Graph fraud detection (GFD) has rapidly advanced in protecting online services by identifying malicious fraudsters. Recent supervised GFD research highlights that heterophilic connections between fraudster and user greatly impacts detection performance, where the fraudsters tend to camouflage themselves by building more connections to benign users. Despite their promising performance, their label reliance limits its application in unsupervised scenarios; Additionally, accurately capturing complex and diverse heterophily patterns without labels poses a further challenge. Therefore, we propose a Heterophily-guided Unsupervised Graph fraud dEtection approach (HUGE) for unsupervised GFD, which contains two essential components: a heterophily estimation module and an alignment-based fraud detection module. In the heterophily estimation module, we design a novel unsupervised heterophily metric called HALO, which captures the critical graph properties for GFD, enabling its outstanding ability to estimate heterophily with attributes. In the alignment-based fraud detection module, we develop a joint MLP-GNN architecture with ranking loss and asymmetric alignment loss. The ranking loss aligns the predicted fraud score with the relative order of HALO, providing an extra robustness guarantee by comparing heterophily between non-adjacent nodes. Moreover, the asymmetric alignment loss effectively utilizes structural information to alleviate the feature-smooth effects. Extensive experiments on six datasets demonstrate that HUGE consistently outperforms competitors, showcasing its effectiveness and robustness.

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs), achieve state-of-the-art results by effectively deriving features from molecular structures. However, these methods often overlook decades of accumulated semantic and contextual knowledge. Recent advancements in large language models (LLMs) demonstrate remarkable reasoning abilities and prior knowledge across scientific domains, leading us to hypothesize that LLMs can generate rich molecular representations when guided to reason in multiple perspectives. To address these gaps, we propose M^2LLM, a multi-view framework that integrates three perspectives: the molecular structure view, the molecular task view, and the molecular rules view. These views are fused dynamically to adapt to task requirements, and experiments demonstrate that M^2LLM achieves state-of-the-art performance on multiple benchmarks across classification and regression tasks. Moreover, we demonstrate that representation derived from LLM achieves exceptional performance by leveraging two core functionalities: the generation of molecular embeddings through their encoding capabilities and the curation of molecular features through advanced reasoning processes.

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies have explored the integration of MRL with LLMs and achieved promising results. However, the increasing availability of diverse LLMs and molecular structure encoders has significantly expanded the model space, presenting major challenges for benchmarking. Currently, there is no LLM framework that supports both flexible molecular input formats and dynamic architectural switching. To address these challenges, reduce redundant coding, and ensure fair model comparison, we propose ModuLM, a framework designed to support flexible LLM-based model construction and diverse molecular representations. ModuLM provides a rich suite of modular components, including 8 types of 2D molecular graph encoders, 11 types of 3D molecular conformation encoders, 7 types of interaction layers, and 7 mainstream LLM backbones. Owing to its highly flexible model assembly mechanism, ModuLM enables the dynamic construction of over 50,000 distinct model configurations. In addition, we provide comprehensive benchmark results to demonstrate the effectiveness of ModuLM in supporting LLM-based MRL tasks.

Graph representation learning (GRL) is critical for graph-structured data analysis. However, most of the existing graph neural networks (GNNs) heavily rely on labeling information, which is normally expensive to obtain in the real world. Although some existing works aim to effectively learn graph representations in an unsupervised manner, they suffer from certain limitations, such as the heavy reliance on monotone contrastiveness and limited scalability. To overcome the aforementioned problems, in light of the recent advancements in graph contrastive learning, we introduce a novel self-supervised GRL algorithm via graph contrastive adjusted zooming, namely, G-Zoom, to learn node representations by leveraging the proposed adjusted zooming scheme. Specifically, this mechanism enables G-Zoom to explore and extract self-supervision signals from a graph from multiple scales: micro (i.e., node level), meso (i.e., neighborhood level), and macro (i.e., subgraph level). First, we generate two augmented views of the input graph via two different graph augmentations. Then, we establish three different contrastiveness on the above three scales progressively, from node, neighboring, to subgraph level, where we maximize the agreement between graph representations across scales. While we can extract valuable clues from a given graph on the micro and macro perspectives, the neighboring-level contrastiveness offers G-Zoom the capability of a customizable option based on our adjusted zooming scheme to manually choose an optimal viewpoint that lies between the micro and macro perspectives to better understand the graph data. In addition, to make our model scalable to large graphs, we use a parallel graph diffusion approach to decouple model training from the graph size. We have conducted extensive experiments on real-world datasets, and the results demonstrate that our proposed model outperforms the state-of-the-art methods consistently.

