Graph Self-Supervised Learning (SSL) has emerged as a pivotal area of research in recent years. By engaging in pretext tasks to learn the intricate topological structures and properties of graphs using unlabeled data, these graph SSL models achieve enhanced performance, improved generalization, and heightened robustness. Despite the remarkable achievements of these graph SSL methods, their current implementation poses significant challenges for beginners and practitioners due to the complex nature of graph structures, inconsistent evaluation metrics, and concerns regarding reproducibility hinder further progress in this field. Recognizing the growing interest within the research community, there is an urgent need for a comprehensive, beginner-friendly, and accessible toolkit consisting of the most representative graph SSL algorithms. To address these challenges, we present a Graph SSL toolkit named PyG-SSL, which is built upon PyTorch and is compatible with various deep learning and scientific computing backends. Within the toolkit, we offer a unified framework encompassing dataset loading, hyper-parameter configuration, model training, and comprehensive performance evaluation for diverse downstream tasks. Moreover, we provide beginner-friendly tutorials and the best hyper-parameters of each graph SSL algorithm on different graph datasets, facilitating the reproduction of results. The GitHub repository of the library is https://github.com/iDEA-iSAIL-Lab-UIUC/pyg-ssl.

Revealing the underlying causal mechanisms in the real world is critical for scientific and technical progress. Despite advancements over the past decades, the lack of high-quality data and the inability of traditional causal discovery algorithms (TCDA) to fully comprehend the exact semantics of variables have long been major obstacles to the broader application of causal discovery. To address this issue, this paper proposes a novel causal modeling framework, LLM-CD, which integrates the metadata-based reasoning capabilities of large language models (LLMs) with the data-driven modeling abilities of TCDA for causal discovery. LLM-CD deeply couples the reasoning abilities of LLMs at various stages of TCDA, and enhances causal discovery through an iterative process. Due to the issues of overconfidence and hallucination in LLMs, LLM-CD quantifies and analyzes its uncertainty by incorporating evidence-based deep learning theory with the assumptions of TCDA. We utilize a large-scale de-identified real patient dataset provided by a hospital, a new dataset extracted from MIMIC-IV about the same disease (lung cancer), and two benchmark datasets to comprehensively evaluate LLM-CD. Extensive experimental results confirm the effectiveness and reliability of LLM-CD, with the highest improvement of 403.93% in the Recall and 25.77% in the Ratio metric across four datasets.

Spatiotemporal time series are usually collected via monitoring sensors placed at different locations, which usually contain missing values due to various failures, such as mechanical damages and Internet outages. Imputing the missing values is crucial for analyzing time series. When recovering a specific data point, most existing methods consider all the information relevant to that point regardless of the cause-and-effect relationship. During data collection, it is inevitable that some unknown confounders are included, e.g., background noise in time series and non-causal shortcut edges in the constructed sensor network. These confounders could open backdoor paths and establish non-causal correlations between the input and output. Over-exploiting these non-causal correlations could cause overfitting. In this paper, we first revisit spatiotemporal time series imputation from a causal perspective and show how to block the confounders via the frontdoor adjustment. Based on the results of frontdoor adjustment, we introduce a novel Causality-Aware Spatiotemporal Graph Neural Network (Casper), which contains a novel Prompt Based Decoder (PBD) and a Spatiotemporal Causal Attention (SCA). PBD could reduce the impact of confounders and SCA could discover the sparse causal relationships among embeddings. Theoretical analysis reveals that SCA discovers causal relationships based on the values of gradients. We evaluate Casper on three real-world datasets, and the experimental results show that Casper could outperform the baselines and could effectively discover the causal relationships.

In recent years, Contrastive Learning (CL) has become a predominant representation learning paradigm for time series. Most existing methods manually build specific CL Strategies (CLS) by human heuristics for certain datasets and tasks. However, manually developing CLS usually requires excessive prior knowledge about the data, and massive experiments to determine the detailed CL configurations. In this paper, we present an Automated Machine Learning (AutoML) practice at Microsoft, which automatically learns CLS for time series datasets and tasks, namely Automated Contrastive Learning (AutoCL). We first construct a principled search space of size over 3 × 1012, covering data augmentation, embedding transformation, contrastive pair construction, and contrastive losses. Further, we introduce an efficient reinforcement learning algorithm, which optimizes CLS from the performance on the validation tasks, to obtain effective CLS within the space. Experimental results on various real-world datasets demonstrate that AutoCL could automatically find the suitable CLS for the given dataset and task. From the candidate CLS found by AutoCL on several public datasets/tasks, we compose a transferable Generally Good Strategy (GGS), which has a strong performance for other datasets. We also provide empirical analysis as a guide for the future design of CLS.

