Towards Anomaly-resistant Graph Neural Networks via Reinforcement Learning

Recent work has shown that graph neural networks (GNNs) are vulnerable to adversarial attacks on graph data. Common attack approaches are typically informed, i.e. they have access to information about node attributes such as labels and feature vectors. In this work, we study adversarial attacks that are uninformed, where an attacker only has access to the graph structure, but no information about node attributes. Here the attacker aims to exploit structural knowledge and assumptions, which GNN models make about graph data. In particular, literature has shown that structural node centrality and similarity have a strong influence on learning with GNNs. Therefore, we study the impact of centrality and similarity on adversarial attacks on GNNs. We demonstrate that attackers can exploit this information to decrease the performance of GNNs by focusing on injecting links between nodes of low similarity and, surprisingly, low centrality. We show that structure-based uninformed attacks can approach the performance of informed attacks, while being computationally more efficient. With our paper, we present a new attack strategy on GNNs that we refer to as Structack. Structack can successfully manipulate the performance of GNNs with very limited information while operating under tight computational constraints. Our work contributes towards building more robust machine learning approaches on graphs.

Handling noisy labels during neural network training is fundamental, as such noise can skew model optimization, leading to diminished performance. This article zeroes in on node classification using graph neural networks (GNNs), renowned for their adeptness in harnessing both node attributes and edge connections. Nevertheless, GNNs, due to their inherent feature propagation and information amalgamation, are more susceptible to misdirection from label noise than conventional neural networks. While existing robust GNNs offer defenses against noise's adverse effects, they often underrate risks posed by noisy labels during training or undervalue the significance of fortifying edges against erroneous aggregation and noisy edges. Addressing these gaps, we introduce a novel robust GNN framework, noise-mitigating GNN (NomiGNN), designed to enhance the robustness of GNNs against label noise. NomiGNN estimates noise distributions and refines loss optimization to counteract noise during training. Moreover, by instituting edge labels for a fresh prediction task, we facilitate learning sample relationships via same-label probabilities, mitigating mis-aggregation from noisy edges and bolstering node classification. Supplementing this, we incorporate pseudoedge labeling and iterative learning to remedy label shortages and estimation inaccuracies. NomiGNN is substantiated by both theoretical rationale and empirical evidence. Experimental evaluations on five real-world graphs highlight NomiGNN's superior resilience against noisy label corruption, outperforming eight benchmark GNN models.

Graph neural networks (GNNs) have made rapid developments in the recent years. Due to their great ability in modeling graph-structured data, GNNs are vastly used in various applications, including high-stakes scenarios such as financial analysis, traffic predictions, and drug discovery. Despite their great potential in benefiting humans in the real world, recent study shows that GNNs can leak private information, are vulnerable to adversarial attacks, can inherit and magnify societal bias from training data and lack interpretability, which have risk of causing unintentional harm to the users and society. For example, existing works demonstrate that attackers can fool the GNNs to give the outcome they desire with unnoticeable perturbation on training graph. GNNs trained on social networks may embed the discrimination in their decision process, strengthening the undesirable societal bias. Consequently, trust-worthy GNNs in various aspects are emerging to prevent the harm from GNN models and increase the users’ trust in GNNs. In this paper, we give a comprehensive survey of GNNs in the computational aspects of privacy, robustness, fairness, and explainability. For each aspect, we give the taxonomy of the related methods and formulate the general frameworks for the multiple categories of trustworthy GNNs. We also discuss the future research directions of each aspect and connections between these aspects to help achieve trustworthiness.

