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We propose a framework that automatically transforms non-scalable GNNs into precomputation-based GNNs which are efficient and scalable for large-scale graphs. The advantages of our framework are two-fold; 1) it transforms various…

Computational Fluid Dynamics (CFD)-driven training combines machine learning (ML) with CFD solvers to develop physically consistent closure models with improved predictive accuracy. In the original framework, each ML-generated candidate…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…

Many climate processes are characterized using large systems of nonlinear differential equations; this, along with the immense amount of data required to parameterize complex interactions, means that Earth-System Model (ESM) simulations may…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Sensing the fluid flow around an arbitrary geometry entails extrapolating from the physical quantities perceived at its surface in order to reconstruct the features of the surrounding fluid. This is a challenging inverse problem, yet one…

Scientific modeling faces a tradeoff between the interpretability of mechanistic theory and the predictive power of machine learning. While existing hybrid approaches have made progress by incorporating domain knowledge into machine…

In machine learning for fluid mechanics, fully-connected neural network (FNN) only uses the local features for modelling, while the convolutional neural network (CNN) cannot be applied to data on structured/unstructured mesh. In order to…

Learning useful node and graph representations with graph neural networks (GNNs) is a challenging task. It is known that deep GNNs suffer from over-smoothing where, as the number of layers increases, node representations become nearly…

Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless,…

Graph neural networks (GNNs) have emerged as a powerful approach for solving many network mining tasks. However, learning on large graphs remains a challenge - many recently proposed scalable GNN approaches rely on an expensive…

Surrogate models for the rapid inference of nonlinear boundary value problems in mechanics are helpful in a broad range of engineering applications. However, effective surrogate modeling of applications involving the contact of deformable…

Graph Convolution Networks (GCNs) are becoming more and more popular for learning node representations on graphs. Though there exist various developments on sampling and aggregation to accelerate the training process and improve the…

The development of next-generation structural materials for harsh environments requires rapid assessment of mechanical performance and its dependence on microstructure. While full-field crystal plasticity (CP) models provide detailed…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Microfluidics have shown great promise in multiple applications, especially in biomedical diagnostics and separations. While the flow properties of these microfluidic devices can be solved by numerical methods such as computational fluid…

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

Graph Neural Networks (GNNs) are widely used for learning on graph-structured data, but scaling GNN training to massive graphs remains challenging. To enable scalable distributed training, graphs are divided into smaller partitions that are…