In the past, the dichotomy between homophily and heterophily has inspired research contributions toward a better understanding of Deep Graph Networks' inductive bias. In particular, it was believed that homophily strongly correlates with better node classification predictions of message-passing methods. More recently, however, researchers pointed out that such dichotomy is too simplistic as we can construct node classification tasks where graphs are completely heterophilic but the performances remain high. Most of these works have also proposed new quantitative metrics to understand when a graph structure is useful, which implicitly or explicitly assume the correlation between node features and target labels. Our work empirically investigates what happens when this strong assumption does not hold, by formalising two generative processes for node classification tasks that allow us to build and study ad-hoc problems. To quantitatively measure the influence of the node features on the target labels, we also use a metric we call Feature Informativeness. We construct six synthetic tasks and evaluate the performance of six models, including structure-agnostic ones. Our findings reveal that previously defined metrics are not adequate when we relax the above assumption. Our contribution to the workshop aims at presenting novel research findings that could help advance our understanding of the field.
Graph Neural Networks (GNNs) are state-of-the-art models for performing prediction tasks on graphs. While existing GNNs have shown great performance on various tasks related to graphs, little attention has been paid to the scenario where out-of-distribution (OOD) nodes exist in the graph during training and inference. Borrowing the concept from CV and NLP, we define OOD nodes as nodes with labels unseen from the training set. Since a lot of networks are automatically constructed by programs, real-world graphs are often noisy and may contain nodes from unknown distributions. In this work, we define the problem of graph learning with out-of-distribution nodes. Specifically, we aim to accomplish two tasks: 1) detect nodes which do not belong to the known distribution and 2) classify the remaining nodes to be one of the known classes. We demonstrate that the connection patterns in graphs are informative for outlier detection, and propose Out-of-Distribution Graph Attention Network (OODGAT), a novel GNN model which explicitly models the interaction between different kinds of nodes and separate inliers from outliers during feature propagation. Extensive experiments show that OODGAT outperforms existing outlier detection methods by a large margin, while being better or comparable in terms of in-distribution classification.
The emergence of large-scale pre-trained language models has revolutionized various AI research domains. Transformers-based Large Language Models (LLMs) have gradually replaced CNNs and RNNs to unify fields of computer vision and natural language processing. Compared with independent data samples such as images, videos or texts, graphs usually contain rich structural and relational information. Meanwhile, language, especially natural language, being one of the most expressive mediums, excels in describing complex structures. However, existing work on incorporating graph problems into the generative language modeling framework remains very limited. Considering the rising prominence of LLMs, it becomes essential to explore whether LLMs can also replace GNNs as the foundation model for graphs. In this paper, we propose InstructGLM (Instruction-finetuned Graph Language Model) with highly scalable prompts based on natural language instructions. We use natural language to describe multi-scale geometric structure of the graph and then instruction finetune an LLM to perform graph tasks, which enables Generative Graph Learning. Our method surpasses all GNN baselines on ogbn-arxiv, Cora and PubMed datasets, underscoring its effectiveness and sheds light on generative LLMs as new foundation model for graph machine learning. Our code is open-sourced at https://github.com/agiresearch/InstructGLM.
Backdoor attacks pose a significant security risk to graph learning models. Backdoors can be embedded into the target model by inserting backdoor triggers into the training dataset, causing the model to make incorrect predictions when the trigger is present. To counter backdoor attacks, backdoor detection has been proposed. An emerging detection strategy in the vision and NLP domains is based on an intriguing phenomenon: when training models on a mixture of backdoor and clean samples, the loss on backdoor samples drops significantly faster than on clean samples, allowing backdoor samples to be easily detected by selecting samples with the lowest loss values. However, the ignorance of topological feature information on graph data limits its detection effectiveness when applied directly to the graph domain. To this end, we propose an explanation-guided backdoor detection method to take advantage of the topological information. Specifically, we train a helper model on the graph dataset, feed graph samples into the model, and then adopt explanation methods to attribute model prediction to an important subgraph. We observe that backdoor samples have distinct attribution distribution than clean samples, so the explanatory subgraph could serve as more discriminative features for detecting backdoor samples. Comprehensive experiments on multiple popular datasets and attack methods demonstrate the effectiveness and explainability of our method. Our code is available: https://github.com/GuanZihan/GNN_backdoor_detection.
