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Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with graph convolution neural networks (GCNNs) reporting…
Interpretable brain network models for disease prediction are of great value for the advancement of neuroscience. GNNs are promising to model complicated network data, but they are prone to overfitting and suffer from poor interpretability,…
Heterogeneous graph neural networks (HGNs) are prominent approaches to node classification tasks on heterogeneous graphs. Despite the superior performance, insights about the predictions made from HGNs are obscure to humans. Existing…
Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid…
Nowadays, deep prediction models, especially graph neural networks, have a majorplace in critical applications. In such context, those models need to be highlyinterpretable or being explainable by humans, and at the societal scope, this…
Explainable AI (XAI) in medical histopathology is essential for enhancing the interpretability and clinical trustworthiness of deep learning models in cancer diagnosis. However, the black-box nature of these models often limits their…
Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise…
Graph regression is a fundamental task that has gained significant attention in various graph learning tasks. However, the inference process is often not easily interpretable. Current explanation techniques are limited to understanding…
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…
Ensuring transparency and trust in artificial intelligence (AI) models is essential as they are increasingly deployed in safety-critical and high-stakes domains. Explainable AI (XAI) has emerged as a promising approach to address this…
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…
Today we have a good theoretical understanding of the representational power of Graph Neural Networks (GNNs). For example, their limitations have been characterized in relation to a hierarchy of Weisfeiler-Lehman (WL) isomorphism tests.…
Uncertainty quantification is essential for deploying reliable Graph Neural Networks (GNNs), where existing approaches primarily rely on Bayesian inference or ensembles. In this paper, we introduce the first credal graph neural networks…
Graph Neural Networks (GNNs) are a popular approach for predicting graph structured data. As GNNs tightly entangle the input graph into the neural network structure, common explainable AI approaches are not applicable. To a large extent,…
Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…
Graph Neural Networks (GNNs) have made rapid developments in the recent years. Due to their great ability in modeling graph-structured data, GNNs are vastly used in various applications, including high-stakes scenarios such as financial…
Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…
Convolutional neural networks (CNNs) have recently attracted great attention in geoscience due to their ability to capture non-linear system behavior and extract predictive spatiotemporal patterns. Given their black-box nature however, and…
Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…
Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…