Related papers: On the equivalence of molecular graph convolution …

In recent years, substantial progress has been made on Graph Convolutional Networks (GCNs). However, the computing of GCN usually requires a large memory space for keeping the entire graph. In consequence, GCN is not flexible enough,…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Quantum Computing promises to solve complex combinatorial optimization problems more efficiently than classical methods, with the Quantum Approximate Optimization Algorithm (QAOA) being a leading candidate. Recent fixed-parameter variations…

In recent years, quantum computing has emerged as a transformative force in the field of combinatorial optimization, offering novel approaches to tackling complex problems that have long challenged classical computational methods. Among…

Being low-level radiation exposure and less harmful to health, low-dose computed tomography (LDCT) has been widely adopted in the early screening of lung cancer and COVID-19. LDCT images inevitably suffer from the degradation problem caused…

Convolutional neural networks (CNNs) have achieved great success on grid-like data such as images, but face tremendous challenges in learning from more generic data such as graphs. In CNNs, the trainable local filters enable the automatic…

Graph convolutional networks (GCNs) are \emph{discriminative models} that directly model the class posterior $p(y|\mathbf{x})$ for semi-supervised classification of graph data. While being effective, as a representation learning approach,…

A graph neural network (GCN) is employed in the deep energy method (DEM) model to solve the momentum balance equation in 3D for the deformation of linear elastic and hyperelastic materials due to its ability to handle irregular domains over…

Admittedly, Graph Convolution Network (GCN) has achieved excellent results on graph datasets such as social networks, citation networks, etc. However, softmax used as the decision layer in these frameworks is generally optimized with…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Within the world of machine learning there exists a wide range of different methods with respective advantages and applications. This paper seeks to present and discuss one such method, namely Convolutional Neural Networks (CNNs). CNNs are…

A graph neural network (GNN) is a good choice for predicting the chemical properties of molecules. Compared with other deep networks, however, the current performance of a GNN is limited owing to the "curse of depth." Inspired by…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

A Model capable of handling various elemental species and substances is essential for discovering new materials in the vast phase and compound space. Message-passing neural networks (MPNNs) are promising as such models, in which various…

We introduce and analyze a novel quantum machine learning model motivated by convolutional neural networks. Our quantum convolutional neural network (QCNN) makes use of only $O(\log(N))$ variational parameters for input sizes of $N$ qubits,…

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class…

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…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…