相关论文: Predicting Material Properties Using a 3D Graph Ne…

Antiferromagnetic materials are exciting quantum materials with rich physics and great potential for applications. It is highly demanded of the accurate and efficient theoretical method for determining the critical transition temperatures,…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

For successful applications of machine learning in materials informatics, it is necessary to overcome the inaccuracy of predictions ascribed to insufficient amount of data. In this study, we propose a transfer learning using a crystal graph…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical…

Group-convolutional neural networks (GCNNs) are among the most important methods for introducing symmetry as an inductive bias in deep learning: In each linear layer, GCNNs sample a transformation group $G$ densely and correlate data and…

In this study, we present a framework aimed at enhancing molecular property prediction through the integration of local descriptors obtained from large-scale pretrained machine learning potentials into three-dimensional graph neural…

This paper presents a novel approach to credit risk prediction by employing Graph Convolutional Neural Networks (GCNNs) to assess the creditworthiness of borrowers. Leveraging the power of big data and artificial intelligence, the proposed…

Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…

Machine learning methods have a long history of applications in high energy physics (HEP). Recently, there is a growing interest in exploiting these methods to reconstruct particle signatures from raw detector data. In order to benefit from…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

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…

Graph data often exhibits complex geometric heterogeneity, where structures with varying local curvature, such as tree-like hierarchies and dense communities, coexist within a single network. Existing geometric GNNs, which embed graphs into…

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Short-term traffic flow prediction is a vital branch of the Intelligent Traffic System (ITS) and plays an important role in traffic management. Graph convolution network (GCN) is widely used in traffic prediction models to better deal with…

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)…

This paper presents new designs of graph convolutional neural networks (GCNs) on 3D meshes for 3D object segmentation and classification. We use the faces of the mesh as basic processing units and represent a 3D mesh as a graph where each…