Many graph representation learning (GRL) problems are dynamic, with millions of edges added or removed per second. A fundamental workload in this setting is dynamic link prediction: using a history of graph updates to predict whether a given pair of vertices will become connected. Recent schemes for link prediction in such dynamic settings employ Transformers, modeling individual graph updates as single tokens. In this work, we propose HOT: a model that enhances this line of works by harnessing higher-order (HO) graph structures; specifically, k-hop neighbors and more general subgraphs containing a given pair of vertices. Harnessing such HO structures by encoding them into the attention matrix of the underlying Transformer results in higher accuracy of link prediction outcomes, but at the expense of increased memory pressure. To alleviate this, we resort to a recent class of schemes that impose hierarchy on the attention matrix, significantly reducing memory footprint. The final design offers a sweetspot between high accuracy and low memory utilization. HOT outperforms other dynamic GRL schemes, for example achieving 9%, 7%, and 15% higher accuracy than - respectively - DyGFormer, TGN, and GraphMixer, for the MOOC dataset. Our design can be seamlessly extended towards other dynamic GRL workloads.
Graph Neural Networks (GNNs) play a crucial role in various fields. However, most existing deep graph learning frameworks assume pre-stored static graphs and do not support training on graph streams. In contrast, many real-world graphs are dynamic and contain time domain information. We introduce GNNFlow, a distributed framework that enables efficient continuous temporal graph representation learning on dynamic graphs on multi-GPU machines. GNNFlow introduces an adaptive time-indexed block-based data structure that effectively balances memory usage with graph update and sampling operation efficiency. It features a hybrid GPU-CPU graph data placement for rapid GPU-based temporal neighborhood sampling and kernel optimizations for enhanced sampling processes. A dynamic GPU cache for node and edge features is developed to maximize cache hit rates through reuse and restoration strategies. GNNFlow supports distributed training across multiple machines with static scheduling to ensure load balance. We implement GNNFlow based on DGL and PyTorch. Our experimental results show that GNNFlow provides up to 21.1x faster continuous learning than existing systems.
Training on large-scale graphs has achieved remarkable results in graph representation learning, but its cost and storage have attracted increasing concerns. Existing graph condensation methods primarily focus on optimizing the feature matrices of condensed graphs while overlooking the impact of the structure information from the original graphs. To investigate the impact of the structure information, we conduct analysis from the spectral domain and empirically identify substantial Laplacian Energy Distribution (LED) shifts in previous works. Such shifts lead to poor performance in cross-architecture generalization and specific tasks, including anomaly detection and link prediction. In this paper, we propose a novel Structure-broadcasting Graph Dataset Distillation (SGDD) scheme for broadcasting the original structure information to the generation of the synthetic one, which explicitly prevents overlooking the original structure information. Theoretically, the synthetic graphs by SGDD are expected to have smaller LED shifts than previous works, leading to superior performance in both cross-architecture settings and specific tasks. We validate the proposed SGDD across 9 datasets and achieve state-of-the-art results on all of them: for example, on the YelpChi dataset, our approach maintains 98.6% test accuracy of training on the original graph dataset with 1,000 times saving on the scale of the graph. Moreover, we empirically evaluate there exist 17.6% ~ 31.4% reductions in LED shift crossing 9 datasets. Extensive experiments and analysis verify the effectiveness and necessity of the proposed designs. The code is available in the GitHub repository: https://github.com/RingBDStack/SGDD.
