Related papers: PGM-Explainer: Probabilistic Graphical Model Expla…

Temporal Graph Neural Networks (TGNN) have the ability to capture both the graph topology and dynamic dependencies of interactions within a graph over time. There has been a growing need to explain the predictions of TGNN models due to the…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Graph Neural Networks (GNNs) are gaining increasing attention on graph data learning tasks in recent years. However, in many applications, graph may be coming in an incomplete form where attributes of graph nodes are partially…

Graph neural network (GNN) models are increasingly being used for the classification of electroencephalography (EEG) data. However, GNN-based diagnosis of neurological disorders, such as Alzheimer's disease (AD), remains a relatively…

Despite the vast amount of information encoded in Knowledge Graphs (KGs), information about the class affiliation of entities remains often incomplete. Graph Convolutional Networks (GCNs) have been shown to be effective predictors of…

Graph neural networks (GNNs) have been utilized to create multi-layer graph models for a number of cybersecurity applications from fraud detection to software vulnerability analysis. Unfortunately, like traditional neural networks, GNNs…

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) are a widely used class of machine learning models for graph-structured data, based on local aggregation over neighbors. GNNs have close connections to logic. In particular, their expressive power is linked to…

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…

Probabilistic graphical models (PGMs) are powerful tools for representing statistical dependencies through graphs in high-dimensional systems. However, they are limited to pairwise interactions. In this work, we propose the simplicial…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms…

Recent years have seen a rapid expansion of the model space explored in statistical phylogenetics, emphasizing the need for new approaches to statistical model representation and software development. Clear communication and representation…

In the current era of rapidly growing digital data, evaluating the political bias and factuality of news outlets has become more important for seeking reliable information online. In this work, we study the classification problem of…

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…

Preconditioning is at the heart of iterative solutions of large, sparse linear systems of equations in scientific disciplines. Several algebraic approaches, which access no information beyond the matrix itself, are widely studied and used,…

Machine Learning algorithms are increasingly being used in recent years due to their flexibility in model fitting and increased predictive performance. However, the complexity of the models makes them hard for the data analyst to interpret…

To develop effective and efficient graph similarity learning (GSL) models, a series of data-driven neural algorithms have been proposed in recent years. Although GSL models are frequently deployed in privacy-sensitive scenarios, the user…