Related papers: Graph Neural Network Modeling of Grain-scale Aniso…
The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…
Weather Forecasting is an attractive challengeable task due to its influence on human life and complexity in atmospheric motion. Supported by massive historical observed time series data, the task is suitable for data-driven approaches,…
This work proposes a Graph Neural Network (GNN) modeling approach to predict the resulting surface from a particle based fabrication process. The latter consists of spray-based printing of cementitious plaster on a wall and is facilitated…
Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered…
We analyze the performance of graph neural network (GNN) architectures from the perspective of random graph theory. Our approach promises to complement existing lenses on GNN analysis, such as combinatorial expressive power and worst-case…
In an effort to develop a rapid, reliable, and cost-effective method for predicting the structure of single-phase high entropy alloys, a Graph Neural Network (ALIGNN-FF) based approach was introduced. This method was successfully tested on…
Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings…
Graph convolutional neural networks (GCNN) have been successfully applied to many different graph based learning tasks including node and graph classification, matrix completion, and learning of node embeddings. Despite their impressive…
There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…
We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…
Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…
Reliable evaluations of geotechnical hazards like landslides and debris flow require accurate simulation of granular flow dynamics. Traditional numerical methods can simulate the complex behaviors of such flows that involve solid-like to…
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) have enjoyed wide spread applications in graph-structured data. However, existing graph based applications commonly lack annotated data. GNNs are required to learn latent patterns from a limited amount of…
Mesh-based simulations play a key role when modeling complex physical systems that, in many disciplines across science and engineering, require the solution of parametrized time-dependent nonlinear partial differential equations (PDEs). In…
Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…
Neural forecasting of spatiotemporal time series drives both research and industrial innovation in several relevant application domains. Graph neural networks (GNNs) are often the core component of the forecasting architecture. However, in…
We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…
Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…
Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…