As a powerful framework for graph representation learning, Graph Neural Networks (GNNs) have garnered significant attention in recent years. However, to the best of our knowledge, there has been no formal analysis of the logical expressiveness of GNNs as Boolean node classifiers over multi-relational graphs, where each edge carries a specific relation type. In this paper, we investigate $\mathcal{FOC}_2$, a fragment of first-order logic with two variables and counting quantifiers. On the negative side, we demonstrate that the R$^2$-GNN architecture, which extends the local message passing GNN by incorporating global readout, fails to capture $\mathcal{FOC}_2$ classifiers in the general case. Nevertheless, on the positive side, we establish that R$^2$-GNNs models are equivalent to $\mathcal{FOC}_2$ classifiers under certain restricted yet reasonable scenarios. To address the limitations of R$^2$-GNNs regarding expressiveness, we propose a simple graph transformation technique, akin to a preprocessing step, which can be executed in linear time. This transformation enables R$^2$-GNNs to effectively capture any $\mathcal{FOC}_2$ classifiers when applied to the "transformed" input graph. Moreover, we extend our analysis of expressiveness and graph transformation to temporal graphs, exploring several temporal GNN architectures and providing an expressiveness hierarchy for them. To validate our findings, we implement R$^2$-GNNs and the graph transformation technique and conduct empirical tests in node classification tasks against various well-known GNN architectures that support multi-relational or temporal graphs. Our experimental results consistently demonstrate that R$^2$-GNN with the graph transformation outperforms the baseline methods on both synthetic and real-world datasets
Graph neural networks have emerged as a powerful tool for graph representation learning, but their performance heavily relies on abundant task-specific supervision. To reduce labeling requirement, the "pre-train, prompt" paradigms have become increasingly common. However, existing study of prompting on graphs is limited, lacking a universal treatment to appeal to different downstream tasks. In this paper, we propose GraphPrompt, a novel pre-training and prompting framework on graphs. GraphPrompt not only unifies pre-training and downstream tasks into a common task template but also employs a learnable prompt to assist a downstream task in locating the most relevant knowledge from the pre-trained model in a task-specific manner. To further enhance GraphPrompt in these two stages, we extend it into GraphPrompt+ with two major enhancements. First, we generalize several popular graph pre-training tasks beyond simple link prediction to broaden the compatibility with our task template. Second, we propose a more generalized prompt design that incorporates a series of prompt vectors within every layer of the pre-trained graph encoder, in order to capitalize on the hierarchical information across different layers beyond just the readout layer. Finally, we conduct extensive experiments on five public datasets to evaluate and analyze GraphPrompt and GraphPrompt+.
Cycles are fundamental elements in graph-structured data and have demonstrated their effectiveness in enhancing graph learning models. To encode such information into a graph learning framework, prior works often extract a summary quantity, ranging from the number of cycles to the more sophisticated persistence diagram summaries. However, more detailed information, such as which edges are encoded in a cycle, has not yet been used in graph neural networks. In this paper, we make one step towards addressing this gap, and propose a structure encoding module, called CycleNet, that encodes cycle information via edge structure encoding in a permutation invariant manner. To efficiently encode the space of all cycles, we start with a cycle basis (i.e., a minimal set of cycles generating the cycle space) which we compute via the kernel of the 1-dimensional Hodge Laplacian of the input graph. To guarantee the encoding is invariant w.r.t. the choice of cycle basis, we encode the cycle information via the orthogonal projector of the cycle basis, which is inspired by BasisNet proposed by Lim et al. We also develop a more efficient variant which however requires that the input graph has a unique shortest cycle basis. To demonstrate the effectiveness of the proposed module, we provide some theoretical understandings of its expressive power. Moreover, we show via a range of experiments that networks enhanced by our CycleNet module perform better in various benchmarks compared to several existing SOTA models.
Object categories are typically organized into a multi-granularity taxonomic hierarchy. When classifying categories at different hierarchy levels, traditional uni-modal approaches focus primarily on image features, revealing limitations in complex scenarios. Recent studies integrating Vision-Language Models (VLMs) with class hierarchies have shown promise, yet they fall short of fully exploiting the hierarchical relationships. These efforts are constrained by their inability to perform effectively across varied granularity of categories. To tackle this issue, we propose a novel framework (HGCLIP) that effectively combines CLIP with a deeper exploitation of the Hierarchical class structure via Graph representation learning. We explore constructing the class hierarchy into a graph, with its nodes representing the textual or image features of each category. After passing through a graph encoder, the textual features incorporate hierarchical structure information, while the image features emphasize class-aware features derived from prototypes through the attention mechanism. Our approach demonstrates significant improvements on 11 diverse visual recognition benchmarks. Our codes are fully available at https://github.com/richard-peng-xia/HGCLIP.
Graph pooling has been increasingly recognized as crucial for Graph Neural Networks (GNNs) to facilitate hierarchical graph representation learning. Existing graph pooling methods commonly consist of two stages: selecting top-ranked nodes and discarding the remaining to construct coarsened graph representations. However, this paper highlights two key issues with these methods: 1) The process of selecting nodes to discard frequently employs additional Graph Convolutional Networks or Multilayer Perceptrons, lacking a thorough evaluation of each node's impact on the final graph representation and subsequent prediction tasks. 2) Current graph pooling methods tend to directly discard the noise segment (dropped) of the graph without accounting for the latent information contained within these elements. To address the first issue, we introduce a novel Graph Explicit Pooling (GrePool) method, which selects nodes by explicitly leveraging the relationships between the nodes and final representation vectors crucial for classification. The second issue is addressed using an extended version of GrePool (i.e., GrePool+), which applies a uniform loss on the discarded nodes. This addition is designed to augment the training process and improve classification accuracy. Furthermore, we conduct comprehensive experiments across 12 widely used datasets to validate our proposed method's effectiveness, including the Open Graph Benchmark datasets. Our experimental results uniformly demonstrate that GrePool outperforms 14 baseline methods for most datasets. Likewise, implementing GrePool+ enhances GrePool's performance without incurring additional computational costs.
