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1. Factorized Explainer for Graph Neural Networks

   https://doi.org/10.1609/aaai.v38i11.29157  

   Huang, Rundong; Shirani, Farhad; Luo, Dongsheng (March 2024, Proceedings of the AAAI Conference on Artificial Intelligence)

   Graph Neural Networks (GNNs) have received increasing attention due to their ability to learn from graph-structured data. To open the black-box of these deep learning models, post-hoc instance-level explanation methods have been proposed to understand GNN predictions. These methods seek to discover substructures that explain the prediction behavior of a trained GNN. In this paper, we show analytically that for a large class of explanation tasks, conventional approaches, which are based on the principle of graph information bottleneck (GIB), admit trivial solutions that do not align with the notion of explainability. Instead, we argue that a modified GIB principle may be used to avoid the aforementioned trivial solutions. We further introduce a novel factorized explanation model with theoretical performance guarantees. The modified GIB is used to analyze the structural properties of the proposed factorized explainer. We conduct extensive experiments on both synthetic and real-world datasets to validate the effectiveness of our proposed factorized explainer. 

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2. GNNExplainer: Generating Explanations for Graph Neural Networks

   Ying, R.; Bourgeois, D.; You, J.; Zitnik, M.; Leskovec, J. (December 2019, Advances in neural information processing systems)

   Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs. GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating both graph structure and feature information leads to complex models and explaining predictions made by GNNs remains unsolved. Here we propose GNNEXPLAINER, the first general, model-agnostic approach for providing interpretable explanations for predictions of any GNN-based model on any graph-based machine learning task. Given an instance, GNNEXPLAINER identifies a compact subgraph structure and a small subset of node features that have a crucial role in GNN’s prediction. Further, GNNEXPLAINER can generate consistent and concise explanations for an entire class of instances. We formulate GNNEXPLAINER as an optimization task that maximizes the mutual information between a GNN’s prediction and distribution of possible subgraph structures. Experiments on synthetic and real-world graphs show that our approach can identify important graph structures as well as node features, and outperforms alternative baseline approaches by up to 43.0% in explanation accuracy. GNNEXPLAINER provides a variety of benefits, from the ability to visualize semantically relevant structures to interpretability, to giving insights into errors of faulty GNNs. 

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3. GNNGuard: Defending Graph Neural Networks against Adversarial Attacks

   Zhang, Xiang; Zitnik, Marinka (January 2020, Advances in neural information processing systems)

   null (Ed.)

   Deep learning methods for graphs achieve remarkable performance across a variety of domains. However, recent findings indicate that small, unnoticeable perturbations of graph structure can catastrophically reduce performance of even the strongest and most popular Graph Neural Networks (GNNs). Here, we develop GNNGuard, a general algorithm to defend against a variety of training-time attacks that perturb the discrete graph structure. GNNGuard can be straight-forwardly incorporated into any GNN. Its core principle is to detect and quantify the relationship between the graph structure and node features, if one exists, and then exploit that relationship to mitigate negative effects of the attack.GNNGuard learns how to best assign higher weights to edges connecting similar nodes while pruning edges between unrelated nodes. The revised edges allow for robust propagation of neural messages in the underlying GNN. GNNGuard introduces two novel components, the neighbor importance estimation, and the layer-wise graph memory, and we show empirically that both components are necessary for a successful defense. Across five GNNs, three defense methods, and five datasets,including a challenging human disease graph, experiments show that GNNGuard outperforms existing defense approaches by 15.3% on average. Remarkably, GNNGuard can effectively restore state-of-the-art performance of GNNs in the face of various adversarial attacks, including targeted and non-targeted attacks, and can defend against attacks on heterophily graphs. 

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4. Distance Encoding: Design Provably More Powerful Neural Networks for Graph Representation Learning

   Li, Pan; Wang, Yanbang; Wang, Hongwei; Leskovec, Jure. (January 2020, Neural Information Processing Systems (NeurIPS))

   Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks. 

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5. Information Obfuscation of Graph Neural Networks

   Liao, P; Zhao, H.; Xu, K; Jaakkola, T; Gordon, G; Jegelka, S; Salakhutdinov, R (July 2021, International Conference on Machine Learning (ICML))

   While the advent of Graph Neural Networks (GNNs) has greatly improved node and graph representation learning in many applications, the neighborhood aggregation scheme exposes additional vulnerabilities to adversaries seeking to extract node-level information about sensitive attributes. In this paper, we study the problem of protecting sensitive attributes by information obfuscation when learning with graph structured data. We propose a framework to locally filter out pre-determined sensitive attributes via adversarial training with the total variation and the Wasserstein distance. Our method creates a strong defense against inference attacks, while only suffering small loss in task performance. Theoretically, we analyze the effectiveness of our framework against a worst-case adversary, and characterize an inherent trade-off between maximizing predictive accuracy and minimizing information leakage. Experiments across multiple datasets from recommender systems, knowledge graphs and quantum chemistry demonstrate that the proposed approach provides a robust defense across various graph structures and tasks, while producing competitive GNN encoders for downstream tasks. 

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