相关论文: Global Attention based Graph Convolutional Neural …

This study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance new materials discovery. Graphitic carbon nitride (g-C3N4)…

Graph neural networks (GNN) have recently been applied to exploit knowledge graph (KG) for recommendation. Existing GNN-based methods explicitly model the dependency between an entity and its local graph context in KG (i.e., the set of its…

Locating discriminative parts plays a key role in fine-grained visual classification due to the high similarities between different objects. Recent works based on convolutional neural networks utilize the feature maps taken from the last…

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

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…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Graph Neural Networks (GNNs) are deep learning methods which provide the current state of the art performance in node classification tasks. GNNs often assume homophily -- neighboring nodes having similar features and labels--, and therefore…

Graphs are useful for representing various realworld objects. However, graph neural networks (GNNs) tend to suffer from over-smoothing, where the representations of nodes of different classes become similar as the number of layers…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

Stock selection is important for investors to construct profitable portfolios. Graph neural networks (GNNs) are increasingly attracting researchers for stock prediction due to their strong ability of relation modelling and generalisation.…

Online continual learning for image classification is crucial for models to adapt to new data while retaining knowledge of previously learned tasks. This capability is essential to address real-world challenges involving dynamic…

We present graph attention networks (GATs), novel neural network architectures that operate on graph-structured data, leveraging masked self-attentional layers to address the shortcomings of prior methods based on graph convolutions or…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Graph neural networks (GNNs) have garnered significant attention due to their ability to represent graph data. Among various GNN variants, graph attention network (GAT) stands out since it is able to dynamically learn the importance of…

With the increased penetration of wind energy into the power grid, it has become increasingly important to be able to predict the expected power production for larger wind farms. Deep learning (DL) models can learn complex patterns in the…

A fast and accurate predictive tool for polymer properties is demanding and will pave the way to iterative inverse design. In this work, we apply graph convolutional neural networks (GCNN) to predict the dielectric constant and energy…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information…