Graph representation learning is fundamental for analyzing graph-structured data. Exploring invariant graph representations remains a challenge for most existing graph representation learning methods. In this paper, we propose a cross-view graph consistency learning (CGCL) method that learns invariant graph representations for link prediction. First, two complementary augmented views are derived from an incomplete graph structure through a bidirectional graph structure augmentation scheme. This augmentation scheme mitigates the potential information loss that is commonly associated with various data augmentation techniques involving raw graph data, such as edge perturbation, node removal, and attribute masking. Second, we propose a CGCL model that can learn invariant graph representations. A cross-view training scheme is proposed to train the proposed CGCL model. This scheme attempts to maximize the consistency information between one augmented view and the graph structure reconstructed from the other augmented view. Furthermore, we offer a comprehensive theoretical CGCL analysis. This paper empirically and experimentally demonstrates the effectiveness of the proposed CGCL method, achieving competitive results on graph datasets in comparisons with several state-of-the-art algorithms.
While graph convolution based methods have become the de-facto standard for graph representation learning, their applications to disease prediction tasks remain quite limited, particularly in the classification of neurodevelopmental and neurodegenerative brain disorders. In this paper, we introduce an aggregator normalization graph convolutional network by leveraging aggregation in graph sampling, as well as skip connections and identity mapping. The proposed model learns discriminative graph node representations by incorporating both imaging and non-imaging features into the graph nodes and edges, respectively, with the aim of augmenting predictive capabilities and providing a holistic perspective on the underlying mechanisms of brain disorders. Skip connections enable the direct flow of information from the input features to later layers of the network, while identity mapping helps maintain the structural information of the graph during feature learning. We benchmark our model against several recent baseline methods on two large datasets, Autism Brain Imaging Data Exchange (ABIDE) and Alzheimer's Disease Neuroimaging Initiative (ADNI), for the prediction of autism spectrum disorder and Alzheimer's disease, respectively. Experimental results demonstrate the competitive performance of our approach in comparison with recent baselines in terms of several evaluation metrics, achieving relative improvements of 50% and 13.56% in classification accuracy over graph convolutional networks on ABIDE and ADNI, respectively.
The principal benefit of unsupervised representation learning is that a pre-trained model can be fine-tuned where data or labels are scarce. Existing approaches for graph representation learning are domain specific, maintaining consistent node and edge features across the pre-training and target datasets. This has precluded transfer to multiple domains. We present Topology Only Pre-Training (ToP), a graph pre-training method based on node and edge feature exclusion. We show positive transfer on evaluation datasets from multiple domains, including domains not present in pre-training data, running directly contrary to assumptions made in contemporary works. On 75% of experiments, ToP models perform significantly $p \leq 0.01$ better than a supervised baseline. Performance is significantly positive on 85.7% of tasks when node and edge features are used in fine-tuning. We further show that out-of-domain topologies can produce more useful pre-training than in-domain. Under ToP we show better transfer from non-molecule pre-training, compared to molecule pre-training, on 79% of molecular benchmarks. Against the limited set of other generalist graph models ToP performs strongly, including against models with many orders of magnitude larger. These findings show that ToP opens broad areas of research in both transfer learning on scarcely populated graph domains and in graph foundation models.
Temporal graph representation learning aims to generate low-dimensional dynamic node embeddings to capture temporal information as well as structural and property information. Current representation learning methods for temporal networks often focus on capturing fine-grained information, which may lead to the model capturing random noise instead of essential semantic information. While graph contrastive learning has shown promise in dealing with noise, it only applies to static graphs or snapshots and may not be suitable for handling time-dependent noise. To alleviate the above challenge, we propose a novel Temporal Graph representation learning with Adaptive augmentation Contrastive (TGAC) model. The adaptive augmentation on the temporal graph is made by combining prior knowledge with temporal information, and the contrastive objective function is constructed by defining the augmented inter-view contrast and intra-view contrast. To complement TGAC, we propose three adaptive augmentation strategies that modify topological features to reduce noise from the network. Our extensive experiments on various real networks demonstrate that the proposed model outperforms other temporal graph representation learning methods.
