PyGOD: A Python Library for Graph Outlier Detection

PyGOD is an open-source Python library for detecting outliers on graph data. As the first comprehensive library of its kind, PyGOD supports a wide array of leading graph-based methods for node-, edge-, subgraph-, and graph-level outlier detection, under a unified, well-documented API designed for use by both researchers and practitioners. To overcome the scalability issue in large graphs, we provide advanced functionalities for selected models, including mini-batch and sampling. PyGOD is equipped with best practices to foster code reliability and maintainability, including unit testing, continuous integration, and code coverage. To foster accessibility, PyGOD is released under a permissive BSD-license at https://github.com/pygod-team/pygod/ and the Python Package Index (PyPI).

Deep Reinforcement Learning Guided Graph Neural Networks for Brain Network Analysis

Modern neuroimaging techniques, such as diffusion tensor imaging (DTI) and functional magnetic resonance imaging (fMRI), enable us to model the human brain as a brain network or connectome. Capturing brain networks' structural information and hierarchical patterns is essential for understanding brain functions and disease states. Recently, the promising network representation learning capability of graph neural networks (GNNs) has prompted many GNN-based methods for brain network analysis to be proposed. Specifically, these methods apply feature aggregation and global pooling to convert brain network instances into meaningful low-dimensional representations used for downstream brain network analysis tasks. However, existing GNN-based methods often neglect that brain networks of different subjects may require various aggregation iterations and use GNN with a fixed number of layers to learn all brain networks. Therefore, how to fully release the potential of GNNs to promote brain network analysis is still non-trivial. To solve this problem, we propose a novel brain network representation framework, namely BN-GNN, which searches for the optimal GNN architecture for each brain network. Concretely, BN-GNN employs deep reinforcement learning (DRL) to train a meta-policy to automatically determine the optimal number of feature aggregations (reflected in the number of GNN layers) required for a given brain network. Extensive experiments on eight real-world brain network datasets demonstrate that our proposed BN-GNN improves the performance of traditional GNNs on different brain network analysis tasks.

Curvature Graph Generative Adversarial Networks

Generative adversarial network (GAN) is widely used for generalized and robust learning on graph data. However, for non-Euclidean graph data, the existing GAN-based graph representation methods generate negative samples by random walk or traverse in discrete space, leading to the information loss of topological properties (e.g. hierarchy and circularity). Moreover, due to the topological heterogeneity (i.e., different densities across the graph structure) of graph data, they suffer from serious topological distortion problems. In this paper, we proposed a novel Curvature Graph Generative Adversarial Networks method, named \textbf{\modelname}, which is the first GAN-based graph representation method in the Riemannian geometric manifold. To better preserve the topological properties, we approximate the discrete structure as a continuous Riemannian geometric manifold and generate negative samples efficiently from the wrapped normal distribution. To deal with the topological heterogeneity, we leverage the Ricci curvature for local structures with different topological properties, obtaining to low-distortion representations. Extensive experiments show that CurvGAN consistently and significantly outperforms the state-of-the-art methods across multiple tasks and shows superior robustness and generalization.

Towards Unsupervised Deep Graph Structure Learning

In recent years, graph neural networks (GNNs) have emerged as a successful tool in a variety of graph-related applications. However, the performance of GNNs can be deteriorated when noisy connections occur in the original graph structures; besides, the dependence on explicit structures prevents GNNs from being applied to general unstructured scenarios. To address these issues, recently emerged deep graph structure learning (GSL) methods propose to jointly optimize the graph structure along with GNN under the supervision of a node classification task. Nonetheless, these methods focus on a supervised learning scenario, which leads to several problems, i.e., the reliance on labels, the bias of edge distribution, and the limitation on application tasks. In this paper, we propose a more practical GSL paradigm, unsupervised graph structure learning, where the learned graph topology is optimized by data itself without any external guidance (i.e., labels). To solve the unsupervised GSL problem, we propose a novel StrUcture Bootstrapping contrastive LearnIng fraMEwork (SUBLIME for abbreviation) with the aid of self-supervised contrastive learning. Specifically, we generate a learning target from the original data as an "anchor graph", and use a contrastive loss to maximize the agreement between the anchor graph and the learned graph. To provide persistent guidance, we design a novel bootstrapping mechanism that upgrades the anchor graph with learned structures during model learning. We also design a series of graph learners and post-processing schemes to model the structures to learn. Extensive experiments on eight benchmark datasets demonstrate the significant effectiveness of our proposed SUBLIME and high quality of the optimized graphs.

Sequential Recommendation via Stochastic Self-Attention

Sequential recommendation models the dynamics of a user's previous behaviors in order to forecast the next item, and has drawn a lot of attention. Transformer-based approaches, which embed items as vectors and use dot-product self-attention to measure the relationship between items, demonstrate superior capabilities among existing sequential methods. However, users' real-world sequential behaviors are \textit{\textbf{uncertain}} rather than deterministic, posing a significant challenge to present techniques. We further suggest that dot-product-based approaches cannot fully capture \textit{\textbf{collaborative transitivity}}, which can be derived in item-item transitions inside sequences and is beneficial for cold start items. We further argue that BPR loss has no constraint on positive and sampled negative items, which misleads the optimization. We propose a novel \textbf{STO}chastic \textbf{S}elf-\textbf{A}ttention~(STOSA) to overcome these issues. STOSA, in particular, embeds each item as a stochastic Gaussian distribution, the covariance of which encodes the uncertainty. We devise a novel Wasserstein Self-Attention module to characterize item-item position-wise relationships in sequences, which effectively incorporates uncertainty into model training. Wasserstein attentions also enlighten the collaborative transitivity learning as it satisfies triangle inequality. Moreover, we introduce a novel regularization term to the ranking loss, which assures the dissimilarity between positive and the negative items. Extensive experiments on five real-world benchmark datasets demonstrate the superiority of the proposed model over state-of-the-art baselines, especially on cold start items. The code is available in \url{https://github.com/zfan20/STOSA}.