Implicit Graph Neural Networks (GNNs) have achieved significant success in addressing graph learning problems recently. However, poorly designed implicit GNN layers may have limited adaptability to learn graph metrics, experience over-smoothing issues, or exhibit suboptimal convergence and generalization properties, potentially hindering their practical performance. To tackle these issues, we introduce a geometric framework for designing implicit graph diffusion layers based on a parameterized graph Laplacian operator. Our framework allows learning the metrics of vertex and edge spaces, as well as the graph diffusion strength from data. We show how implicit GNN layers can be viewed as the fixed-point equation of a Dirichlet energy minimization problem and give conditions under which it may suffer from over-smoothing during training (OST) and inference (OSI). We further propose a new implicit GNN model to avoid OST and OSI. We establish that with an appropriately chosen hyperparameter greater than the largest eigenvalue of the parameterized graph Laplacian, DIGNN guarantees a unique equilibrium, quick convergence, and strong generalization bounds. Our models demonstrate better performance than most implicit and explicit GNN baselines on benchmark datasets for both node and graph classification tasks.
Textual graphs (TGs) are graphs whose nodes correspond to text (sentences or documents), which are widely prevalent. The representation learning of TGs involves two stages: (i) unsupervised feature extraction and (ii) supervised graph representation learning. In recent years, extensive efforts have been devoted to the latter stage, where Graph Neural Networks (GNNs) have dominated. However, the former stage for most existing graph benchmarks still relies on traditional feature engineering techniques. More recently, with the rapid development of language models (LMs), researchers have focused on leveraging LMs to facilitate the learning of TGs, either by jointly training them in a computationally intensive framework (merging the two stages), or designing complex self-supervised training tasks for feature extraction (enhancing the first stage). In this work, we present SimTeG, a frustratingly Simple approach for Textual Graph learning that does not innovate in frameworks, models, and tasks. Instead, we first perform supervised parameter-efficient fine-tuning (PEFT) on a pre-trained LM on the downstream task, such as node classification. We then generate node embeddings using the last hidden states of finetuned LM. These derived features can be further utilized by any GNN for training on the same task. We evaluate our approach on two fundamental graph representation learning tasks: node classification and link prediction. Through extensive experiments, we show that our approach significantly improves the performance of various GNNs on multiple graph benchmarks.
Unsupervised multiplex graph learning (UMGL) has been shown to achieve significant effectiveness for different downstream tasks by exploring both complementary information and consistent information among multiple graphs. However, previous methods usually overlook the issues in practical applications, i.e., the out-of-sample issue and the noise issue. To address the above issues, in this paper, we propose an effective and efficient UMGL method to explore both complementary and consistent information. To do this, our method employs multiple MLP encoders rather than graph convolutional network (GCN) to conduct representation learning with two constraints, i.e., preserving the local graph structure among nodes to handle the out-of-sample issue, and maximizing the correlation of multiple node representations to handle the noise issue. Comprehensive experiments demonstrate that our proposed method achieves superior effectiveness and efficiency over the comparison methods and effectively tackles those two issues. Code is available at https://github.com/LarryUESTC/CoCoMG.
Node classification is one of the core tasks on attributed graphs, but successful graph learning solutions require sufficiently labeled data. To keep annotation costs low, active graph learning focuses on selecting the most qualitative subset of nodes that maximizes label efficiency. However, deciding which heuristic is best suited for an unlabeled graph to increase label efficiency is a persistent challenge. Existing solutions either neglect aligning the learned model and the sampling method or focus only on limited selection aspects. They are thus sometimes worse or only equally good as random sampling. In this work, we introduce a novel active graph learning approach called DiffusAL, showing significant robustness in diverse settings. Toward better transferability between different graph structures, we combine three independent scoring functions to identify the most informative node samples for labeling in a parameter-free way: i) Model Uncertainty, ii) Diversity Component, and iii) Node Importance computed via graph diffusion heuristics. Most of our calculations for acquisition and training can be pre-processed, making DiffusAL more efficient compared to approaches combining diverse selection criteria and similarly fast as simpler heuristics. Our experiments on various benchmark datasets show that, unlike previous methods, our approach significantly outperforms random selection in 100% of all datasets and labeling budgets tested.
