Certifiable Robustness and Robust Training for Graph Convolutional Networks

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 recently gained much attention for node and graph classification tasks on graph-structured data. However, multiple recent works showed that an attacker can easily make GNNs predict incorrectly via perturbing the graph structure, i.e., adding or deleting edges in the graph. We aim to defend against such attacks via developing certifiably robust GNNs. Specifically, we prove the first certified robustness guarantee of any GNN for both node and graph classifications against structural perturbation. Moreover, we show that our certified robustness guarantee is tight. Our results are based on a recently proposed technique called randomized smoothing, which we extend to graph data. We also empirically evaluate our method for both node and graph classifications on multiple GNNs and multiple benchmark datasets. For instance, on the Cora dataset, Graph Convolutional Network with our randomized smoothing can achieve a certified accuracy of 0.49 when the attacker can arbitrarily add/delete at most 15 edges in the graph.

LightGCAN: A lightweight graph convolutional attention network for user preference modeling and personalized recommendation

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.

Graph convolutional autoencoders with co-learning of graph structure and node attributes

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications. However, despite GNNs’ impressive performance, it has been observed that carefully crafted perturbations on graph structures (or nodes attributes) lead them to make wrong predictions. Presence of these adversarial examples raises serious security concerns. Most of the existing robust GNN design/training methods are only applicable to white-box settings where model parameters are known and gradient based methods can be used by performing convex relaxation of the discrete graph domain. More importantly, these methods are not efficient and scalable which make them infeasible in time sensitive tasks and massive graph datasets. To overcome these limitations, we propose a general framework which leverages the greedy search algorithms and zeroth-order methods to obtain robust GNNs in a generic and an efficient manner. On several applications, we show that the proposed techniques are significantly less computationally expensive and, in some cases, more robust than the state-of-the-art methods making them suitable to large-scale problems which were out of the reach of traditional robust training methods.

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.

Drug drug interactions (DDIs) are crucial for drug research and pharmacologia. Recently, graph neural networks (GNNs) have handled these interactions successfully and shown great predictive performance, but most computational approaches are built on an unsigned graph that commonly represents assortative relations between similar nodes. Semantic correlation between drugs, such as degressive effects or even adverse side reactions (ADRs), should be disassortative. This kind of DDIs networks can be represented as a signed graph taking drug profiles as node attributes, but negative edges have brought challenges to node embedding methods. We first propose a signed graph filtering-based convolutional network (SGFCN) for drug representations, which integrates both signed graph structures and drug profiles. Node features as graph signals are transited and aggregated with dedicated spectral filters that capture both assortativity and disassortativity of drug pairs. Furthermore, we put forward an end-to-end learning framework for DDIs, via training SGFCN together with a joint discriminator under a problem-specific loss function. Comparing with signed spectral embedding and graph convolutional networks, results on two prediction problems show SGFCN is encouraging in terms of metric indicators, and still achieves considerable level with a small-size model.

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.

Automatic building extraction from optical imagery remains a challenge due to, for example, the complexity of building shapes. Semantic segmentation is an efficient approach for this task. The latest development in deep convolutional neural networks (DCNNs) has made accurate pixel-level classification tasks possible. Yet one central issue remains: the precise delineation of boundaries. Deep architectures generally fail to produce fine-grained segmentation with accurate boundaries due to their progressive down-sampling. Hence, we introduce a generic framework to overcome the issue, integrating the graph convolutional network (GCN) and deep structured feature embedding (DSFE) into an end-to-end workflow. Furthermore, instead of using a classic graph convolutional neural network, we propose a gated graph convolutional network, which enables the refinement of weak and coarse semantic predictions to generate sharp borders and fine-grained pixel-level classification. Taking the semantic segmentation of building footprints as a practical example, we compared different feature embedding architectures and graph neural networks. Our proposed framework with the new GCN architecture outperforms state-of-the-art approaches. Although our main task in this work is building footprint extraction, the proposed method can be generally applied to other binary or multi-label segmentation tasks.

The mining and exploitation of graph structural information have been the focal points in the study of complex networks. Traditional structural measures in Network Science focus on the analysis and modelling of complex networks from the perspective of network structure, such as the centrality measures, the clustering coefficient, and motifs and graphlets, and they have become basic tools for studying and understanding graphs. In comparison, graph neural networks, especially graph convolutional networks (GCNs), are particularly effective at integrating node features into graph structures via neighbourhood aggregation and message passing, and have been shown to significantly improve the performances in a variety of learning tasks. These two classes of methods are, however, typically treated separately with limited references to each other. In this work, aiming to establish relationships between them, we provide a network science perspective of GCNs. Our novel taxonomy classifies GCNs from three structural information angles, i.e., the layer-wise message aggregation scope, the message content, and the overall learning scope. Moreover, as a prerequisite for reviewing GCNs via a network science perspective, we also summarise traditional structural measures and propose a new taxonomy for them. Finally and most importantly, we draw connections between traditional structural approaches and graph convolutional networks, and discuss potential directions for future research.

Recent studies on integrating multiple omics data highlighted the potential to advance our understanding of the cancer disease process. Computational models based on graph neural networks and attention-based architectures have demonstrated promising results for cancer classification due to their ability to model complex relationships among biological entities. However, challenges related to addressing the high dimensionality and complexity in integrating multi-omics data, as well as in constructing graph structures that effectively capture the interactions between nodes, remain active areas of research. This study evaluates graph neural network architectures for multi-omics (MO) data integration based on graph-convolutional networks (GCN), graph-attention networks (GAT), and graph-transformer networks (GTN). Differential gene expression and LASSO (Least Absolute Shrinkage and Selection Operator) regression are employed for reducing the omics data dimensionality and feature selection; hence, the developed models are referred to as LASSO-MOGCN, LASSO-MOGAT, and LASSO-MOGTN. Graph structures constructed using sample correlation matrices and protein-protein interaction networks are investigated. Experimental validation is performed with a dataset of 8,464 samples from 31 cancer types and normal tissue, comprising messenger-RNA, micro-RNA, and DNA methylation data. The results show that the models integrating multi-omics data outperformed the models trained on single omics data, where LASSO-MOGAT achieved the best overall performance, with an accuracy of 95.9%. The findings also suggest that correlation-based graph structures enhance the models’ ability to identify shared cancer-specific signatures across patients in comparison to protein-protein interaction networks-based graph structures. The code and data used in this study are available in the link (https://github.com/FadiAlharbi2024/Graph_Based_Architecture.git).

The generalization error of graph convolutional networks may enlarge with more layers

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.

Graph neural networks (GNNs) is an information - processing system that uses message passing among graph nodes. In recent years, GNN variants including graph attention network (GAT), graph convolutional network (GCN), and graph recurrent network (GRN) have shown revolutionary performance in computer vision applications using deep learning and artificial intelligence. These neural network model extensions, collect information in the form of graphs. GNN may be divided into three groups based on the challenges it solves: link prediction, node classification, graph classification. Machines can differentiate and recognise objects in image and video using standard CNNs. Extensive amount of research work needs to be done before robots can have same visual intuition as humans. GNN architectures, on the other hand, may be used to solve various image categorization and video challenges. The number of GNN applications in computer vision not limited, continues to expand. Human-object interaction, actin understanding, image categorization from a few shots and many more. In this paper use of GNN in image and video understanding, design aspects, architecture, applications and implementation challenges towards computer vision is described. GNN is a strong tool for analysing graph data and is still a relatively active area that needs further researches attention to solve many computer vision applications.