HC-GLAD: Dual Hyperbolic Contrastive Learning for Unsupervised Graph-Level Anomaly Detection

Unsupervised graph-level anomaly detection (UGAD) has garnered increasing attention in recent years due to its significance. However, most existing methods only rely on traditional graph neural networks to explore pairwise relationships but such kind of pairwise edges are not enough to describe multifaceted relationships involving anomaly. There is an emergency need to exploit node group information which plays a crucial role in UGAD. In addition, most previous works ignore the global underlying properties (e.g., hierarchy and power-law structure) which are common in real-world graph datasets and therefore are indispensable factors on UGAD task. In this paper, we propose a novel Dual Hyperbolic Contrastive Learning for Unsupervised Graph-Level Anomaly Detection (HC-GLAD in short). To exploit node group connections, we construct hypergraphs based on gold motifs and subsequently perform hypergraph convolution. Furthermore, to preserve the hierarchy of real-world graphs, we introduce hyperbolic geometry into this field and conduct both graph and hypergraph embedding learning in hyperbolic space with hyperboloid model. To the best of our knowledge, this is the first work to simultaneously apply hypergraph with node group connections and hyperbolic geometry into this field. Extensive experiments on several real world datasets of different fields demonstrate the superiority of HC-GLAD on UGAD task. The code is available at https://github.com/Yali-F/HC-GLAD.

CVTGAD: Simplified Transformer with Cross-View Attention for Unsupervised Graph-level Anomaly Detection

Unsupervised graph-level anomaly detection (UGAD) has received remarkable performance in various critical disciplines, such as chemistry analysis and bioinformatics. Existing UGAD paradigms often adopt data augmentation techniques to construct multiple views, and then employ different strategies to obtain representations from different views for jointly conducting UGAD. However, most previous works only considered the relationship between nodes/graphs from a limited receptive field, resulting in some key structure patterns and feature information being neglected. In addition, most existing methods consider different views separately in a parallel manner, which is not able to explore the inter-relationship across different views directly. Thus, a method with a larger receptive field that can explore the inter-relationship across different views directly is in need. In this paper, we propose a novel Simplified Transformer with Cross-View Attention for Unsupervised Graph-level Anomaly Detection, namely, CVTGAD. To increase the receptive field, we construct a simplified transformer-based module, exploiting the relationship between nodes/graphs from both intra-graph and inter-graph perspectives. Furthermore, we design a cross-view attention mechanism to directly exploit the view co-occurrence between different views, bridging the inter-view gap at node level and graph level. To the best of our knowledge, this is the first work to apply transformer and cross attention to UGAD, which realizes graph neural network and transformer working collaboratively. Extensive experiments on 15 real-world datasets of 3 fields demonstrate the superiority of CVTGAD on the UGAD task. The code is available at \url{https://github.com/jindongli-Ai/CVTGAD}.

ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction

Property prediction is a fundamental task in crystal material research. To model atoms and structures, structures represented as graphs are widely used and graph learning-based methods have achieved significant progress. Bond angles and bond distances are two key structural information that greatly influence crystal properties. However, most of the existing works only consider bond distances and overlook bond angles. The main challenge lies in the time cost of handling bond angles, which leads to a significant increase in inference time. To solve this issue, we first propose a crystal structure modeling based on dual scale neighbor partitioning mechanism, which uses a larger scale cutoff for edge neighbors and a smaller scale cutoff for angle neighbors. Then, we propose a novel Atom-Distance-Angle Graph Neural Network (ADA-GNN) for property prediction tasks, which can process node information and structural information separately. The accuracy of predictions and inference time are improved with the dual scale modeling and the specially designed architecture of ADA-GNN. The experimental results validate that our approach achieves state-of-the-art results in two large-scale material benchmark datasets on property prediction tasks.