In the context of long-tail classification on graphs, the vast majority of existing work primarily revolves around the development of model debiasing strategies, intending to mitigate class imbalances and enhance the overall performance. Despite the notable success, there is very limited literature that provides a theoretical tool for characterizing the behaviors of long-tail classes in graphs and gaining insight into generalization performance in real-world scenarios. To bridge this gap, we propose a generalization bound for long-tail classification on graphs by formulating the problem in the fashion of multi-task learning, i.e., each task corresponds to the prediction of one particular class. Our theoretical results show that the generalization performance of long-tail classification is dominated by the overall loss range and the task complexity. Building upon the theoretical findings, we propose a novel generic framework HierTail for long-tail classification on graphs. In particular, we start with a hierarchical task grouping module that allows us to assign related tasks into hypertasks and thus control the complexity of the task space; then, we further design a balanced contrastive learning module to adaptively balance the gradients of both head and tail classes to control the loss range across all tasks in a unified fashion. Extensive experiments demonstrate the effectiveness of HierTail in characterizing long-tail classes on real graphs, which achieves up to 12.9% improvement over the leading baseline method in balanced accuracy.

In the era of big data and Artificial Intelligence, an emerging paradigm is to utilize contrastive self-supervised learning to model large-scale heterogeneous data. Many existing foundation models benefit from the generalization capability of contrastive self-supervised learning by learning compact and high-quality representations without relying on any label information. Amidst the explosive advancements in foundation models across multiple domains, including natural language processing and computer vision, a thorough survey on heterogeneous contrastive learning for the foundation model is urgently needed. In response, this survey critically evaluates the current landscape of heterogeneous contrastive learning for foundation models, highlighting the open challenges and future trends of contrastive learning. In particular, we first present how the recent advanced contrastive learning-based methods deal with view heterogeneity and how contrastive learning is applied to train and fine-tune the multi-view foundation models. Then, we move to contrastive learning methods for task heterogeneity, including pretraining tasks and downstream tasks, and show how different tasks are combined with contrastive learning loss for different purposes. Finally, we conclude this survey by discussing the open challenges and shedding light on the future directions of contrastive learning.

Contrastive learning is an effective unsupervised method in graph representation learning. The key component of contrastive learning lies in the construction of positive and negative samples. Previous methods usually utilize the proximity of nodes in the graph as the principle. Recently, the data-augmentation-based contrastive learning method has advanced to show great power in the visual domain, and some works have extended this method from images to graphs. However, unlike the data augmentation on images, the data augmentation on graphs is far less intuitive and it is much harder to provide high-quality contrastive samples, which leaves much space for improvement. In this work, by introducing an adversarial graph view for data augmentation, we propose a simple but effective method, Adversarial Graph Contrastive Learning ( ArieL ), to extract informative contrastive samples within reasonable constraints. We develop a new technique called information regularization for stable training and use subgraph sampling for scalability. We generalize our method from node-level contrastive learning to the graph level by treating each graph instance as a super-node. ArieL consistently outperforms the current graph contrastive learning methods for both node-level and graph-level classification tasks on real-world datasets. We further demonstrate that ArieL is more robust in the face of adversarial attacks.

Graphs are powerful representations for relations among objects, which have attracted plenty of attention in both academia and industry. A fundamental challenge for graph learning is how to train an effective Graph Neural Network (GNN) encoder without labels, which are expensive and time consuming to obtain. Contrastive Learning (CL) is one of the most popular paradigms to address this challenge, which trains GNNs by discriminating positive and negative node pairs. Despite the success of recent CL methods, there are still two under-explored problems. Firstly, how to reduce the semantic error introduced by random topology based data augmentations. Traditional CL defines positive and negative node pairs via the node-level topological proximity, which is solely based on the graph topology regardless of the semantic information of node attributes, and thus some semantically similar nodes could be wrongly treated as negative pairs. Secondly, how to effectively model the multiplexity of the real-world graphs, where nodes are connected by various relations and each relation could form a homogeneous graph layer. To solve these problems, we propose a novel multiplex heterogeneous graph prototypical contrastive leaning (X-GOAL) framework to extract node embeddings. X-GOAL is comprised of two components: the GOAL framework, which learns node embeddings for each homogeneous graph layer, and an alignment regularization, which jointly models different layers by aligning layer-specific node embeddings. Specifically, the GOAL framework captures the node-level information by a succinct graph transformation technique, and captures the cluster-level information by pulling nodes within the same semantic cluster closer in the embedding space. The alignment regularization aligns embeddings across layers at both node level and cluster level. We evaluate the proposed X-GOAL on a variety of real-world datasets and downstream tasks to demonstrate the effectiveness of the X-GOAL framework.