Sex classification is a major benchmark of previous work in learning on the structural connectome, a naturally occurring brain graph that has proven useful for studying cognitive function and impairment. While graph neural networks (GNNs), specifically graph convolutional networks (GCNs), have gained popularity lately for their effectiveness in learning on graph data, achieving strong performance in adult sex classification tasks, their application to pediatric populations remains unexplored. We seek to characterize the capacity for GNN models to learn connectomic patterns on pediatric data through an exploration of training techniques and architectural design choices. Two datasets comprising an adult BRIGHT dataset (N = 147 Hodgkin's lymphoma survivors and N = 162 age similar controls) and a pediatric Human Connectome Project in Development (HCP-D) dataset (N = 135 healthy subjects) were utilized. Two GNN models (GCN simple and GCN residual), a deep neural network (multi-layer perceptron), and two standard machine learning models (random forest and support vector machine) were trained. Architecture exploration experiments were conducted to evaluate the impact of network depth, pooling techniques, and skip connections on the ability of GNN models to capture connectomic patterns. Models were assessed across a range of metrics including accuracy, AUC score, and adversarial robustness. GNNs outperformed other models across both populations. Notably, adult GNN models achieved 85.1% accuracy in sex classification on unseen adult participants, consistent with prior studies. The extension of the adult models to the pediatric dataset and training on the smaller pediatric dataset were sub-optimal in their performance. Using adult data to augment pediatric models, the best GNN achieved comparable accuracy across unseen pediatric (83.0%) and adult (81.3%) participants. Adversarial sensitivity experiments showed that the simple GCN remained the most robust to perturbations, followed by the multi-layer perceptron and the residual GCN. These findings underscore the potential of GNNs in advancing our understanding of sex-specific neurological development and disorders and highlight the importance of data augmentation in overcoming challenges associated with small pediatric datasets. Further, they highlight relevant tradeoffs in the design landscape of connectomic GNNs. For example, while the simpler GNN model tested exhibits marginally worse accuracy and AUC scores in comparison to the more complex residual GNN, it demonstrates a higher degree of adversarial robustness.

Subgraph isomorphism counting is an important problem on graphs, as many graph-based tasks exploit recurring subgraph patterns. Classical methods usually boil down to a backtracking framework that needs to navigate a huge search space with prohibitive computational cost. Some recent studies resort to graph neural networks (GNNs) to learn a low-dimensional representation for both the query and input graphs, in order to predict the number of subgraph isomorphisms on the input graph. However, typical GNNs employ a node-centric message passing scheme that receives and aggregates messages on nodes, which is inadequate in complex structure matching for isomorphism counting. Moreover, on an input graph, the space of possible query graphs is enormous, and different parts of the input graph will be triggered to match different queries. Thus, expecting a fixed representation of the input graph to match diversely structured query graphs is unrealistic. In this paper, we propose a novel GNN called Count-GNN for subgraph isomorphism counting, to deal with the above challenges. At the edge level, given that an edge is an atomic unit of encoding graph structures, we propose an edge-centric message passing scheme, where messages on edges are propagated and aggregated based on the edge adjacency to preserve fine-grained structural information. At the graph level, we modulate the input graph representation conditioned on the query, so that the input graph can be adapted to each query individually to improve their matching. Finally, we conduct extensive experiments on a number of benchmark datasets to demonstrate the superior performance of Count-GNN.

Explainability is crucial for probing graph neural networks (GNNs), answering questions like "Why the GNN model makes a certain prediction?". Feature attribution is a prevalent technique of highlighting the explanatory subgraph in the input graph, which plausibly leads the GNN model to make its prediction. Various attribution methods have been proposed to exploit gradient-like or attention scores as the attributions of edges, then select the salient edges with top attribution scores as the explanation. However, most of these works make an untenable assumption - the selected edges are linearly independent - thus leaving the dependencies among edges largely unexplored, especially their coalition effect. We demonstrate unambiguous drawbacks of this assumption - making the explanatory subgraph unfaithful and verbose. To address this challenge, we propose a reinforcement learning agent, Reinforced Causal Explainer (RC-Explainer). It frames the explanation task as a sequential decision process - an explanatory subgraph is successively constructed by adding a salient edge to connect the previously selected subgraph. Technically, its policy network predicts the action of edge addition, and gets a reward that quantifies the action's causal effect on the prediction. Such reward accounts for the dependency of the newly-added edge and the previously-added edges, thus reflecting whether they collaborate together and form a coalition to pursue better explanations. It is trained via policy gradient to optimize the reward stream of edge sequences. As such, RC-Explainer is able to generate faithful and concise explanations, and has a better generalization power to unseen graphs. When explaining different GNNs on three graph classification datasets, RC-Explainer achieves better or comparable performance to state-of-the-art approaches w.r.t. two quantitative metrics: predictive accuracy, contrastivity, and safely passes sanity checks and visual inspections. Codes and datasets are available at https://github.com/xiangwang1223/reinforced_causal_explainer.