Time series forecasting lies at the core of important real-world applications in many fields of science and engineering. The abundance of large time series datasets that consist of complex patterns and long-term dependencies has led to the development of various neural network architectures. Graph neural network approaches, which jointly learn a graph structure based on the correlation of raw values of multivariate time series while forecasting, have recently seen great success. However, such solutions are often costly to train and difficult to scale. In this paper, we propose TimeGNN, a method that learns dynamic temporal graph representations that can capture the evolution of inter-series patterns along with the correlations of multiple series. TimeGNN achieves inference times 4 to 80 times faster than other state-of-the-art graph-based methods while achieving comparable forecasting performance
In this paper, we conduct an empirical evaluation of Temporal Graph Benchmark (TGB) by extending our Dynamic Graph Library (DyGLib) to TGB. Compared with TGB, we include eleven popular dynamic graph learning methods for more exhaustive comparisons. Through the experiments, we find that (1) different models depict varying performance across various datasets, which is in line with previous observations; (2) the performance of some baselines can be significantly improved over the reported results in TGB when using DyGLib. This work aims to ease the researchers' efforts in evaluating various dynamic graph learning methods on TGB and attempts to offer results that can be directly referenced in the follow-up research. All the used resources in this project are publicly available at https://github.com/yule-BUAA/DyGLib_TGB. This work is in progress, and feedback from the community is welcomed for improvements.
Active learning improves the performance of machine learning methods by judiciously selecting a limited number of unlabeled data points to query for labels, with the aim of maximally improving the underlying classifier's performance. Recent gains have been made using sequential active learning for synthetic aperture radar (SAR) data arXiv:2204.00005. In each iteration, sequential active learning selects a query set of size one while batch active learning selects a query set of multiple datapoints. While batch active learning methods exhibit greater efficiency, the challenge lies in maintaining model accuracy relative to sequential active learning methods. We developed a novel, two-part approach for batch active learning: Dijkstra's Annulus Core-Set (DAC) for core-set generation and LocalMax for batch sampling. The batch active learning process that combines DAC and LocalMax achieves nearly identical accuracy as sequential active learning but is more efficient, proportional to the batch size. As an application, a pipeline is built based on transfer learning feature embedding, graph learning, DAC, and LocalMax to classify the FUSAR-Ship and OpenSARShip datasets. Our pipeline outperforms the state-of-the-art CNN-based methods.
Air traffic control (ATC) is a safety-critical service system that demands constant attention from ground air traffic controllers (ATCos) to maintain daily aviation operations. The workload of the ATCos can have negative effects on operational safety and airspace usage. To avoid overloading and ensure an acceptable workload level for the ATCos, it is important to predict the ATCos' workload accurately for mitigation actions. In this paper, we first perform a review of research on ATCo workload, mostly from the air traffic perspective. Then, we briefly introduce the setup of the human-in-the-loop (HITL) simulations with retired ATCos, where the air traffic data and workload labels are obtained. The simulations are conducted under three Phoenix approach scenarios while the human ATCos are requested to self-evaluate their workload ratings (i.e., low-1 to high-7). Preliminary data analysis is conducted. Next, we propose a graph-based deep-learning framework with conformal prediction to identify the ATCo workload levels. The number of aircraft under the controller's control varies both spatially and temporally, resulting in dynamically evolving graphs. The experiment results suggest that (a) besides the traffic density feature, the traffic conflict feature contributes to the workload prediction capabilities (i.e., minimum horizontal/vertical separation distance); (b) directly learning from the spatiotemporal graph layout of airspace with graph neural network can achieve higher prediction accuracy, compare to hand-crafted traffic complexity features; (c) conformal prediction is a valuable tool to further boost model prediction accuracy, resulting a range of predicted workload labels. The code used is available at \href{https://github.com/ymlasu/para-atm-collection/blob/master/air-traffic-prediction/ATC-Workload-Prediction/}{$\mathsf{Link}$}.