Graph similarity learning is a significant and fundamental issue in the theory and analysis of graphs, which has been applied in a variety of fields, including object tracking, recommender systems, similarity search, and so on. Recent methods for graph similarity learning that utilize deep learning typically share two deficiencies: (1) they leverage graph neural networks as backbones for learning graph representations but have not well captured the complex information inside data, and (2) they employ a cross-graph attention mechanism for graph similarity learning, which is computationally expensive. Taking these limitations into consideration, a method for graph similarity learning is devised in this study, namely, Contrastive Graph Similarity Network (CGSim). To enhance graph similarity learning, CGSim makes use of the complementary information of two input graphs and captures pairwise relations in a contrastive learning framework. By developing a dual contrastive learning module with a node-graph matching and a graph-graph matching mechanism, our method significantly reduces the quadratic time complexity for cross-graph interaction modeling to linear time complexity. Jointly learning in an end-to-end framework, the graph representation embedding module and the well-designed contrastive learning module can be beneficial to one another. A comprehensive series of experiments indicate that CGSim outperforms state-of-the-art baselines on six datasets and significantly reduces the computational cost, which demonstrates our CGSim model’s superiority over other baselines.

Unsupervised graph representation learning (UGRL) has drawn increasing research attention and achieved promising results in several graph analytic tasks. Relying on the homophily assumption, existing UGRL methods tend to smooth the learned node representations along all edges, ignoring the existence of heterophilic edges that connect nodes with distinct attributes. As a result, current methods are hard to generalize to heterophilic graphs where dissimilar nodes are widely connected, and also vulnerable to adversarial attacks. To address this issue, we propose a novel unsupervised Graph Representation learning method with Edge hEterophily discriminaTing (GREET) which learns representations by discriminating and leveraging homophilic edges and heterophilic edges. To distinguish two types of edges, we build an edge discriminator that infers edge homophily/heterophily from feature and structure information. We train the edge discriminator in an unsupervised way through minimizing the crafted pivot-anchored ranking loss, with randomly sampled node pairs acting as pivots. Node representations are learned through contrasting the dual-channel encodings obtained from the discriminated homophilic and heterophilic edges. With an effective interplaying scheme, edge discriminating and representation learning can mutually boost each other during the training phase. We conducted extensive experiments on 14 benchmark datasets and multiple learning scenarios to demonstrate the superiority of GREET.

Node-level graph anomaly detection (GAD) plays a critical role in identifying anomalous nodes from graph-structured data in various domains such as medicine, social networks, and e-commerce. However, challenges have arisen due to the diversity of anomalies and the dearth of labeled data. Existing methodologies - reconstruction-based and contrastive learning - while effective, often suffer from efficiency issues, stemming from their complex objectives and elaborate modules. To improve the efficiency of GAD, we introduce a simple method termed PREprocessing and Matching (PREM for short). Our approach streamlines GAD, reducing time and memory consumption while maintaining powerful anomaly detection capabilities. Comprising two modules - a pre-processing module and an ego-neighbor matching module - PREM eliminates the necessity for message-passing propagation during training, and employs a simple contrastive loss, leading to considerable reductions in training time and memory usage. Moreover, our method demonstrated robustness and effectiveness in five datasets. Notably, when validated on the ACM dataset, PREM achieved a 5% improvement in AUC, a 9-fold increase in training speed, and sharply reduce memory usage compared to the most efficient baseline.

Real-world graphs generally have only one kind of tendency in their connections. These connections are either homophilic-prone or heterophily-prone. While graphs with homophily-prone edges tend to connect nodes with the same class (i.e., intra-class nodes), heterophily-prone edges tend to build relationships between nodes with different classes (i.e., inter-class nodes). Existing GNNs only take the original graph as input during training. The problem with this approach is that it forgets to take into consideration the ''missing-half'' structural information, that is, heterophily-prone topology for homophily-prone graphs and homophily-prone topology for heterophily-prone graphs. In our paper, we introduce Graph cOmplementAry Learning, namely GOAL, which consists of two components: graph complementation and complemented graph convolution. The first component finds the missing-half structural information for a given graph to complement it. The complemented graph has two sets of graphs including both homophily- and heterophily-prone topology. In the latter component, to handle complemented graphs, we design a new graph convolution from the perspective of optimisation. The experiment results show that GOAL consistently outperforms all baselines in eight real-world datasets.

Recommender systems are essential to various fields, e.g., e-commerce, e-learning, and streaming media. At present, graph neural networks (GNNs) for session-based recommendations normally can only recommend items existing in users’ historical sessions. As a result, these GNNs have difficulty recommending items that users have never interacted with (new items), which leads to a phenomenon of information cocoon. Therefore, it is necessary to recommend new items to users. As there is no interaction between new items and users, we cannot include new items when building session graphs for GNN session-based recommender systems. Thus, it is challenging to recommend new items for users when using GNN-based methods. We regard this challenge as “GNN Session-based New Item Recommendation (GSNIR)”. To solve this problem, we propose a dual-intent enhanced graph neural network for it. Due to the fact that new items are not tied to historical sessions, the users’ intent is difficult to predict. We design a dual-intent network to learn user intent from an attention mechanism and the distribution of historical data respectively, which can simulate users’ decision-making process in interacting with a new item. To solve the challenge that new items cannot be learned by GNNs, inspired by zero-shot learning (ZSL), we infer the new item representation in GNN space by using their attributes. By outputting new item probabilities, which contain recommendation scores of the corresponding items, the new items with higher scores are recommended to users. Experiments on two representative real-world datasets show the superiority of our proposed method. The case study from the real-world verifies interpretability benefits brought by the dual-intent module and the new item reasoning module.