Graph neural networks (GNNs) find applications in various domains such as computational biology, natural language processing, and computer security. Owing to their popularity, there is an increasing need to explain GNN predictions since GNNs are black-box machine learning models. One way to address this issue involves using counterfactual reasoning where the objective is to alter the GNN prediction by minimal changes in the input graph. Existing methods for counterfactual explanation of GNNs are limited to instance-specific local reasoning. This approach has two major limitations of not being able to offer global recourse policies and overloading human cognitive ability with too much information. In this work, we study the global explainability of GNNs through global counterfactual reasoning. Specifically, we want to find a small set of representative counterfactual graphs that explains all input graphs. Towards this goal, we propose GCF Explainer , a novel algorithm powered by vertex-reinforced random walks on an edit map of graphs with a greedy summary . Extensive experiments on real graph datasets show that the global explanation from GCF Explainer provides important high-level insights of the model behavior and achieves a 46.9% gain in recourse coverage, a 9.5% reduction in recourse cost compared to the state-of-the-art local counterfactual explainers. We also demonstrate that GCF Explainer generates explanations that are more consistent with input dataset characteristics, and is robust under adversarial attacks. In addition, K-GCF Explainer , which incorporates a graph clustering component into GCF Explainer , is introduced as a more competitive extension for datasets with a clustering structure, leading to superior performance in three out of four datasets in the experiments and better scalability.

The n-octanol/buffer solution distribution coefficient at pH = 7.4 (log D7.4) is an indicator of lipophilicity, and it influences a wide variety of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and druggability of compounds. In log D7.4 prediction, graph neural networks (GNNs) can uncover subtle structure-property relationships (SPRs) by automatically extracting features from molecular graphs that facilitate the learning of SPRs, but their performances are often limited by the small size of available datasets. Herein, we present a transfer learning strategy called pretraining on computational data and then fine-tuning on experimental data (PCFE) to fully exploit the predictive potential of GNNs. PCFE works by pretraining a GNN model on 1.71 million computational log D data (low-fidelity data) and then fine-tuning it on 19,155 experimental log D7.4 data (high-fidelity data). The experiments for three GNN architectures (graph convolutional network (GCN), graph attention network (GAT), and Attentive FP) demonstrated the effectiveness of PCFE in improving GNNs for log D7.4 predictions. Moreover, the optimal PCFE-trained GNN model (cx-Attentive FP, Rtest2 = 0.909) outperformed four excellent descriptor-based models (random forest (RF), gradient boosting (GB), support vector machine (SVM), and extreme gradient boosting (XGBoost)). The robustness of the cx-Attentive FP model was also confirmed by evaluating the models with different training data sizes and dataset splitting strategies. Therefore, we developed a webserver and defined the applicability domain for this model. The webserver (http://tools.scbdd.com/chemlogd/) provides free log D7.4 prediction services. In addition, the important descriptors for log D7.4 were detected by the Shapley additive explanations (SHAP) method, and the most relevant substructures of log D7.4 were identified by the attention mechanism. Finally, the matched molecular pair analysis (MMPA) was performed to summarize the contributions of common chemical substituents to log D7.4, including a variety of hydrocarbon groups, halogen groups, heteroatoms, and polar groups. In conclusion, we believe that the cx-Attentive FP model can serve as a reliable tool to predict log D7.4 and hope that pretraining on low-fidelity data can help GNNs make accurate predictions of other endpoints in drug discovery.

A novel ensemble local graph structure based feature extraction network for EEG signal analysis

