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Graph Neural Networks (GNNs) succeed significantly in many applications recently. However, balancing GNNs training runtime cost, memory consumption, and attainable accuracy for various applications is non-trivial. Previous training…

We propose an adaptive graph coarsening method to jointly learn graph neural network (GNN) parameters and merge nodes via K-means clustering during training. As real-world graphs grow larger, processing them directly becomes increasingly…

Turbulent problems in industrial applications are predominantly solved using Reynolds Averaged Navier Stokes (RANS) turbulence models. The accuracy of the RANS models is limited due to closure assumptions that induce uncertainty into the…

A data-driven framework for formulation of closures of the Reynolds-Average Navier--Stokes (RANS) equations is presented. In recent years, the scientific community has turned to machine learning techniques to distill a wealth of highly…

The integration of Graph Neural Networks (GNNs) and Neural Ordinary and Partial Differential Equations has been extensively studied in recent years. GNN architectures powered by neural differential equations allow us to reason about their…

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

Graph Neural Networks (GNNs) have received much attention in the graph deep learning domain. However, recent research empirically and theoretically shows that deep GNNs suffer from over-fitting and over-smoothing problems. The usual…

Turbulence modeling is a classical approach to address the multiscale nature of fluid turbulence. Instead of resolving all scales of motion, which is currently mathematically and numerically intractable, reduced models that capture the…

Modern reinforcement learning (RL) algorithms have found success by using powerful probabilistic models, such as transformers, energy-based models, and diffusion/flow-based models. To this end, RL researchers often choose to pay the price…

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Recently, the application of machine learning models has gained momentum in natural sciences and engineering, which is a natural fit due to the abundance of data in these fields. However, the modeling of physical processes from simulation…

Relational data present in real world graph representations demands for tools capable to study it accurately. In this regard Graph Neural Network (GNN) is a powerful tool, wherein various models for it have also been developed over the past…

Deep-learning-based surrogate models provide an efficient complement to numerical simulations for subsurface flow problems such as CO$_2$ geological storage. Accurately capturing the impact of faults on CO$_2$ plume migration remains a…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Graph Convolutional Network (GCN) with the powerful capacity to explore graph-structural data has gained noticeable success in recent years. Nonetheless, most of the existing GCN-based models suffer from the notorious over-smoothing issue,…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Graph neural networks (GNNs) have recently exploded in popularity thanks to their broad applicability to graph-related problems such as quantum chemistry, drug discovery, and high energy physics. However, meeting demand for novel GNN models…

Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules…

Graph Neural Networks (GNNs) for prediction tasks like node classification or edge prediction have received increasing attention in recent machine learning from graphically structured data. However, a large quantity of labeled graphs is…

Graph Neural Networks (GNNs) have been widely used for modeling graph-structured data. With the development of numerous GNN variants, recent years have witnessed groundbreaking results in improving the scalability of GNNs to work on static…