Related papers: QGShap: Quantum Acceleration for Faithful GNN Expl…

In recent years, quantum computing has emerged as a transformative force in the field of combinatorial optimization, offering novel approaches to tackling complex problems that have long challenged classical computational methods. Among…

Recently, graph neural networks (GNNs) have become an important and active research direction in deep learning. It is worth noting that most of the existing GNN-based methods learn graph representations within the Euclidean vector space.…

With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based calculations. The key quantity to estimate is atomic forces,…

Dynamic graphs are widely used to represent evolving real-world networks. Temporal Graph Neural Networks (TGNNs) have emerged as a powerful tool for processing such graphs, but the lack of transparency and explainability limits their…

Shapley values have emerged as a widely accepted and trustworthy tool, grounded in theoretical axioms, for addressing challenges posed by black-box models like deep neural networks. However, computing Shapley values encounters exponential…

Graph similarity computation (GSC) is to calculate the similarity between one pair of graphs, which is a fundamental problem with fruitful applications in the graph community. In GSC, graph edit distance (GED) and maximum common subgraph…

Knowledge Graphs (KGs) represent human-crafted factual knowledge in the form of triplets (head, relation, tail), which collectively form a graph. Question Answering over KGs (KGQA) is the task of answering natural questions grounding the…

Vulnerability detection is crucial for ensuring the security and reliability of software systems. Recently, Graph Neural Networks (GNNs) have emerged as a prominent code embedding approach for vulnerability detection, owing to their ability…

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

Graph Neural Networks (GNNs) have become important machine learning tools for graph analysis, and its explainability is crucial for safety, fairness, and robustness. Layer-wise relevance propagation for GNNs (GNN-LRP) evaluates the…

Graph Neural Networks (GNNs) excel in diverse tasks, yet their applications in high-stakes domains are often hampered by unreliable predictions. Although numerous uncertainty quantification methods have been proposed to address this…

Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

In this paper, we investigate the verification of quantized Graph Neural Networks (GNNs), where some fixed-width arithmetic is used to represent numbers. We introduce the linear-constrained validity (LVP) problem for verifying GNNs…

Quantized Neural Networks (QNNs), which use low bitwidth numbers for representing parameters and performing computations, have been proposed to reduce the computation complexity, storage size and memory usage. In QNNs, parameters and…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Solving point-wise feature correspondence in visual data is a fundamental problem in computer vision. A powerful model that addresses this challenge is to formulate it as graph matching, which entails solving a Quadratic Assignment Problem…

Quantum Signal Processing (QSP) and Quantum Singular Value Transformation (QSVT) currently stand as the most efficient techniques for implementing functions of block encoded matrices, a central task that lies at the heart of most prominent…

Graph data, with its structurally variable nature, represents complex real-world phenomena like chemical compounds, protein structures, and social networks. Traditional Graph Neural Networks (GNNs) primarily utilize the message-passing…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…