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Graph Neural Nets (GNNs) have received increasing attentions, partially due to their superior performance in many node and graph classification tasks. However, there is a lack of understanding on what they are learning and how sophisticated…

In the past three decades, a wide array of computational methodologies and simulation frameworks has emerged to address the complexities of modeling multi-phase flow and transport processes in fractured porous media. The conformal mesh…

We propose excess Gibbs free energy graph neural networks (GE-GNNs) for predicting composition-dependent activity coefficients of binary mixtures. The GE-GNN architecture ensures thermodynamic consistency by predicting the molar excess…

Click-through rate (CTR) prediction is an essential task in web applications such as online advertising and recommender systems, whose features are usually in multi-field form. The key of this task is to model feature interactions among…

We present GERN, a novel scalable framework for training GNNs in node classification tasks, based on effective resistance, a standard tool in spectral graph theory. Our method progressively refines the GNN weights on a sequence of random…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

This work proposes a novel methodology for turbulence modeling in Large Eddy Simulation (LES) based on Graph Neural Networks (GNNs), which embeds the discrete rotational, reflectional and translational symmetries of the Navier-Stokes…

We present two families of sub-grid scale (SGS) turbulence models developed for large-eddy simulation (LES) purposes. Their development required the formulation of physics-informed robust and efficient Deep Learning (DL) algorithms which,…

Graph neural networks (GNNs) have become compelling models designed to perform learning and inference on graph-structured data. However, little work has been done to understand the fundamental limitations of GNNs for scaling to larger…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

Gaussian processes (GPs) are an attractive class of machine learning models because of their simplicity and flexibility as building blocks of more complex Bayesian models. Meanwhile, graph neural networks (GNNs) emerged recently as a…

This paper presents a machine learning-based framework for topology optimization of self-supporting structures, specifically tailored for additive manufacturing (AM). By employing a graph neural network (GNN) that acts as a neural field…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Surrogate models are essential for fast and accurate surface pressure and friction predictions during design optimization of complex lifting surfaces. This study focuses on predicting pressure distribution over two-dimensional airfoils…

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) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Graph neural network (GNN) has shown convincing performance in learning powerful node representations that preserve both node attributes and graph structural information. However, many GNNs encounter problems in effectiveness and efficiency…

General circulation models (GCMs) typically have a grid size of 25--200 km. Parametrizations are used to represent diabatic processes such as radiative transfer and cloud microphysics and account for sub-grid-scale motions and variability.…