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Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…

A serious concern for semi-analytical galaxy formation models, aiming to simulate multi-wavelength surveys and to thoroughly explore the model parameter space, is the extremely time consuming numerical solution of the radiative transfer of…

Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to…

The fundamental principle of Graph Neural Networks (GNNs) is to exploit the structural information of the data by aggregating the neighboring nodes using a `graph convolution' in conjunction with a suitable choice for the network…

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

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…

Implicit Graph Neural Networks (GNNs) have achieved significant success in addressing graph learning problems recently. However, poorly designed implicit GNN layers may have limited adaptability to learn graph metrics, experience…

Aims. We present an innovative artificial neural network (ANN) architecture, called Generative ANN (GANN), that computes the forward model, that is it learns the function that relates the unknown outputs (stellar atmospheric parameters, in…

To solve the problem that convolutional neural networks (CNNs) are difficult to process non-grid type relational data like graphs, Kipf et al. proposed a graph convolutional neural network (GCN). The core idea of the GCN is to perform…

Cognitive task classification using machine learning plays a central role in decoding brain states from neuroimaging data. By integrating machine learning with brain network analysis, complex connectivity patterns can be extracted from…

Two architectures that generalize convolutional neural networks (CNNs) for the processing of signals supported on graphs are introduced. We start with the selection graph neural network (GNN), which replaces linear time invariant filters…

The network embedding problem that maps nodes in a graph to vectors in Euclidean space can be very useful for addressing several important tasks on a graph. Recently, graph neural networks (GNNs) have been proposed for solving such a…

This study analyzes Graph Neural Networks (GNNs) for distribution system state estimation (DSSE) by employing an interpretable Graph Neural Additive Network (GNAN) and by utilizing an edge-conditioned message-passing mechanism. The…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

Graph Neural Networks (GNNs) have demonstrated impressive performance in learning representations from graph-structured data. However, their message-passing mechanism inherently relies on the assumption of label consistency among connected…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes…

Graph convolutional neural networks (Graph-CNNs) extend traditional CNNs to handle data that is supported on a graph. Major challenges when working with data on graphs are that the support set (the vertices of the graph) do not typically…

Graph neural networks (GNNs), which learn the representation of a node by aggregating its neighbors, have become an effective computational tool in downstream applications. Over-smoothing is one of the key issues which limit the performance…