Despite a surge in interest in GNN development, homogeneity in benchmarking datasets still presents a fundamental issue to GNN research. GraphWorld is a recent solution which uses the Stochastic Block Model (SBM) to generate diverse populations of synthetic graphs for benchmarking any GNN task. Despite its success, the SBM imposed fundamental limitations on the kinds of graph structure GraphWorld could create. In this work we examine how two additional synthetic graph generators can improve GraphWorld's evaluation; LFR, a well-established model in the graph clustering literature and CABAM, a recent adaptation of the Barabasi-Albert model tailored for GNN benchmarking. By integrating these generators, we significantly expand the coverage of graph space within the GraphWorld framework while preserving key graph properties observed in real-world networks. To demonstrate their effectiveness, we generate 300,000 graphs to benchmark 11 GNN models on a node classification task. We find GNN performance variations in response to homophily, degree distribution and feature signal. Based on these findings, we classify models by their sensitivity to the new generators under these properties. Additionally, we release the extensions made to GraphWorld on the GitHub repository, offering further evaluation of GNN performance on new graphs.
Multivariate time-series anomaly detection is critically important in many applications, including retail, transportation, power grid, and water treatment plants. Existing approaches for this problem mostly employ either statistical models which cannot capture the non-linear relations well or conventional deep learning models (e.g., CNN and LSTM) that do not explicitly learn the pairwise correlations among variables. To overcome these limitations, we propose a novel method, correlation-aware spatial-temporal graph learning (termed CST-GL), for time series anomaly detection. CST-GL explicitly captures the pairwise correlations via a multivariate time series correlation learning module based on which a spatial-temporal graph neural network (STGNN) can be developed. Then, by employing a graph convolution network that exploits one- and multi-hop neighbor information, our STGNN component can encode rich spatial information from complex pairwise dependencies between variables. With a temporal module that consists of dilated convolutional functions, the STGNN can further capture long-range dependence over time. A novel anomaly scoring component is further integrated into CST-GL to estimate the degree of an anomaly in a purely unsupervised manner. Experimental results demonstrate that CST-GL can detect anomalies effectively in general settings as well as enable early detection across different time delays.
Leveraging network information for predictive modeling has become widespread in many domains. Within the realm of referral and targeted marketing, influencer detection stands out as an area that could greatly benefit from the incorporation of dynamic network representation due to the continuous evolution of customer-brand relationships. In this paper, we present INFLECT-DGNN, a new method for profit-driven INFLuencer prEdiCTion with Dynamic Graph Neural Networks that innovatively combines Graph Neural Networks (GNNs) and Recurrent Neural Networks (RNNs) with weighted loss functions, synthetic minority oversampling adapted to graph data, and a carefully crafted rolling-window strategy. We introduce a novel profit-driven framework that supports decision-making based on model predictions. To test the framework, we use a unique corporate dataset with diverse networks, capturing the customer interactions across three cities with different socioeconomic and demographic characteristics. Our results show how using RNNs to encode temporal attributes alongside GNNs significantly improves predictive performance, while the profit-driven framework determines the optimal classification threshold for profit maximization. We compare the results of different models to demonstrate the importance of capturing network representation, temporal dependencies, and using a profit-driven evaluation. Our research has significant implications for the fields of referral and targeted marketing, expanding the technical use of deep graph learning within corporate environments.
Graph regression is a fundamental task that has gained significant attention in various graph learning tasks. However, the inference process is often not easily interpretable. Current explanation techniques are limited to understanding Graph Neural Network (GNN) behaviors in classification tasks, leaving an explanation gap for graph regression models. In this work, we propose a novel explanation method to interpret the graph regression models (XAIG-R). Our method addresses the distribution shifting problem and continuously ordered decision boundary issues that hinder existing methods away from being applied in regression tasks. We introduce a novel objective based on the graph information bottleneck theory (GIB) and a new mix-up framework, which can support various GNNs and explainers in a model-agnostic manner. Additionally, we present a self-supervised learning strategy to tackle the continuously ordered labels in regression tasks. We evaluate our proposed method on three benchmark datasets and a real-life dataset introduced by us, and extensive experiments demonstrate its effectiveness in interpreting GNN models in regression tasks.