Contrastive learning is an effective unsupervised method in graph representation learning. Recently, the data augmentation based contrastive learning method has been extended from images to graphs. However, most prior works are directly adapted from the models designed for images. Unlike the data augmentation on images, the data augmentation on graphs is far less intuitive and much harder to provide high-quality contrastive samples, which are the key to the performance of contrastive learning models. This leaves much space for improvement over the existing graph contrastive learning frameworks. In this work, by introducing an adversarial graph view and an information regularizer, we propose a simple but effective method, Adversarial Graph Contrastive Learning (ArieL), to extract informative contrastive samples within a reasonable constraint. It consistently outperforms the current graph contrastive learning methods in the node classification task over various real-world datasets and further improves the robustness of graph contrastive learning.

Graph representation learning is crucial for many real-world applications (e.g. social relation analysis). A fundamental problem for graph representation learning is how to effectively learn representations without human labeling, which is usually costly and time-consuming. Graph contrastive learning (GCL) addresses this problem by pulling the positive node pairs (or similar nodes) closer while pushing the negative node pairs (or dissimilar nodes) apart in the representation space. Despite the success of the existing GCL methods, they primarily sample node pairs based on the node-level proximity yet the community structures have rarely been taken into consideration. As a result, two nodes from the same community might be sampled as a negative pair. We argue that the community information should be considered to identify node pairs in the same communities, where the nodes insides are semantically similar. To address this issue, we propose a novel Graph Communal Contrastive Learning (gCooL) framework to jointly learn the community partition and learn node representations in an end-to-end fashion. Specifically, the proposed gCooL consists of two components: a Dense Community Aggregation (DeCA) algorithm for community detection and a Reweighted Self-supervised Cross-contrastive (ReSC) training scheme to utilize the community information. Additionally, the real-world graphs are complex and often consist of multiple views. In this paper, we demonstrate that the proposed gCooL can also be naturally adapted to multiplex graphs. Finally, we comprehensively evaluate the proposed gCooL on a variety of real-world graphs. The experimental results show that the gCooL outperforms the state-of-the-art methods.

Networks have been widely used to represent the relations between objects such as academic networks and social networks, and learning embedding for networks has thus garnered plenty of research attention. Self-supervised network representation learning aims at extracting node embedding without external supervision. Recently, maximizing the mutual information between the local node embedding and the global summary (e.g. Deep Graph Infomax, or DGI for short) has shown promising results on many downstream tasks such as node classification. However, there are two major limitations of DGI. Firstly, DGI merely considers the extrinsic supervision signal (i.e., the mutual information between node embedding and global summary) while ignores the intrinsic signal (i.e., the mutual dependence between node embedding and node attributes). Secondly, nodes in a real-world network are usually connected by multiple edges with different relations, while DGI does not fully explore the various relations among nodes. To address the above-mentioned problems, we propose a novel framework, called High-order Deep Multiplex Infomax (HDMI), for learning node embedding on multiplex networks in a self-supervised way. To be more specific, we first design a joint supervision signal containing both extrinsic and intrinsic mutual information by high-order mutual information, and we propose a High-order Deep Infomax (HDI) to optimize the proposed supervision signal. Then we propose an attention based fusion module to combine node embedding from different layers of the multiplex network. Finally, we evaluate the proposed HDMI on various downstream tasks such as unsupervised clustering and supervised classification. The experimental results show that HDMI achieves state-of-the-art performance on these tasks.

Co-evolving time series appears in a multitude of applications such as environmental monitoring, financial analysis, and smart transportation. This paper aims to address the following challenges, including (C1) how to incorporate explicit relationship networks of the time series; (C2) how to model the implicit relationship of the temporal dynamics. We propose a novel model called Network of Tensor Time Series (NeT3), which is comprised of two modules, including Tensor Graph Convolutional Network (TGCN) and Tensor Recurrent Neural Network (TRNN). TGCN tackles the first challenge by generalizing Graph Convolutional Network (GCN) for flat graphs to tensor graphs, which captures the synergy between multiple graphs associated with the tensors. TRNN leverages tensor decomposition to model the implicit relationships among co-evolving time series. The experimental results on five real-world datasets demonstrate the efficacy of the proposed method.

Cross-domain text classification aims at building a classifier for a target domain which leverages data from both source and target domain. One promising idea is to minimize the feature distribution differences of the two domains. Most existing studies explicitly minimize such differences by an exact alignment mechanism (aligning features by one-to-one feature alignment, projection matrix etc.). Such exact alignment, however, will restrict models' learning ability and will further impair models' performance on classification tasks when the semantic distributions of different domains are very different. To address this problem, we propose a novel group alignment which aligns the semantics at group level. In addition, to help the model learn better semantic groups and semantics within these groups, we also propose a partial supervision for model's learning in source domain. To this end, we embed the group alignment and a partial supervision into a cross-domain topic model, and propose a Cross-Domain Labeled LDA (CDL-LDA). On the standard 20Newsgroup and Reuters dataset, extensive quantitative (classification, perplexity etc.) and qualitative (topic detection) experiments are conducted to show the effectiveness of the proposed group alignment and partial supervision.