Negative as Positive: Enhancing Out-of-distribution Generalization for Graph Contrastive Learning

Graph contrastive learning (GCL), standing as the dominant paradigm in the realm of graph pre-training, has yielded considerable progress. Nonetheless, its capacity for out-of-distribution (OOD) generalization has been relatively underexplored. In this work, we point out that the traditional optimization of InfoNCE in GCL restricts the cross-domain pairs only to be negative samples, which inevitably enlarges the distribution gap between different domains. This violates the requirement of domain invariance under OOD scenario and consequently impairs the model's OOD generalization performance. To address this issue, we propose a novel strategy "Negative as Positive", where the most semantically similar cross-domain negative pairs are treated as positive during GCL. Our experimental results, spanning a wide array of datasets, confirm that this method substantially improves the OOD generalization performance of GCL.

Graph Domain Adaptation: Challenges, Progress and Prospects

As graph representation learning often suffers from label scarcity problems in real-world applications, researchers have proposed graph domain adaptation (GDA) as an effective knowledge-transfer paradigm across graphs. In particular, to enhance model performance on target graphs with specific tasks, GDA introduces a bunch of task-related graphs as source graphs and adapts the knowledge learnt from source graphs to the target graphs. Since GDA combines the advantages of graph representation learning and domain adaptation, it has become a promising direction of transfer learning on graphs and has attracted an increasing amount of research interest in recent years. In this paper, we comprehensively overview the studies of GDA and present a detailed survey of recent advances. Specifically, we outline the research status and challenges, propose a taxonomy, introduce the details of representative works, and discuss the prospects. To the best of our knowledge, this paper is the first survey for graph domain adaptation. A detailed paper list is available at https://github.com/Skyorca/Awesome-Graph-Domain-Adaptation-Papers.

TEA: Test-time Energy Adaptation

Test-time adaptation (TTA) aims to improve model generalizability when test data diverges from training distribution, offering the distinct advantage of not requiring access to training data and processes, especially valuable in the context of large pre-trained models. However, current TTA methods fail to address the fundamental issue: covariate shift, i.e., the decreased generalizability can be attributed to the model's reliance on the marginal distribution of the training data, which may impair model calibration and introduce confirmation bias. To address this, we propose a novel energy-based perspective, enhancing the model's perception of target data distributions without requiring access to training data or processes. Building on this perspective, we introduce $\textbf{T}$est-time $\textbf{E}$nergy $\textbf{A}$daptation ($\textbf{TEA}$), which transforms the trained classifier into an energy-based model and aligns the model's distribution with the test data's, enhancing its ability to perceive test distributions and thus improving overall generalizability. Extensive experiments across multiple tasks, benchmarks and architectures demonstrate TEA's superior generalization performance against state-of-the-art methods. Further in-depth analyses reveal that TEA can equip the model with a comprehensive perception of test distribution, ultimately paving the way toward improved generalization and calibration.

Bridged-GNN: Knowledge Bridge Learning for Effective Knowledge Transfer

The data-hungry problem, characterized by insufficiency and low-quality of data, poses obstacles for deep learning models. Transfer learning has been a feasible way to transfer knowledge from high-quality external data of source domains to limited data of target domains, which follows a domain-level knowledge transfer to learn a shared posterior distribution. However, they are usually built on strong assumptions, e.g., the domain invariant posterior distribution, which is usually unsatisfied and may introduce noises, resulting in poor generalization ability on target domains. Inspired by Graph Neural Networks (GNNs) that aggregate information from neighboring nodes, we redefine the paradigm as learning a knowledge-enhanced posterior distribution for target domains, namely Knowledge Bridge Learning (KBL). KBL first learns the scope of knowledge transfer by constructing a Bridged-Graph that connects knowledgeable samples to each target sample and then performs sample-wise knowledge transfer via GNNs.KBL is free from strong assumptions and is robust to noises in the source data. Guided by KBL, we propose the Bridged-GNN} including an Adaptive Knowledge Retrieval module to build Bridged-Graph and a Graph Knowledge Transfer module. Comprehensive experiments on both un-relational and relational data-hungry scenarios demonstrate the significant improvements of Bridged-GNN compared with SOTA methods

PDE+: Enhancing Generalization via PDE with Adaptive Distributional Diffusion

The generalization of neural networks is a central challenge in machine learning, especially concerning the performance under distributions that differ from training ones. Current methods, mainly based on the data-driven paradigm such as data augmentation, adversarial training, and noise injection, may encounter limited generalization due to model non-smoothness. In this paper, we propose to investigate generalization from a Partial Differential Equation (PDE) perspective, aiming to enhance it directly through the underlying function of neural networks, rather than focusing on adjusting input data. Specifically, we first establish the connection between neural network generalization and the smoothness of the solution to a specific PDE, namely ``transport equation''. Building upon this, we propose a general framework that introduces adaptive distributional diffusion into transport equation to enhance the smoothness of its solution, thereby improving generalization. In the context of neural networks, we put this theoretical framework into practice as PDE+ (\textbf{PDE} with \textbf{A}daptive \textbf{D}istributional \textbf{D}iffusion) which diffuses each sample into a distribution covering semantically similar inputs. This enables better coverage of potentially unobserved distributions in training, thus improving generalization beyond merely data-driven methods. The effectiveness of PDE+ is validated in extensive settings, including clean samples and various corruptions, demonstrating its superior performance compared to SOTA methods.

