相关论文: Discovering Molecular Functional Groups Using Grap…

Deep Convolutional Neural Networks (CNNs) are capable of learning unprecedentedly effective features from images. Some researchers have struggled to enhance the parameters' efficiency using grouped convolution. However, the relation between…

Accurate prediction of agent motion trajectories is crucial for autonomous driving, contributing to the reduction of collision risks in human-vehicle interactions and ensuring ample response time for other traffic participants. Current…

Graph neural network (GNN)-based fault diagnosis (FD) has received increasing attention in recent years, due to the fact that data coming from several application domains can be advantageously represented as graphs. Indeed, this particular…

A central question in neuroscience is how self-organizing dynamic interactions in the brain emerge on their relatively static structural backbone. Due to the complexity of spatial and temporal dependencies between different brain areas,…

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

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…

Graph Neural Networks (GNNs) are a family of graph networks inspired by mechanisms existing between nodes on a graph. In recent years there has been an increased interest in GNN and their derivatives, i.e., Graph Attention Networks (GAT),…

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) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction…

Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

Spectral Graph Convolutional Networks (GCNs) are a generalization of convolutional networks to learning on graph-structured data. Applications of spectral GCNs have been successful, but limited to a few problems where the graph is fixed,…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…

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…

The rapid progress in image classification has been largely driven by the adoption of Graph Convolutional Networks (GCNs), which offer a robust framework for handling complex data structures. This study introduces a novel approach that…

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…