Graph Neural Networks (GNNs) are widely used as the engine for various graph-related tasks, with their effectiveness in analyzing graph-structured data. However, training robust GNNs often demands abundant labeled data, which is a critical bottleneck in real-world applications. This limitation severely impedes progress in Graph Anomaly Detection (GAD), where anomalies are inherently rare, costly to label, and may actively camouflage their patterns to evade detection. To address these problems, we propose Context Refactoring Contrast (CRoC), a simple yet effective framework that trains GNNs for GAD by jointly leveraging limited labeled and abundant unlabeled data. Different from previous works, CRoC exploits the class imbalance inherent in GAD to refactor the context of each node, which builds augmented graphs by recomposing the attributes of nodes while preserving their interaction patterns. Furthermore, CRoC encodes heterogeneous relations separately and integrates them into the message-passing process, enhancing the model's capacity to capture complex interaction semantics. These operations preserve node semantics while encouraging robustness to adversarial camouflage, enabling GNNs to uncover intricate anomalous cases. In the training stage, CRoC is further integrated with the contrastive learning paradigm. This allows GNNs to effectively harness unlabeled data during joint training, producing richer, more discriminative node embeddings. CRoC is evaluated on seven real-world GAD datasets with varying scales. Extensive experiments demonstrate that CRoC achieves up to 14% AUC improvement over baseline GNNs and outperforms state-of-the-art GAD methods under limited-label settings.

Continual Graph Learning(CGL)focuses on acquiring new knowledge while retaining previously learned information, essential for real-world graph applications. Current methods grapple with two main issues:1) The Stability-Plasticity Dilemma: Replay-based methods often create an imbalance between the Dilemma, while incurring significant storage costs.2) The Resource-Heavy Pre-training: Leading replay-free methods critically depend on extensively pre-trained backbones, this reliance imposes a substantial resource burden.In this paper, we argue that the key to overcoming these challenges lies not in replaying data or fine-tuning the entire network, but in dynamically modulating the internal computational flow of a frozen backbone. We posit that lightweight, task-specific modules can effectively steer a GNN's reasoning process. Motivated by this insight, we propose Task-Aware Adaptive Modulation(TAAM), a replay-free, resource-efficient approach that charts a new path for navigating the stability-plasticity dilemma. TAAM's core is its Neural Synapse Modulators(NSM), which are trained and then frozen for each task to store expert knowledge. A pivotal prototype-guided strategy governs these modulators: 1) For training, it initializes a new NSM by deep-copying from a similar past modulator to boost knowledge transfer. 2) For inference, it selects the most relevant frozen NSM for each task. These NSMs insert into a frozen GNN backbone to perform fine-grained, node-attentive modulation of its internal flow-different from the static perturbations of prior methods. Extensive experiments show that TAAM comprehensively outperforms state-of-the-art methods across six GCIL benchmark datasets. The code will be released upon acceptance of the paper.

Molecular property prediction is essential for applications such as drug discovery and toxicity assessment. While Graph Neural Networks (GNNs) have shown promising results by modeling molecules as molecular graphs, their reliance on data-driven learning limits their ability to generalize, particularly in the presence of data imbalance and diverse molecular substructures. Existing methods often overlook the varying contributions of different substructures to molecular properties, treating them uniformly. To address these challenges, we propose ASE-Mol, a novel GNN-based framework that leverages a Mixture-of-Experts (MoE) approach for molecular property prediction. ASE-Mol incorporates BRICS decomposition and significant substructure awareness to dynamically identify positive and negative substructures. By integrating a MoE architecture, it reduces the adverse impact of negative motifs while improving adaptability to positive motifs. Experimental results on eight benchmark datasets demonstrate that ASE-Mol achieves state-of-the-art performance, with significant improvements in both accuracy and interpretability.

Organic Solar Cells (OSCs) are a promising technology for sustainable energy production. However, the identification of molecules with desired OSC properties typically involves laborious experimental research. To accelerate progress in the field, it is crucial to develop machine learning models capable of accurately predicting the properties of OSC molecules. While graph representation learning has demonstrated success in molecular property prediction, it remains underexplored for OSC-specific tasks. Existing methods fail to capture the unique structural features of OSC molecules, particularly the intricate ring systems that critically influence OSC properties, leading to suboptimal performance. To fill the gap, we present RingFormer, a novel graph transformer framework specially designed to capture both atom and ring level structural patterns in OSC molecules. RingFormer constructs a hierarchical graph that integrates atomic and ring structures and employs a combination of local message passing and global attention mechanisms to generate expressive graph representations for accurate OSC property prediction. We evaluate RingFormer's effectiveness on five curated OSC molecule datasets through extensive experiments. The results demonstrate that RingFormer consistently outperforms existing methods, achieving a 22.77% relative improvement over the nearest competitor on the CEPDB dataset.

