Related papers: Graph Neural Network for Predicting the Effective …

We introduce a novel machine learning computational framework that aims to compute the material toughness, after subjected to a short training process on a limited meso-scale experimental dataset. The three part computational framework…

Predicting material properties of 3D printed polymer products is a challenge in additive manufacturing due to the highly localized and complex manufacturing process. The microstructure of such products is fundamentally different from the…

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by…

Graph Neural Networks (GNNs) have achieved great success in processing graph data by extracting and propagating structure-aware features. Existing GNN research designs various propagation schemes to guide the aggregation of neighbor…

A variant of the U-Net convolutional neural network architecture is proposed to estimate linear elastic compatibility stresses in a-Zr (hcp) polycrystalline grain structures. Training data was generated using VGrain software with a…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Graph Neural Networks (GNNs) are powerful models for graph-structured data, with broad applications. However, the interplay between GNN parameter optimization, expressivity, and generalization remains poorly understood. We address this by…

Graph Neural Networks (GNNs) have received considerable attention since its introduction. It has been widely applied in various fields due to its ability to represent graph structured data. However, the application of GNNs is constrained by…

In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Graph neural networks (GNNs) can learn effective node representations that significantly improve link prediction accuracy. However, most GNN-based link prediction algorithms are incompetent to predict weak ties connecting different…

Parameterized Quantum Circuits (PQCs) are essential to quantum machine learning and optimization algorithms. The expressibility of PQCs, which measures their ability to represent a wide range of quantum states, is a critical factor…

We present a three-dimensional foundation model for polycrystalline materials based on a masked autoencoder trained via large-scale self-supervised learning. The model is pretrained on $100{,}000$ voxelized synthetic face-centered cubic…

Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various fields, from gas storage to biomedicine. Diverse properties arise…

Convolutional Neural Networks (CNNs) have proved exceptional at learning representations for visual object categorization. However, CNNs do not explicitly encode objects, parts, and their physical properties, which has limited CNNs' success…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

Graph Neural Networks (GNNs) exploit signals from node features and the input graph topology to improve node classification task performance. However, these models tend to perform poorly on heterophilic graphs, where connected nodes have…

Graph neural networks (GNN) extends deep learning to graph-structure dataset. Similar to Convolutional Neural Networks (CNN) using on image prediction, convolutional and pooling layers are the foundation to success for GNN on graph…