Related papers: Graph Neural Network for Predicting the Effective …

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…

Heterogeneous Graph Neural Networks (HGNNs) are powerful tools for deep learning on heterogeneous graphs. Typical HGNNs require repetitive message passing during training, limiting efficiency for large-scale real-world graphs. Recent…

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)…

We present a graph-based deep learning framework for predicting the magnetic properties of quasi-one-dimensional Ising spin systems. The lattice geometry is encoded as a graph and processed by a graph neural network (GNN) followed by fully…

In this study, we present a methodology to predict the macroscopic yield surface of metals and metallic alloys with general crystallographic textures. In previous work, we have established the use of partially input convex neural networks…

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…

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

This paper proposes a Fast Graph Convolutional Neural Network (FGRNN) architecture to predict sequences with an underlying graph structure. The proposed architecture addresses the limitations of the standard recurrent neural network (RNN),…

Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…

A Physics-Informed Dynamic Graph Neural Network (PIDGeuN) is presented to accurately, efficiently and robustly predict the nonlinear transient dynamics of microgrids in the presence of disturbances. The graph-based architecture of PIDGeuN…

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…

Breast compression simulation is essential for accurate image registration from 3D modalities to X-ray procedures like mammography. It accounts for tissue shape and position changes due to compression, ensuring precise alignment and…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Graph neural networks (GNNs) have demonstrated superior performance in collaborative recommendation through their ability to conduct high-order representation smoothing, effectively capturing structural information within users' interaction…

While convolutional neural nets (CNNs) have achieved remarkable performance for a wide range of inverse imaging applications, the filter coefficients are computed in a purely data-driven manner and are not explainable. Inspired by an…

Graph neural networks (GNNs) have recently received significant attention. Learning node-wise message propagation in GNNs aims to set personalized propagation steps for different nodes in the graph. Despite the success, existing methods…

Deep convolutional neural networks (DCNN) have enjoyed great successes in many signal processing applications because they can learn complex, non-linear causal relationships from input to output. In this light, DCNNs are well suited for the…