IDEA: Invariant Causal Defense for Graph Adversarial Robustness

Graph neural networks (GNNs) have achieved remarkable success in various tasks, however, their vulnerability to adversarial attacks raises concerns for the real-world applications. Existing defense methods can resist some attacks, but suffer unbearable performance degradation under other unknown attacks. This is due to their reliance on either limited observed adversarial examples to optimize (adversarial training) or specific heuristics to alter graph or model structures (graph purification or robust aggregation). In this paper, we propose an Invariant causal DEfense method against adversarial Attacks (IDEA), providing a new perspective to address this issue. The method aims to learn causal features that possess strong predictability for labels and invariant predictability across attacks, to achieve graph adversarial robustness. Through modeling and analyzing the causal relationships in graph adversarial attacks, we design two invariance objectives to learn the causal features. Extensive experiments demonstrate that our IDEA significantly outperforms all the baselines under both poisoning and evasion attacks on five benchmark datasets, highlighting the strong and invariant predictability of IDEA. The implementation of IDEA is available at https://anonymous.4open.science/r/IDEA_repo-666B.

Predicting the Silent Majority on Graphs: Knowledge Transferable Graph Neural Network

Graphs consisting of vocal nodes ("the vocal minority") and silent nodes ("the silent majority"), namely VS-Graph, are ubiquitous in the real world. The vocal nodes tend to have abundant features and labels. In contrast, silent nodes only have incomplete features and rare labels, e.g., the description and political tendency of politicians (vocal) are abundant while not for ordinary people (silent) on the twitter's social network. Predicting the silent majority remains a crucial yet challenging problem. However, most existing message-passing based GNNs assume that all nodes belong to the same domain, without considering the missing features and distribution-shift between domains, leading to poor ability to deal with VS-Graph. To combat the above challenges, we propose Knowledge Transferable Graph Neural Network (KT-GNN), which models distribution shifts during message passing and representation learning by transferring knowledge from vocal nodes to silent nodes. Specifically, we design the domain-adapted "feature completion and message passing mechanism" for node representation learning while preserving domain difference. And a knowledge transferable classifier based on KL-divergence is followed. Comprehensive experiments on real-world scenarios (i.e., company financial risk assessment and political elections) demonstrate the superior performance of our method. Our source code has been open sourced.

Company-as-Tribe: Company Financial Risk Assessment on Tribe-Style Graph with Hierarchical Graph Neural Networks

Company financial risk is ubiquitous and early risk assessment for listed companies can avoid considerable losses. Traditional methods mainly focus on the financial statements of companies and lack the complex relationships among them. However, the financial statements are often biased and lagged, making it difficult to identify risks accurately and timely. To address the challenges, we redefine the problem as \textbf{company financial risk assessment on tribe-style graph} by taking each listed company and its shareholders as a tribe and leveraging financial news to build inter-tribe connections. Such tribe-style graphs present different patterns to distinguish risky companies from normal ones. However, most nodes in the tribe-style graph lack attributes, making it difficult to directly adopt existing graph learning methods (e.g., Graph Neural Networks(GNNs)). In this paper, we propose a novel Hierarchical Graph Neural Network (TH-GNN) for Tribe-style graphs via two levels, with the first level to encode the structure pattern of the tribes with contrastive learning, and the second level to diffuse information based on the inter-tribe relations, achieving effective and efficient risk assessment. Extensive experiments on the real-world company dataset show that our method achieves significant improvements on financial risk assessment over previous competing methods. Also, the extensive ablation studies and visualization comprehensively show the effectiveness of our method.

Towards Generalizable Graph Contrastive Learning: An Information Theory Perspective

Graph contrastive learning (GCL) emerges as the most representative approach for graph representation learning, which leverages the principle of maximizing mutual information (InfoMax) to learn node representations applied in downstream tasks. To explore better generalization from GCL to downstream tasks, previous methods heuristically define data augmentation or pretext tasks. However, the generalization ability of GCL and its theoretical principle are still less reported. In this paper, we first propose a metric named GCL-GE for GCL generalization ability. Considering the intractability of the metric due to the agnostic downstream task, we theoretically prove a mutual information upper bound for it from an information-theoretic perspective. Guided by the bound, we design a GCL framework named InfoAdv with enhanced generalization ability, which jointly optimizes the generalization metric and InfoMax to strike the right balance between pretext task fitting and the generalization ability on downstream tasks. We empirically validate our theoretical findings on a number of representative benchmarks, and experimental results demonstrate that our model achieves state-of-the-art performance.

Hierarchical Estimation for Effective and Efficient Sampling Graph Neural Network

Improving the scalability of GNNs is critical for large graphs. Existing methods leverage three sampling paradigms including node-wise, layer-wise and subgraph sampling, then design unbiased estimator for scalability. However, the high variance still severely hinders GNNs' performance. On account that previous studies either lacks variance analysis or only focus on a particular sampling paradigm, we firstly propose an unified node sampling variance analysis framework and analyze the core challenge "circular dependency" for deriving the minimum variance sampler, i. e., sampling probability depends on node embeddings while node embeddings can not be calculated until sampling is finished. Existing studies either ignore the node embeddings or introduce external parameters, resulting in the lack of a both efficient and effective variance reduction methods. Therefore, we propose the \textbf{H}ierarchical \textbf{E}stimation based \textbf{S}ampling GNN (HE-SGNN) with first level estimating the node embeddings in sampling probability to break circular dependency, and second level employing sampling GNN operator to estimate the nodes' representations on the entire graph. Considering the technical difference, we propose different first level estimator, i.e., a time series simulation for layer-wise sampling and a feature based simulation for subgraph sampling. The experimental results on seven representative datasets demonstrate the effectiveness and efficiency of our method.