Graph contrastive learning (GCL) has recently emerged as an effective learning paradigm to alleviate the reliance on labelling information for graph representation learning. The core of GCL is to maximise the mutual information between the representation of a node and its contextual representation (i.e., the corresponding instance with similar semantic information) summarised from the contextual scope (e.g., the whole graph or 1-hop neighbourhood). This scheme distils valuable self-supervision signals for GCL training. However, existing GCL methods still suffer from limitations, such as the incapacity or inconvenience in choosing a suitable contextual scope for different datasets and building biased contrastiveness. To address aforementioned problems, we present a simple self-supervised learning method termed Unifying Graph Contrastive Learning with Flexible Contextual Scopes (UGCL for short). Our algorithm builds flexible contextual representations with tunable contextual scopes by controlling the power of an adjacency matrix. Additionally, our method ensures contrastiveness is built within connected components to reduce the bias of contextual representations. Based on representations from both local and contextual scopes, UGCL optimises a very simple contrastive loss function for graph representation learning. Essentially, the architecture of UGCL can be considered as a general framework to unify existing GCL methods. We have conducted intensive experiments and achieved new state-of-the-art performance in six out of eight benchmark datasets compared with self-supervised graph representation learning baselines. Our code has been open sourced1.1https://github.com/zyzisastudyreallyhardguy/UGCL

Graph similarity learning refers to calculating the similarity score between two graphs, which is required in many realistic applications, such as visual tracking, graph classification, and collaborative filtering. As most of the existing graph neural networks yield effective graph representations of a single graph, little effort has been made for jointly learning two graph representations and calculating their similarity score. In addition, existing unsupervised graph similarity learning methods are mainly clustering-based, which ignores the valuable information embodied in graph pairs. To this end, we propose a contrastive graph matching network (CGMN) for self-supervised graph similarity learning in order to calculate the similarity between any two input graph objects. Specifically, we generate two augmented views for each graph in a pair respectively. Then, we employ two strategies, namely cross-view interaction and cross-graph interaction, for effective node representation learning. The former is resorted to strengthen the consistency of node representations in two views. The latter is utilized to identify node differences between different graphs. Finally, we transform node representations into graph-level representations via pooling operations for graph similarity computation. We have evaluated CGMN on eight real-world datasets, and the experiment results show that the proposed new approach is superior to the state-of-the-art methods in graph similarity learning downstream tasks.

Graph contrastive learning (GCL) alleviates the heavy reliance on label information for graph representation learning (GRL) via self-supervised learning schemes. The core idea is to learn by maximising mutual information for similar instances, which requires similarity computation between two node instances. However, GCL is inefficient in both time and memory consumption. In addition, GCL normally requires a large number of training epochs to be well-trained on large-scale datasets. Inspired by an observation of a technical defect (i.e., inappropriate usage of Sigmoid function) commonly used in two representative GCL works, DGI and MVGRL, we revisit GCL and introduce a new learning paradigm for self-supervised graph representation learning, namely, Group Discrimination (GD), and propose a novel GD-based method called Graph Group Discrimination (GGD). Instead of similarity computation, GGD directly discriminates two groups of node samples with a very simple binary cross-entropy loss. In addition, GGD requires much fewer training epochs to obtain competitive performance compared with GCL methods on large-scale datasets. These two advantages endow GGD with very efficient property. Extensive experiments show that GGD outperforms state-of-the-art self-supervised methods on eight datasets. In particular, GGD can be trained in 0.18 seconds (6.44 seconds including data preprocessing) on ogbn-arxiv, which is orders of magnitude (10,000+) faster than GCL baselines while consuming much less memory. Trained with 9 hours on ogbn-papers100M with billion edges, GGD outperforms its GCL counterparts in both accuracy and efficiency.

Graph representation learning plays a vital role in processing graph-structured data. However, prior arts on graph representation learning heavily rely on labeling information. To overcome this problem, inspired by the recent success of graph contrastive learning and Siamese networks in visual representation learning, we propose a novel self-supervised approach in this paper to learn node representations by enhancing Siamese self-distillation with multi-scale contrastive learning. Specifically, we first generate two augmented views from the input graph based on local and global perspectives. Then, we employ two objectives called cross-view and cross-network contrastiveness to maximize the agreement between node representations across different views and networks. To demonstrate the effectiveness of our approach, we perform empirical experiments on five real-world datasets. Our method not only achieves new state-of-the-art results but also surpasses some semi-supervised counterparts by large margins. Code is made available at https://github.com/GRAND-Lab/MERIT