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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) are a powerful technique for machine learning on graph-structured data, yet they pose challenges in interpretability. Existing GNN explanation methods usually yield technical outputs, such as subgraphs and…
Graph neural networks (GNNs) are highly effective on a variety of graph-related tasks; however, they lack interpretability and transparency. Current explainability approaches are typically local and treat GNNs as black-boxes. They do not…
Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…
Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…
The success of Graph Neural Networks (GNNs) has led to a need for understanding their decision-making process and providing explanations for their predictions, which has given rise to explainable AI (XAI) that offers transparent…
Recently, Graph Neural Networks (GNNs) have significantly advanced the performance of machine learning tasks on graphs. However, this technological breakthrough makes people wonder: how does a GNN make such decisions, and can we trust its…
Drug repositioning holds great promise because it can reduce the time and cost of new drug development. While drug repositioning can omit various R&D processes, confirming pharmacological effects on biomolecules is essential for application…
Following a fast initial breakthrough in graph based learning, Graph Neural Networks (GNNs) have reached a widespread application in many science and engineering fields, prompting the need for methods to understand their decision process.…
Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…
Machine learned potentials are becoming a popular tool to define an effective energy model for complex systems, either incorporating electronic structure effects at the atomistic resolution, or effectively renormalizing part of the…
Graph neural networks (GNNs) have been extensively developed for graph representation learning in various application domains. However, similar to all other neural networks models, GNNs suffer from the black-box problem as people cannot…
Sensor-based Human Activity Recognition (HAR) in smart home environments is crucial for several applications, especially in the healthcare domain. The majority of the existing approaches leverage deep learning models. While these approaches…
Graph Neural Networks (GNNs), which generalize the deep neural networks to graph-structured data, have achieved great success in modeling graphs. However, as an extension of deep learning for graphs, GNNs lack explainability, which largely…
Graph neural networks have become the de facto model for learning from structured data. However, the decision-making process of GNNs remains opaque to the end user, which undermines their use in safety-critical applications. Several…
Graph Neural Networks (GNNs) have emerged as the predominant paradigm for learning from graph-structured data, offering a wide range of applications from social network analysis to bioinformatics. Despite their versatility, GNNs face…
Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…
This study explores the integration of multiple Explainable AI (XAI) techniques to enhance the interpretability of deep learning models for brain tumour detection. A custom Convolutional Neural Network (CNN) was developed and trained on the…
Graph neural networks (GNNs) are effective machine learning models for many graph-related applications. Despite their empirical success, many research efforts focus on the theoretical limitations of GNNs, i.e., the GNNs expressive power.…
Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily…