Related papers: MT-CGCNN: Integrating Crystal Graph Convolutional …

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

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…

Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the…

Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as…

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art method for graph-based learning tasks. However, training GCNs at scale is still challenging, hindering both the exploration of more sophisticated GCN architectures and…

Convolutional Neural Networks (CNNs) have recently led to incredible breakthroughs on a variety of pattern recognition problems. Banks of finite impulse response filters are learned on a hierarchy of layers, each contributing more abstract…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Porous media is widely distributed in nature, found in environments such as soil, rock formations, and plant tissues, and is crucial in applications like subsurface oil and gas extraction, medical drug delivery, and filtration systems.…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

Graph Neural Networks (GNNs) have been widely used for various learning tasks, ranging from node classification to link prediction. They have demonstrated excellent performance in multiple domains involving graph-structured data. However,…

Graph Convolutional Network (GCN) is an emerging technique that performs learning and reasoning on graph data. It operates feature learning on the graph structure, through aggregating the features of the neighbor nodes to obtain the…

Graph Neural Networks (GNNs) have achieved tremendous success in graph representation learning. Unfortunately, current GNNs usually rely on loading the entire attributed graph into network for processing. This implicit assumption may not be…

Graph convolutional learning has led to many exciting discoveries in diverse areas. However, in some applications, traditional graphs are insufficient to capture the structure and intricacies of the data. In such scenarios, multigraphs…

Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD)…

Unconstrained video recognition and Deep Convolution Network (DCN) are two active topics in computer vision recently. In this work, we apply DCNs as frame-based recognizers for video recognition. Our preliminary studies, however, show that…

Various convolutional neural networks (CNNs) were developed recently that achieved accuracy comparable with that of human beings in computer vision tasks such as image recognition, object detection and tracking, etc. Most of these networks,…

Convolutional neural networks (CNNs) can be applied to graph similarity matching, in which case they are called graph CNNs. Graph CNNs are attracting increasing attention due to their effectiveness and efficiency. However, the existing…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…

This paper reports on the use of a convolutional neural network (CNN) methodology to analyse fluorescence images of calcium-ion Coulomb crystals in the gas phase. A transfer-learning approach is adopted using the publicly available RESNET50…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…