The expressivity of Graph Neural Networks (GNNs) has been studied broadly in recent years to reveal the design principles for more powerful GNNs. Graph canonization is known as a typical approach to distinguish non-isomorphic graphs, yet rarely adopted when developing expressive GNNs. This paper proposes to maximize the expressivity of GNNs by graph canonization, then the power of such GNNs is studies from the perspective of model stability. A stable GNN will map similar graphs to close graph representations in the vectorial space, and the stability of GNNs is critical to generalize their performance to unseen graphs. We theoretically reveal the trade-off of expressivity and stability in graph-canonization-enhanced GNNs. Then we introduce a notion of universal graph canonization as the general solution to address the trade-off and characterize a widely applicable sufficient condition to solve the universal graph canonization. A comprehensive set of experiments demonstrates the effectiveness of the proposed method. In many popular graph benchmark datasets, graph canonization successfully enhances GNNs and provides highly competitive performance, indicating the capability and great potential of proposed method in general graph representation learning. In graph datasets where the sufficient condition holds, GNNs enhanced by universal graph canonization consistently outperform GNN baselines and successfully improve the SOTA performance up to $31\%$, providing the optimal solution to numerous challenging real-world graph analytical tasks like gene network representation learning in bioinformatics.
The human brain can be considered as complex networks, composed of various regions that continuously exchange their information with each other, forming the brain network graph, from which nodes and edges are extracted using resting-state functional magnetic resonance imaging (rs-fMRI). Therefore, this graph can potentially depict abnormal patterns that have emerged under the influence of brain disorders. So far, numerous studies have attempted to find embeddings for brain network graphs and subsequently classify samples with brain disorders from healthy ones, which include limitations such as: not considering the relationship between samples, not utilizing phenotype information, lack of temporal analysis, using static functional connectivity (FC) instead of dynamic ones and using a fixed graph structure. We propose a hierarchical dynamic graph representation learning (HDGL) model, which is the first model designed to address all the aforementioned challenges. HDGL consists of two levels, where at the first level, it constructs brain network graphs and learns their spatial and temporal embeddings, and at the second level, it forms population graphs and performs classification after embedding learning. Furthermore, based on how these two levels are trained, four methods have been introduced, some of which are suggested for reducing memory complexity. We evaluated the performance of the proposed model on the ABIDE and ADHD-200 datasets, and the results indicate the improvement of this model compared to several state-of-the-art models in terms of various evaluation metrics.
Infrared and visible image fusion aims to extract complementary features to synthesize a single fused image. Many methods employ convolutional neural networks (CNNs) to extract local features due to its translation invariance and locality. However, CNNs fail to consider the image's non-local self-similarity (NLss), though it can expand the receptive field by pooling operations, it still inevitably leads to information loss. In addition, the transformer structure extracts long-range dependence by considering the correlativity among all image patches, leading to information redundancy of such transformer-based methods. However, graph representation is more flexible than grid (CNN) or sequence (transformer structure) representation to address irregular objects, and graph can also construct the relationships among the spatially repeatable details or texture with far-space distance. Therefore, to address the above issues, it is significant to convert images into the graph space and thus adopt graph convolutional networks (GCNs) to extract NLss. This is because the graph can provide a fine structure to aggregate features and propagate information across the nearest vertices without introducing redundant information. Concretely, we implement a cascaded NLss extraction pattern to extract NLss of intra- and inter-modal by exploring interactions of different image pixels in intra- and inter-image positional distance. We commence by preforming GCNs on each intra-modal to aggregate features and propagate information to extract independent intra-modal NLss. Then, GCNs are performed on the concatenate intra-modal NLss features of infrared and visible images, which can explore the cross-domain NLss of inter-modal to reconstruct the fused image. Ablation studies and extensive experiments illustrates the effectiveness and superiority of the proposed method on three datasets.
The paradigm of vertical federated learning (VFL), where institutions collaboratively train machine learning models via combining each other's local feature or label information, has achieved great success in applications to financial risk management (FRM). The surging developments of graph representation learning (GRL) have opened up new opportunities for FRM applications under FL via efficiently utilizing the graph-structured data generated from underlying transaction networks. Meanwhile, transaction information is often considered highly sensitive. To prevent data leakage during training, it is critical to develop FL protocols with formal privacy guarantees. In this paper, we present an end-to-end GRL framework in the VFL setting called VESPER, which is built upon a general privatization scheme termed perturbed message passing (PMP) that allows the privatization of many popular graph neural architectures.Based on PMP, we discuss the strengths and weaknesses of specific design choices of concrete graph neural architectures and provide solutions and improvements for both dense and sparse graphs. Extensive empirical evaluations over both public datasets and an industry dataset demonstrate that VESPER is capable of training high-performance GNN models over both sparse and dense graphs under reasonable privacy budgets.