Past events have revealed that widespread blackouts are mostly a result of cascading failures in the power grid. Understanding the underlining mechanisms of cascading failures can help in developing strategies to minimize the risk of such events. Moreover, a real-time detection of precursors to cascading failures will help operators take measures to prevent their propagation. Currently, the well-established probabilistic and physics-based models of cascading failures offer low computational efficiency, hindering them to be used only as offline tools. In this work, we develop a data-driven methodology for online estimation of the risk of cascading failures. We utilize a physics-based cascading failure model to generate a cascading failure dataset considering different operating conditions and failure scenarios, thus obtaining a sample space covering a large set of power grid states that are labeled as safe or unsafe. We use the synthetic data to train deep learning architectures, namely Feed-forward Neural Networks (FNN) and Graph Neural Networks (GNN). With the development of GNNs, improved performance is achieved with graph-structured data, and GNNs can generalize to graphs of diverse sizes. A comparison between FNN and GNN is made and the GNNs inductive capability is demonstrated via test grids. Furthermore, we apply transfer learning to improve the performance of a pre-trained GNN model on power grids not seen in the training process. The GNN model shows accuracy and balanced accuracy above 96% on selected test datasets not used in the training. Conversely, the FNN shows accuracy above 85% and balanced accuracy above 81% on test datasets unseen during training. Overall, the GNN model is successful in determining, if one or several simultaneous outages result in a critical grid state, under specific grid operating conditions.

Recent advances in Graph Neural Networks (GNNs) have changed the landscape of modern graph analytics. The complexity of GNN training and the scalability challenges have also sparked interest from the systems community, with efforts to build systems that provide higher efficiency and schemes to reduce costs. However, we observe that many such systems basically "reinvent the wheel" of much work done in the database world on scalable graph analytics engines. Further, they often tightly couple the scalability treatments of graph data processing with that of GNN training, resulting in entangled complex problems and systems that often do not scale well on one of those axes. In this paper, we ask a fundamental question: How far can we push existing systems for scalable graph analytics and deep learning (DL) instead of building custom GNN systems? Are compromises inevitable on scalability and/or runtimes? We propose Lotan, the first scalable and optimized data system for full-batch GNN training with decoupled scaling that bridges the hitherto siloed worlds of graph analytics systems and DL systems. Lotan offers a series of technical innovations, including re-imagining GNN training as query plan-like dataflows, execution plan rewriting, optimized data movement between systems, a GNN-centric graph partitioning scheme, and the first known GNN model batching scheme. We prototyped Lotan on top of GraphX and PyTorch. An empirical evaluation using several real-world benchmark GNN workloads reveals a promising nuanced picture: Lotan significantly surpasses the scalability of state-of-the-art custom GNN systems, while often matching or being only slightly behind on time-to-accuracy metrics in some cases. We also show the impact of our system optimizations. Overall, our work shows that the GNN world can indeed benefit from building on top of scalable graph analytics engines. Lotan's new level of scalability can also empower new ML-oriented research on ever-larger graphs and GNNs.

Graph Neural Networks (GNNs) have demonstrated significant success in various graph-related tasks. However, their performance is highly dependent on the availability of sufficient, class-balanced annotated data and an accurate graph structure. GNNs are vulnerable to substantial performance degradation when confronted with limited annotated samples, class imbalance, or noisy graph structures. First, a Dual GNN learning framework is introduced for semi-supervised node classification under limited supervision. The framework comprises two GNN-based node prediction modules: a primary module, which uses the input graph structure to induce standard node embeddings and predictions, and an auxiliary module, which leverages spectral clustering to construct a new graph structure and learn new node embeddings and predictions. These modules collaborate to enable end-to-end learning of discriminative node representations. Next, a graph augmentation method called Graph Dual Mixup (GDM) is proposed for graph classification with scarce labels. GDM employs a graph structural auto-encoder to learn structural embeddings, applying mixup in the learned structural embedding space to generate new graph structures. Additionally, mixup is applied to input node features, generating node features for new graph instances. Together, these generated node features and graph structures contribute new graphs that increase the size and diversity of the labeled dataset, improving classification performance. To enhance robustness against adversarial attacks on graph structures, an Efficient Low-Rank GNN is introduced. This approach learns robust low-rank sparse graph structures through a two-stage process. In the first stage, Singular Value Decomposition is used to estimate a low-rank approximation of the graph structure. This estimate is refined in the second stage by jointly learning a low-rank sparse graph structure alongside the GNN model, resulting in enhanced robustness. Finally, to address class-imbalanced node classification, a Unified GNN Learning (Uni-GNN) framework is proposed. Uni-GNN integrates structural and semantic connectivity representations to extend the propagation of embeddings to non-adjacent structural neighbors and semantically similar nodes, facilitating the diffusion of discriminative information. Additionally, it incorporates a balanced pseudo-label generation mechanism to improve the representations of minority classes. Comprehensive evaluations on benchmark datasets demonstrate that these methods outperform state-of-the-art approaches and hold significant potential for advancing GNN learning with limited supervision.

