相关论文: ADA-GNN: Atom-Distance-Angle Graph Neural Network …

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Aims. We present an innovative artificial neural network (ANN) architecture, called Generative ANN (GANN), that computes the forward model, that is it learns the function that relates the unknown outputs (stellar atmospheric parameters, in…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Devising and analyzing learning models for spatiotemporal network data is of importance for tasks including forecasting, anomaly detection, and multi-agent coordination, among others. Graph Convolutional Neural Networks (GCNNs) are an…

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update…

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…

Prediction of protein-ligand complexes for flexible proteins remains still a challenging problem in computational structural biology and drug design. Here we present two novel deep neural network approaches with significant improvement in…

Biological functions of RNAs are determined by their three-dimensional (3D) structures. Thus, given the limited number of experimentally determined RNA structures, the prediction of RNA structures will facilitate elucidating RNA functions…

We propose AGS-GNN, a novel attribute-guided sampling algorithm for Graph Neural Networks (GNNs) that exploits node features and connectivity structure of a graph while simultaneously adapting for both homophily and heterophily in graphs.…

Graph Neural Networks (GNNs) is an architecture for structural data, and has been adopted in a mass of tasks and achieved fabulous results, such as link prediction, node classification, graph classification and so on. Generally, for a…

This study presents a Graph Neural Networks (GNNs)-based approach for predicting the effective elastic moduli of rocks from their digital CT-scan images. We use the Mapper algorithm to transform 3D digital rock images into graph datasets,…

Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…

Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure…

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of…

Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A…

Graph neural networks (GNNs) have shown great ability for node classification on graphs. However, the success of GNNs relies on abundant labeled data, while obtaining high-quality labels is costly and challenging, especially for newly…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…

Molecular featurisation refers to the transformation of molecular data into numerical feature vectors. It is one of the key research areas in molecular machine learning and computational drug discovery. Recently, message-passing graph…