Graph pooling methods have been widely used on downsampling graphs, achieving impressive results on multiple graph-level tasks like graph classification and graph generation. An important line called node dropping pooling aims at exploiting learnable scoring functions to drop nodes with comparatively lower significance scores. However, existing node dropping methods suffer from two limitations: (1) for each pooled node, these models struggle to capture long-range dependencies since they mainly take GNNs as the backbones; (2) pooling only the highest-scoring nodes tends to preserve similar nodes, thus discarding the affluent information of low-scoring nodes. To address these issues, we propose a Graph Transformer Pooling method termed GTPool, which introduces Transformer to node dropping pooling to efficiently capture long-range pairwise interactions and meanwhile sample nodes diversely. Specifically, we design a scoring module based on the self-attention mechanism that takes both global context and local context into consideration, measuring the importance of nodes more comprehensively. GTPool further utilizes a diversified sampling method named Roulette Wheel Sampling (RWS) that is able to flexibly preserve nodes across different scoring intervals instead of only higher scoring nodes. In this way, GTPool could effectively obtain long-range information and select more representative nodes. Extensive experiments on 11 benchmark datasets demonstrate the superiority of GTPool over existing popular graph pooling methods.
Graph data widely exists in real life, with large amounts of data and complex structures. It is necessary to map graph data to low-dimensional embedding. Graph classification, a critical graph task, mainly relies on identifying the important substructures within the graph. At present, some graph classification methods do not combine the multi-granularity characteristics of graph data. This lack of granularity distinction in modeling leads to a conflation of key information and false correlations within the model. So, achieving the desired goal of a credible and interpretable model becomes challenging. This paper proposes a causal disentangled multi-granularity graph representation learning method (CDM-GNN) to solve this challenge. The CDM-GNN model disentangles the important substructures and bias parts within the graph from a multi-granularity perspective. The disentanglement of the CDM-GNN model reveals important and bias parts, forming the foundation for its classification task, specifically, model interpretations. The CDM-GNN model exhibits strong classification performance and generates explanatory outcomes aligning with human cognitive patterns. In order to verify the effectiveness of the model, this paper compares the three real-world datasets MUTAG, PTC, and IMDM-M. Six state-of-the-art models, namely GCN, GAT, Top-k, ASAPool, SUGAR, and SAT are employed for comparison purposes. Additionally, a qualitative analysis of the interpretation results is conducted.
Graph Contrastive Learning (GCL) has demonstrated remarkable effectiveness in learning representations on graphs in recent years. To generate ideal augmentation views, the augmentation generation methods should preserve essential information while discarding less relevant details for downstream tasks. However, current augmentation methods usually involve random topology corruption in the spatial domain, which fails to adequately address information spread across different frequencies in the spectral domain. Our preliminary study highlights this issue, demonstrating that spatial random perturbations impact all frequency bands almost uniformly. Given that task-relevant information typically resides in specific spectral regions that vary across graphs, this one-size-fits-all approach can pose challenges. We argue that indiscriminate spatial random perturbation might unintentionally weaken task-relevant information, reducing its effectiveness. To tackle this challenge, we propose applying perturbations selectively, focusing on information specific to different frequencies across diverse graphs. In this paper, we present GASSER, a model that applies tailored perturbations to specific frequencies of graph structures in the spectral domain, guided by spectral hints. Through extensive experimentation and theoretical analysis, we demonstrate that the augmentation views generated by GASSER are adaptive, controllable, and intuitively aligned with the homophily ratios and spectrum of graph structures.
In clinical artificial intelligence (AI), graph representation learning, mainly through graph neural networks (GNNs), stands out for its capability to capture intricate relationships within structured clinical datasets. With diverse data -- from patient records to imaging -- GNNs process data holistically by viewing modalities as nodes interconnected by their relationships. Graph AI facilitates model transfer across clinical tasks, enabling models to generalize across patient populations without additional parameters or minimal re-training. However, the importance of human-centered design and model interpretability in clinical decision-making cannot be overstated. Since graph AI models capture information through localized neural transformations defined on graph relationships, they offer both an opportunity and a challenge in elucidating model rationale. Knowledge graphs can enhance interpretability by aligning model-driven insights with medical knowledge. Emerging graph models integrate diverse data modalities through pre-training, facilitate interactive feedback loops, and foster human-AI collaboration, paving the way to clinically meaningful predictions.