Graph neural networks (GNNs) are gaining popularity for processing graph-structured data. In real-world scenarios, graph data within the same dataset can vary significantly in scale. This variability leads to depth-sensitivity, where the optimal depth of GNN layers depends on the scale of the graph data. Empirically, fewer layers are sufficient for message passing in smaller graphs, while larger graphs typically require deeper networks to capture long-range dependencies and global features. However, existing methods generally use a fixed number of GNN layers to generate representations for all graphs, overlooking the depth-sensitivity issue in graph structure data. To address this challenge, we propose the depth adaptive mixture of expert (DA-MoE) method, which incorporates two main improvements to GNN backbone: \textbf{1)} DA-MoE employs different GNN layers, each considered an expert with its own parameters. Such a design allows the model to flexibly aggregate information at different scales, effectively addressing the depth-sensitivity issue in graph data. \textbf{2)} DA-MoE utilizes GNN to capture the structural information instead of the linear projections in the gating network. Thus, the gating network enables the model to capture complex patterns and dependencies within the data. By leveraging these improvements, each expert in DA-MoE specifically learns distinct graph patterns at different scales. Furthermore, comprehensive experiments on the TU dataset and open graph benchmark (OGB) have shown that DA-MoE consistently surpasses existing baselines on various tasks, including graph, node, and link-level analyses. The code are available at \url{https://github.com/Celin-Yao/DA-MoE}.

Graph unlearning technology has become increasingly important since the advent of the `right to be forgotten' and the growing concerns about the privacy and security of artificial intelligence. Graph unlearning aims to quickly eliminate the effects of specific data on graph neural networks (GNNs). However, most existing deterministic graph unlearning frameworks follow a balanced partition-submodel training-aggregation paradigm, resulting in a lack of structural information between subgraph neighborhoods and redundant unlearning parameter calculations. To address this issue, we propose a novel Graph Structure Mapping Unlearning paradigm (GSMU) and a novel method based on it named Community-centric Graph Eraser (CGE). CGE maps community subgraphs to nodes, thereby enabling the reconstruction of a node-level unlearning operation within a reduced mapped graph. CGE makes the exponential reduction of both the amount of training data and the number of unlearning parameters. Extensive experiments conducted on five real-world datasets and three widely used GNN backbones have verified the high performance and efficiency of our CGE method, highlighting its potential in the field of graph unlearning.

Class imbalance is prevalent in real-world node classification tasks and poses great challenges for graph learning models. Most existing studies are rooted in a class-rebalancing (CR) perspective and address class imbalance with class-wise reweighting or resampling. In this work, we approach the root cause of class-imbalance bias from an topological paradigm. Specifically, we theoretically reveal two fundamental phenomena in the graph topology that greatly exacerbate the predictive bias stemming from class imbalance. On this basis, we devise a lightweight topological augmentation framework BAT to mitigate the class-imbalance bias without class rebalancing. Being orthogonal to CR, BAT can function as an efficient plug-and-play module that can be seamlessly combined with and significantly boost existing CR techniques. Systematic experiments on real-world imbalanced graph learning tasks show that BAT can deliver up to 46.27% performance gain and up to 72.74% bias reduction over existing techniques. Code, examples, and documentations are available at https://github.com/ZhiningLiu1998/BAT.

Graph Neural Networks (GNNs) have excelled in learning from graph-structured data, especially in understanding the relationships within a single graph, i.e., intra-graph relationships. Despite their successes, GNNs are limited by neglecting the context of relationships across graphs, i.e., inter-graph relationships. Recognizing the potential to extend this capability, we introduce Relating-Up, a plug-and-play module that enhances GNNs by exploiting inter-graph relationships. This module incorporates a relation-aware encoder and a feedback training strategy. The former enables GNNs to capture relationships across graphs, enriching relation-aware graph representation through collective context. The latter utilizes a feedback loop mechanism for the recursively refinement of these representations, leveraging insights from refining inter-graph dynamics to conduct feedback loop. The synergy between these two innovations results in a robust and versatile module. Relating-Up enhances the expressiveness of GNNs, enabling them to encapsulate a wider spectrum of graph relationships with greater precision. Our evaluations across 16 benchmark datasets demonstrate that integrating Relating-Up into GNN architectures substantially improves performance, positioning Relating-Up as a formidable choice for a broad spectrum of graph representation learning tasks.

Graph Neural Networks (GNNs) are widely used for graph representation learning. Despite its prevalence, GNN suffers from two drawbacks in the graph classification task, the neglect of graph-level relationships, and the generalization issue. Each graph is treated separately in GNN message passing/graph pooling, and existing methods to address overfitting operate on each individual graph. This makes the graph representations learnt less effective in the downstream classification. In this paper, we propose a Class-Aware Representation rEfinement (CARE) framework for the task of graph classification. CARE computes simple yet powerful class representations and injects them to steer the learning of graph representations towards better class separability. CARE is a plug-and-play framework that is highly flexible and able to incorporate arbitrary GNN backbones without significantly increasing the computational cost. We also theoretically prove that CARE has a better generalization upper bound than its GNN backbone through Vapnik-Chervonenkis (VC) dimension analysis. Our extensive experiments with 10 well-known GNN backbones on 9 benchmark datasets validate the superiority and effectiveness of CARE over its GNN counterparts.

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.