Related papers: Beyond Topological Self-Explainable GNNs: A Formal…

Graph Neural Networks (GNNs) are gaining extensive attention for their application in graph data. However, the black-box nature of GNNs prevents users from understanding and trusting the models, thus hampering their applicability. Whereas…

Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are…

The problem of interpreting the decisions of machine learning is a well-researched and important. We are interested in a specific type of machine learning model that deals with graph data called graph neural networks. Evaluating…

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…

Massive deployment of Graph Neural Networks (GNNs) in high-stake applications generates a strong demand for explanations that are robust to noise and align well with human intuition. Most existing methods generate explanations by…

As post hoc explanations are increasingly used to understand the behavior of graph neural networks (GNNs), it becomes crucial to evaluate the quality and reliability of GNN explanations. However, assessing the quality of GNN explanations is…

Understanding and explaining the predictions of Graph Neural Networks (GNNs), is crucial for enhancing their safety and trustworthiness. Subgraph-level explanations are gaining attention for their intuitive appeal. However, most existing…

We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in…

Interpretable Graph Neural Networks (GNNs) aim to reveal the underlying reasoning behind model predictions, attributing their decisions to specific subgraphs that are informative. However, existing subgraph-based interpretable methods…

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent…

Graph Neural Networks (GNNs) address two key challenges in applying deep learning to graph-structured data: they handle varying size input graphs and ensure invariance under graph isomorphism. While GNNs have demonstrated broad…

Graph Neural Network (GNN) has achieved state-of-the-art performance in various high-stake prediction tasks, but multiple layers of aggregations on graphs with irregular structures make GNN a less interpretable model. Prior methods use…

Explaining Graph Neural Networks predictions to end users of AI applications in easily understandable terms remains an unsolved problem. In particular, we do not have well developed methods for automatically evaluating explanations, in ways…

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Graph neural networks (GNNs) have achieved remarkable success as a framework for deep learning on graph-structured data. However, GNNs are fundamentally limited by their tree-structured inductive bias: the WL-subtree kernel formulation…

Graph Neural Networks (GNNs) have emerged as a promising approach for ``learning to branch'' in Mixed-Integer Linear Programming (MILP). While standard Message-Passing GNNs (MPNNs) are efficient, they theoretically lack the expressive power…

Given the increasing promise of graph neural networks (GNNs) in real-world applications, several methods have been developed for explaining their predictions. Existing methods for interpreting predictions from GNNs have primarily focused on…

Natural language explanations (NLEs) are commonly used to provide plausible free-text explanations of a model's reasoning about its predictions. However, recent work has questioned their faithfulness, as they may not accurately reflect the…