By treating users' interactions as a user-item graph, graph learning models have been widely deployed in Collaborative Filtering(CF) based recommendation. Recently, researchers have introduced Graph Contrastive Learning(GCL) techniques into CF to alleviate the sparse supervision issue, which first constructs contrastive views by data augmentations and then provides self-supervised signals by maximizing the mutual information between contrastive views. Despite the effectiveness, we argue that current GCL-based recommendation models are still limited as current data augmentation techniques, either structure augmentation or feature augmentation. First, structure augmentation randomly dropout nodes or edges, which is easy to destroy the intrinsic nature of the user-item graph. Second, feature augmentation imposes the same scale noise augmentation on each node, which neglects the unique characteristics of nodes on the graph. To tackle the above limitations, we propose a novel Variational Graph Generative-Contrastive Learning(VGCL) framework for recommendation. Specifically, we leverage variational graph reconstruction to estimate a Gaussian distribution of each node, then generate multiple contrastive views through multiple samplings from the estimated distributions, which builds a bridge between generative and contrastive learning. Besides, the estimated variances are tailored to each node, which regulates the scale of contrastive loss for each node on optimization. Considering the similarity of the estimated distributions, we propose a cluster-aware twofold contrastive learning, a node-level to encourage consistency of a node's contrastive views and a cluster-level to encourage consistency of nodes in a cluster. Finally, extensive experimental results on three public datasets clearly demonstrate the effectiveness of the proposed model.
Graph neural networks have shown great ability in representation (GNNs) learning on graphs, facilitating various tasks. Despite their great performance in modeling graphs, recent works show that GNNs tend to inherit and amplify the bias from training data, causing concerns of the adoption of GNNs in high-stake scenarios. Hence, many efforts have been taken for fairness-aware GNNs. However, most existing fair GNNs learn fair node representations by adopting statistical fairness notions, which may fail to alleviate bias in the presence of statistical anomalies. Motivated by causal theory, there are several attempts utilizing graph counterfactual fairness to mitigate root causes of unfairness. However, these methods suffer from non-realistic counterfactuals obtained by perturbation or generation. In this paper, we take a causal view on fair graph learning problem. Guided by the casual analysis, we propose a novel framework CAF, which can select counterfactuals from training data to avoid non-realistic counterfactuals and adopt selected counterfactuals to learn fair node representations for node classification task. Extensive experiments on synthetic and real-world datasets show the effectiveness of CAF. Our code is available at https://github.com/TimeLovercc/CAF-GNN.
Graph collaborative filtering (GCF) has gained considerable attention in recommendation systems by leveraging graph learning techniques to enhance collaborative filtering (CF). One classical approach in GCF is to learn user and item embeddings with Graph Convolutional Network (GCN) and utilize these embeddings for CF models. However, existing GCN-based methods are insufficient in generating satisfactory embeddings for CF models. This is because they fail to model complex node dependencies and variable relation dependencies from a given graph, making the learned embeddings fragile to uncover the root causes of user interests. In this work, we propose to integrate causal modeling with the learning process of GCN-based GCF models, leveraging causality-aware graph embeddings to capture complex causal relations in recommendations. We complete the task by 1) Causal Graph conceptualization, 2) Neural Causal Model parameterization and 3) Variational inference for Neural Causal Model. Our Neural Causal Model, called Neural Causal Graph Collaborative Filtering (NCGCF), enables causal modeling for GCN-based GCF to facilitate accurate recommendations. Extensive experiments show that NCGCF provides precise recommendations that align with user preferences. We release our code and processed datasets at https://github.com/Chrystalii/CNGCF.
Clinicians are increasingly looking towards machine learning to gain insights about patient evolutions. We propose a novel approach named Multi-Modal UMLS Graph Learning (MMUGL) for learning meaningful representations of medical concepts using graph neural networks over knowledge graphs based on the unified medical language system. These representations are aggregated to represent entire patient visits and then fed into a sequence model to perform predictions at the granularity of multiple hospital visits of a patient. We improve performance by incorporating prior medical knowledge and considering multiple modalities. We compare our method to existing architectures proposed to learn representations at different granularities on the MIMIC-III dataset and show that our approach outperforms these methods. The results demonstrate the significance of multi-modal medical concept representations based on prior medical knowledge.