Multimodal Entity Tagging with Multimodal Knowledge Base

To enhance research on multimodal knowledge base and multimodal information processing, we propose a new task called multimodal entity tagging (MET) with a multimodal knowledge base (MKB). We also develop a dataset for the problem using an existing MKB. In an MKB, there are entities and their associated texts and images. In MET, given a text-image pair, one uses the information in the MKB to automatically identify the related entity in the text-image pair. We solve the task by using the information retrieval paradigm and implement several baselines using state-of-the-art methods in NLP and CV. We conduct extensive experiments and make analyses on the experimental results. The results show that the task is challenging, but current technologies can achieve relatively high performance. We will release the dataset, code, and models for future research.

Graph Structure Learning with Variational Information Bottleneck

Graph Neural Networks (GNNs) have shown promising results on a broad spectrum of applications. Most empirical studies of GNNs directly take the observed graph as input, assuming the observed structure perfectly depicts the accurate and complete relations between nodes. However, graphs in the real world are inevitably noisy or incomplete, which could even exacerbate the quality of graph representations. In this work, we propose a novel Variational Information Bottleneck guided Graph Structure Learning framework, namely VIB-GSL, in the perspective of information theory. VIB-GSL advances the Information Bottleneck (IB) principle for graph structure learning, providing a more elegant and universal framework for mining underlying task-relevant relations. VIB-GSL learns an informative and compressive graph structure to distill the actionable information for specific downstream tasks. VIB-GSL deduces a variational approximation for irregular graph data to form a tractable IB objective function, which facilitates training stability. Extensive experimental results demonstrate that the superior effectiveness and robustness of VIB-GSL.

A Self-supervised Mixed-curvature Graph Neural Network

Graph representation learning received increasing attentions in recent years. Most of existing methods ignore the complexity of the graph structures and restrict graphs in a single constant-curvature representation space, which is only suitable to particular kinds of graph structure indeed. Additionally, these methods follow the supervised or semi-supervised learning paradigm, and thereby notably limit their deployment on the unlabeled graphs in real applications. To address these aforementioned limitations, we take the first attempt to study the self-supervised graph representation learning in the mixed-curvature spaces. In this paper, we present a novel Self-supervised Mixed-curvature Graph Neural Network (SelfMGNN). Instead of working on one single constant-curvature space, we construct a mixed-curvature space via the Cartesian product of multiple Riemannian component spaces and design hierarchical attention mechanisms for learning and fusing the representations across these component spaces. To enable the self-supervisd learning, we propose a novel dual contrastive approach. The mixed-curvature Riemannian space actually provides multiple Riemannian views for the contrastive learning. We introduce a Riemannian projector to reveal these views, and utilize a well-designed Riemannian discriminator for the single-view and cross-view contrastive learning within and across the Riemannian views. Finally, extensive experiments show that SelfMGNN captures the complicated graph structures in reality and outperforms state-of-the-art baselines.

Pre-training Recommender Systems via Reinforced Attentive Multi-relational Graph Neural Network

Recently, Graph Neural Networks (GNNs) have proven their effectiveness for recommender systems. Existing studies have applied GNNs to capture collaborative relations in the data. However, in real-world scenarios, the relations in a recommendation graph can be of various kinds. For example, two movies may be associated either by the same genre or by the same director/actor. If we use a single graph to elaborate all these relations, the graph can be too complex to process. To address this issue, we bring the idea of pre-training to process the complex graph step by step. Based on the idea of divide-and-conquer, we separate the large graph into three sub-graphs: user graph, item graph, and user-item interaction graph. Then the user and item embeddings are pre-trained from user and item graphs, respectively. To conduct pre-training, we construct the multi-relational user graph and item graph, respectively, based on their attributes. In this paper, we propose a novel Reinforced Attentive Multi-relational Graph Neural Network (RAM-GNN) to the pre-train user and item embeddings on the user and item graph prior to the recommendation step. Specifically, we design a relation-level attention layer to learn the importance of different relations. Next, a Reinforced Neighbor Sampler (RNS) is applied to search the optimal filtering threshold for sampling top-k similar neighbors in the graph, which avoids the over-smoothing issue. We initialize the recommendation model with the pre-trained user/item embeddings. Finally, an aggregation-based GNN model is utilized to learn from the collaborative relations in the user-item interaction graph and provide recommendations. Our experiments demonstrate that RAM-GNN outperforms other state-of-the-art graph-based recommendation models and multi-relational graph neural networks.

Structure-Preserving Graph Kernel for Brain Network Classification

This paper presents a novel graph-based kernel learning approach for connectome analysis. Specifically, we demonstrate how to leverage the naturally available structure within the graph representation to encode prior knowledge in the kernel. We first proposed a matrix factorization to directly extract structural features from natural symmetric graph representations of connectome data. We then used them to derive a structure-persevering graph kernel to be fed into the support vector machine. The proposed approach has the advantage of being clinically interpretable. Quantitative evaluations on challenging HIV disease classification (DTI- and fMRI-derived connectome data) and emotion recognition (EEG-derived connectome data) tasks demonstrate the superior performance of our proposed methods against the state-of-the-art. Results showed that relevant EEG-connectome information is primarily encoded in the alpha band during the emotion regulation task.