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Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the…
Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…
Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…
Graph neural networks (GNNs) are deep learning models designed specifically for graph data, and they typically rely on node features as the input to the first layer. When applying such a type of network on the graph without node features,…
Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth…
Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…
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…
Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike…
Mesh-based graph neural networks (GNNs) have become effective surrogates for PDE simulations, yet their deep message passing incurs high cost and over-smoothing on large, long-range meshes; hierarchical GNNs shorten propagation paths but…
Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular…
The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…
Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…
In the present work, we explore the capability of artificial neural networks (ANN) to predict the closure terms for large eddy simulations (LES) solely from coarse-scale data. To this end, we derive a consistent framework for LES closure…
Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…
Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…
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…
Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…
We present a novel machine learning approach for data assimilation applied in fluid mechanics, based on adjoint-optimization augmented by Graph Neural Networks (GNNs) models. We consider as baseline the Reynolds-Averaged Navier-Stokes…
Graph neural networks (GNNs) for link prediction can loosely be divided into two broad categories. First, \emph{node-wise} architectures pre-compute individual embeddings for each node that are later combined by a simple decoder to make…
Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark…