complex graph information and an LLM that effectively processes textual information. Comprehensive experiments on various benchmark datasets under node classification and link prediction tasks demonstrate the effectiveness of our proposed method. The GraphPrompter framework unveils the substantial capabilities of LLMs as predictors in graph-related tasks, enabling researchers to utilize LLMs across a spectrum of real-world graph scenarios more effectively.
Graph Out-of-Distribution (OOD), requiring that models trained on biased data generalize to the unseen test data, has a massive of real-world applications. One of the most mainstream methods is to extract the invariant subgraph by aligning the original and augmented data with the help of environment augmentation. However, these solutions might lead to the loss or redundancy of semantic subgraph and further result in suboptimal generalization. To address this challenge, we propose a unified framework to exploit the Probability of Necessity and Sufficiency to extract the Invariant Substructure (PNSIS). Beyond that, this framework further leverages the spurious subgraph to boost the generalization performance in an ensemble manner to enhance the robustness on the noise data. Specificially, we first consider the data generation process for graph data. Under mild conditions, we show that the invariant subgraph can be extracted by minimizing an upper bound, which is built on the theoretical advance of probability of necessity and sufficiency. To further bridge the theory and algorithm, we devise the PNSIS model, which involves an invariant subgraph extractor for invariant graph learning as well invariant and spurious subgraph classifiers for generalization enhancement. Experimental results demonstrate that our \textbf{PNSIS} model outperforms the state-of-the-art techniques on graph OOD on several benchmarks, highlighting the effectiveness in real-world scenarios.
Graph Neural Networks (GNNs) have demonstrated their effectiveness in various graph learning tasks, yet their reliance on neighborhood aggregation during inference poses challenges for deployment in latency-sensitive applications, such as real-time financial fraud detection. To address this limitation, recent studies have proposed distilling knowledge from teacher GNNs into student Multi-Layer Perceptrons (MLPs) trained on node content, aiming to accelerate inference. However, these approaches often inadequately explore structural information when inferring unseen nodes. To this end, we introduce SimMLP, a Self-supervised framework for learning MLPs on graphs, designed to fully integrate rich structural information into MLPs. Notably, SimMLP is the first MLP-learning method that can achieve equivalence to GNNs in the optimal case. The key idea is to employ self-supervised learning to align the representations encoded by graph context-aware GNNs and neighborhood dependency-free MLPs, thereby fully integrating the structural information into MLPs. We provide a comprehensive theoretical analysis, demonstrating the equivalence between SimMLP and GNNs based on mutual information and inductive bias, highlighting SimMLP's advanced structural learning capabilities. Additionally, we conduct extensive experiments on 20 benchmark datasets, covering node classification, link prediction, and graph classification, to showcase SimMLP's superiority over state-of-the-art baselines, particularly in scenarios involving unseen nodes (e.g., inductive and cold-start node classification) where structural insights are crucial. Our codes are available at: https://github.com/Zehong-Wang/SimMLP.
Graph Laplacian learning, also known as network topology inference, is a problem of great interest to multiple communities. In Gaussian graphical models (GM), graph learning amounts to endowing covariance selection with the Laplacian structure. In graph signal processing (GSP), it is essential to infer the unobserved graph from the outputs of a filtering system. In this paper, we study the problem of learning Cartesian product graphs under Laplacian constraints. The Cartesian graph product is a natural way for modeling higher-order conditional dependencies and is also the key for generalizing GSP to multi-way tensors. We establish statistical consistency for the penalized maximum likelihood estimation (MLE) of a Cartesian product Laplacian, and propose an efficient algorithm to solve the problem. We also extend our method for efficient joint graph learning and imputation in the presence of structural missing values. Experiments on synthetic and real-world datasets demonstrate that our method is superior to previous GSP and GM methods.
This study addresses the limitations of the traditional analysis of message-passing, central to graph learning, by defining {\em \textbf{generalized propagation}} with directed and weighted graphs. The significance manifest in two ways. \textbf{Firstly}, we propose {\em Generalized Propagation Neural Networks} (\textbf{GPNNs}), a framework that unifies most propagation-based graph neural networks. By generating directed-weighted propagation graphs with adjacency function and connectivity function, GPNNs offer enhanced insights into attention mechanisms across various graph models. We delve into the trade-offs within the design space with empirical experiments and emphasize the crucial role of the adjacency function for model expressivity via theoretical analysis. \textbf{Secondly}, we propose the {\em Continuous Unified Ricci Curvature} (\textbf{CURC}), an extension of celebrated {\em Ollivier-Ricci Curvature} for directed and weighted graphs. Theoretically, we demonstrate that CURC possesses continuity, scale invariance, and a lower bound connection with the Dirichlet isoperimetric constant validating bottleneck analysis for GPNNs. We include a preliminary exploration of learned propagation patterns in datasets, a first in the field. We observe an intriguing ``{\em \textbf{decurve flow}}'' - a curvature reduction during training for models with learnable propagation, revealing the evolution of propagation over time and a deeper connection to over-smoothing and bottleneck trade-off.