Graph Neural Networks (GNNs) have achieved remarkable success in recent years due to their powerful ability to model non-Euclidean data structures and complex relationships. However, as graph sizes and model complexities continue to grow, the efficient deployment of GNNs across various hardware platforms presents significant challenges. The two main computation modes in GNN inference exhibit distinct characteristics in sparsity and computational density, which results in imbalanced workload distribution and inefficient utilization of compute and memory bandwidth. Furthermore, subgraph partitioning strategies, commonly adopted to address on-chip resource constraints, frequently introduce write-back overhead and port conflicts, thereby limiting overall system throughput. To address these challenges, we propose TernaryGNNs, a high-throughput, area-efficient ternary weight GNN inference framework targeting CPU-FPGA heterogeneous platforms. First, we introduce a precision-preserving ternary quantization method that maintains model accuracy with 1.016% degradation, while achieving an average weight sparsity of 81.1% and a parameter reduction rate of 94.71%. Next, by exploiting sparsity, we reformulate GNN inference as Sparse Matrix–Dense Matrix Multiplication (SpMM) or Sparse General Matrix–Matrix Multiplication (SpGEMM) computation and propose a unified sparse-optimized processor architecture. Finally, we present a comprehensive software–hardware co-design framework that ensures adaptability to the evolving landscape of diverse GNN model architectures. Our framework supports nine mainstream GNN models. Compared to the State-of-the-Art (SOTA) general-purpose GNN processor GraphOPU, TernaryGNNs achieves an average \(2.79\times\) hardware performance improvement, \(1.70\times\) end-to-end performance improvement, and \(2.83\times\) area-efficiency improvement. Compared to the leading overlay accelerator FP-GNN, it delivers \(6.73\times\) hardware performance improvement on average.

In node classification, traditional graph neural networks (GNNs) typically assume implicit homophily, indicating that intraclass nodes are likely connected. However, real-world graphs frequently exhibit heterophily, in which interclass nodes are also commonly connected. To address this challenge, recent methods have adopted approaches such as expanding local neighborhoods and employing adaptive message aggregation to enhance the GNN performance on heterophily graphs. Nevertheless, these methods are restricted by the homophily assumption and fail to effectively capture long-range dependencies (e.g., widely separated intraclass nodes) and insufficiently leverage the graph topology. This study investigates the performance differences of GNN when it is applied to both homophily and heterophily graphs and finds that the distinguishability of neighborhood label distributions (NLDs) exhibits a significant correlation with the accuracy of node classification. To assess the impact of NLD on node classification, this study proposes a novel homophily metric based on node distinguishability. Subsequently, this study introduces a new GNN model named NLD-based GNN (NLDGNN) for node classification. First, NLDGNN initializes node representations by integrating node features with node NLDs. To address long-range dependencies in heterophily graphs, NLDGNN utilizes the global label relationship matrix with low-rank characteristics for global message passing. By combining the attention scores derived from the initial node representations, NLDGNN constructs the global label relationship matrix for enhanced message passing, thereby improving the expressiveness of node representations. Experimental results indicate that NLDGNN outperforms existing GNN models on both real-world homophily and heterophily graphs. The code of this study is available at https://github.com/wanli6/NLDGNN.

Graph neural networks (GNNs) have achieved remarkable performance in many graph analytics tasks such as node classification, link prediction and graph clustering. Existing GNN systems (e.g., PyG and DGL) adopt a tensor-centric programming model and train GNNs with manually written operators. Such design results in poor usability due to the large semantic gap between the API and the GNN models, and suffers from inferior efficiency because of high memory consumption and massive data movement. We demonstrateSeastar, a novel GNN training framework that adopts avertex-centric programming paradigm and supportsautomatic kernel generation, to simplify model development and improve training efficiency. We will (i) show how to express GNN models succinctly using a visual drag-and-drop'' interface or Seastar's vertex-centric python API; (ii) demonstrate the performance advantage of Seastar over existing GNN systems in convergence speed, training throughput and memory consumption; and (iii) illustrate how Seastar's optimizations (e.g., operator fusion and constant folding) improve training efficiency by profiling the run-time performance.