相关论文: Graph Neural Network for Predicting the Effective …

Graph neural networks (GNN) has been demonstrated to be effective in classifying graph structures. To further improve the graph representation learning ability, hierarchical GNN has been explored. It leverages the differentiable pooling to…

Crystal graph neural networks predict materials properties by propagating information through local atomic environments. In conventional crystal graph convolutional neural networks (CGCNNs), this propagation depth is increased by stacking…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

Dense suspensions often exhibit shear thickening, characterized by a dramatic increase in viscosity under large external forcing. This behavior has recently been linked to the formation of a system-spanning frictional contact network (FCN),…

Graph neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing…

Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as…

The analysis of 3D point clouds has diverse applications in robotics, vision and graphics. Processing them presents specific challenges since they are naturally sparse, can vary in spatial resolution and are typically unordered. Graph-based…

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

Computational experiments are exploited in finding a well-designed processing path to optimize material structures for desired properties. This requires understanding the interplay between the processing-(micro)structure-property linkages…

In material science, image segmentation is of great significance for quantitative analysis of microstructures. Here, we propose a novel Weighted Propagation Convolution Neural Network based on U-Net (WPU-Net) to detect boundary in…

Electron cryo-microscopy (cryo-EM) produces three-dimensional (3D) maps of the electrostatic potential of biological macromolecules, including proteins. Along with knowledge about the imaged molecules, cryo-EM maps allow de novo atomic…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

This study aims to predict the spatio-temporal evolution of physical quantities observed in multi-layered display panels subjected to the drop impact of a ball. To model these complex interactions, graph neural networks have emerged as…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the…

Convolution-based and Transformer-based vision backbone networks process images into the grid or sequence structures, respectively, which are inflexible for capturing irregular objects. Though Vision GNN (ViG) adopts graph-level features…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Advent in machine learning is leaving a deep impact on various sectors including the material science domain. The present paper highlights the application of various supervised machine learning regression algorithms such as polynomial…