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

This paper introduces Polynomial Graphical Lasso (PGL), a new approach to learning graph structures from nodal signals. Our key contribution lies in modeling the signals as Gaussian and stationary on the graph, enabling the development of a…

A dynamic graph (DG) is frequently encountered in numerous real-world scenarios. Consequently, A dynamic graph convolutional network (DGCN) has been successfully applied to perform precise representation learning on a DG. However,…

This work presents and analyzes three convolutional neural network (CNN) models for efficient pixelwise classification of images. When using convolutional neural networks to classify single pixels in patches of a whole image, a lot of…

This paper uses the peridynamic theory, which is well-suited to crack studies, to predict the crack patterns in a moving disk and classify them according to the modes and finally perform regression analysis. In that way, the crack patterns…

Protein-ligand interactions (PLIs) are fundamental to biochemical research and their identification is crucial for estimating biophysical and biochemical properties for rational therapeutic design. Currently, experimental characterization…

Production forecast based on historical data provides essential value for developing hydrocarbon resources. Classic history matching workflow is often computationally intense and geometry-dependent. Analytical data-driven models like…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Surfactants are of high importance in different industrial sectors such as cosmetics, detergents, oil recovery and drug delivery systems. Therefore, many quantitative structure-property relationship (QSPR) models have been developed for…

Graph neural networks (GNNs) have been regarded as the basic model to facilitate deep learning (DL) to revolutionize resource allocation in wireless networks. GNN-based models are shown to be able to learn the structural information about…

Effective thermal conductivity is an important property of composites for different thermal management applications. Although physics-based methods, such as effective medium theory and solving partial differential equation, dominate the…

Recent developments in graph neural networks show promise for predicting the occurrence of abnormal grain growth, which has been a particularly challenging area of research due to its apparent stochastic nature. In this study, we generate a…

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to…

Additively manufactured metals exhibit heterogeneous microstructure which dictates their material and failure properties. Experimental microstructural characterization techniques generate a large amount of data that requires expensive…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Recently, graph Convolutional Neural Networks (graph CNNs) have been widely used for graph data representation and semi-supervised learning tasks. However, existing graph CNNs generally use a fixed graph which may be not optimal for…

Fourier ptychography (FP) is a newly developed computational imaging approach that achieves both high resolution and wide field of view by stitching a series of low-resolution images captured under angle-varied illumination. So far, many…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…