We propose a novel Spatio-Temporal Graph Neural Network empowered trend analysis approach (ST-GTrend) to perform fleet-level performance degradation analysis for Photovoltaic (PV) power networks. PV power stations have become an integral component to the global sustainable energy production landscape. Accurately estimating the performance of PV systems is critical to their feasibility as a power generation technology and as a financial asset. One of the most challenging problems in assessing the Levelized Cost of Energy (LCOE) of a PV system is to understand and estimate the long-term Performance Loss Rate (PLR) for large fleets of PV inverters. ST-GTrend integrates spatio-temporal coherence and graph attention to separate PLR as a long-term "aging" trend from multiple fluctuation terms in the PV input data. To cope with diverse degradation patterns in timeseries, ST-GTrend adopts a paralleled graph autoencoder array to extract aging and fluctuation terms simultaneously. ST-GTrend imposes flatness and smoothness regularization to ensure the disentanglement between aging and fluctuation. To scale the analysis to large PV systems, we also introduce Para-GTrend, a parallel algorithm to accelerate the training and inference of ST-GTrend. We have evaluated ST-GTrend on three large-scale PV datasets, spanning a time period of 10 years. Our results show that ST-GTrend reduces Mean Absolute Percent Error (MAPE) and Euclidean Distances by 34.74% and 33.66% compared to the SOTA methods. Our results demonstrate that Para-GTrend can speed up ST-GTrend by up to 7.92 times. We further verify the generality and effectiveness of ST-GTrend for trend analysis using financial and economic datasets.
Graph learning is crucial in the fields of bioinformatics, social networks, and chemicals. Although high-order graphlets, such as cycles, are critical to achieving an informative graph representation for node classification, edge prediction, and graph recognition, modeling high-order topological characteristics poses significant computational challenges, restricting its widespread applications in machine learning. To address this limitation, we introduce the concept of \textit{message detouring} to hierarchically characterize cycle representation throughout the entire graph, which capitalizes on the contrast between the shortest and longest pathways within a range of local topologies associated with each graph node. The topological feature representations derived from our message detouring landscape demonstrate comparable expressive power to high-order \textit{Weisfeiler-Lehman} (WL) tests but much less computational demands. In addition to the integration with graph kernel and message passing neural networks, we present a novel message detouring neural network, which uses Transformer backbone to integrate cycle representations across nodes and edges. Aside from theoretical results, experimental results on expressiveness, graph classification, and node classification show message detouring can significantly outperform current counterpart approaches on various benchmark datasets.
Several approaches to graphically representing context-specific relations among jointly distributed categorical variables have been proposed, along with structure learning algorithms. While existing optimization-based methods have limited scalability due to the large number of context-specific models, the constraint-based methods are more prone to error than even constraint-based directed acyclic graph learning algorithms since more relations must be tested. We present an algorithm for learning context-specific models that scales to hundreds of variables. Scalable learning is achieved through a combination of an order-based Markov chain Monte-Carlo search and a novel, context-specific sparsity assumption that is analogous to those typically invoked for directed acyclic graphical models. Unlike previous Markov chain Monte-Carlo search methods, our Markov chain is guaranteed to have the true posterior of the variable orderings as the stationary distribution. To implement the method, we solve a first case of an open problem recently posed by Alon and Balogh. Future work solving increasingly general instances of this problem would allow our methods to learn increasingly dense models. The method is shown to perform well on synthetic data and real world examples, in terms of both accuracy and scalability.
Graph invariant learning (GIL) has been an effective approach to discovering the invariant relationships between graph data and its labels for different graph learning tasks under various distribution shifts. Many recent endeavors of GIL focus on extracting the invariant subgraph from the input graph for prediction as a regularization strategy to improve the generalization performance of graph learning. Despite their success, such methods also have various limitations in obtaining their invariant subgraphs. In this paper, we provide in-depth analyses of the drawbacks of existing works and propose corresponding principles of our invariant subgraph extraction: 1) the sparsity, to filter out the variant features, 2) the softness, for a broader solution space, and 3) the differentiability, for a soundly end-to-end optimization. To meet these principles in one shot, we leverage the Optimal Transport (OT) theory and propose a novel graph attention mechanism called Graph Sinkhorn Attention (GSINA). This novel approach serves as a powerful regularization method for GIL tasks. By GSINA, we are able to obtain meaningful, differentiable invariant subgraphs with controllable sparsity and softness. Moreover, GSINA is a general graph learning framework that could handle GIL tasks of multiple data grain levels. Extensive experiments on both synthetic and real-world datasets validate the superiority of our GSINA, which outperforms the state-of-the-art GIL methods by large margins on both graph-level tasks and node-level tasks. Our code is publicly available at \url{https://github.com/dingfangyu/GSINA}.