Image de couverture de livre

Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Gong, Weiyi, Sun, Tao, Bai, Hexin, Tsai, Jeng-Yuan, Ling, Haibin, Yan, Qimin
Format:	Preprint
Publié:	2024
Sujets:	Materials Science Machine Learning
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Symmetry-guided data-driven discovery of native quantum defects in two-dimensional materials
par: Tsai, Jeng-Yuan, et autres
Publié: (2024)

Towards Accurate Prediction of Configurational Disorder Properties in Materials using Graph Neural Networks
par: Fang, Zhenyao, et autres
Publié: (2024)

Leveraging Persistent Homology Features for Accurate Defect Formation Energy Predictions via Graph Neural Networks
par: Fang, Zhenyao, et autres
Publié: (2024)

Crystal Hypergraph Convolutional Networks
par: Heilman, Alexander J., et autres
Publié: (2024)

Bridging deep learning force fields and electronic structures with a physics-informed approach
par: Qi, Yubo, et autres
Publié: (2024)

Accurate Prediction of Tensorial Spectra Using Equivariant Graph Neural Network
par: Hsu, Ting-Wei, et autres
Publié: (2025)

Materials design based on a material-motif network and heterogeneous graphs
par: Aryal, Anoj, et autres
Publié: (2026)

Equivariant Graph Neural Networks for Prediction of Tensor Material Properties of Crystals
par: Heilman, Alex, et autres
Publié: (2024)

End-to-End Analysis of Charge Stability Diagrams with Transformers
par: Marchand, Rahul, et autres
Publié: (2025)

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
par: Grizzi, Vitor F., et autres
Publié: (2026)

Complete and Efficient Graph Transformers for Crystal Material Property Prediction
par: Yan, Keqiang, et autres
Publié: (2024)

XDXD: End-to-end crystal structure determination with low resolution X-ray diffraction
par: Zhao, Jiale, et autres
Publié: (2025)

Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows
par: Li, Wenwen, et autres
Publié: (2026)

Transformers Discover Molecular Structure Without Graph Priors
par: Kreiman, Tobias, et autres
Publié: (2025)

Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites
par: Karimitari, Nima, et autres
Publié: (2024)

Symmetry-Constrained Multi-Scale Physics-Informed Neural Networks for Graphene Electronic Band Structure Prediction
par: Lee, Wei Shan, et autres
Publié: (2025)

FIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties
par: Hsu, Circe, et autres
Publié: (2025)

Agentic End-to-End De Novo Protein Design for Tailored Dynamics Using a Language Diffusion Model
par: Ni, Bo, et autres
Publié: (2025)

Synthesizability Prediction of Crystalline Structures with a Hierarchical Transformer and Uncertainty Quantification
par: Ebrahimzadeh, Danial, et autres
Publié: (2025)

EOSnet: Embedded Overlap Structures for Graph Neural Networks in Predicting Material Properties
par: Tao, Shuo, et autres
Publié: (2024)

Near-Isotropic Sub-Ångstrom 3D Resolution Phase Contrast Imaging Achieved by End-to-End Ptychographic Electron Tomography
par: You, Shengboy, et autres
Publié: (2024)

Graph Neural Network Prediction of Nonlinear Optical Properties
par: Alkabakibi, Yomn, et autres
Publié: (2025)

Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery
par: Jia, Shuyi, et autres
Publié: (2025)

Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites
par: Petković, Marko, et autres
Publié: (2024)

Stress Predictions in Polycrystal Plasticity using Graph Neural Networks with Subgraph Training
par: Zhai, Hanfeng
Publié: (2024)

Predicting Atomistic Transitions with Transformers
par: Tischler, Henry, et autres
Publié: (2026)

Material Property Prediction with Element Attribute Knowledge Graphs and Multimodal Representation Learning
par: Huang, Chao, et autres
Publié: (2024)

CrysToGraph: A Comprehensive Predictive Model for Crystal Materials Properties and the Benchmark
par: Wang, Hongyi, et autres
Publié: (2024)

ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction
par: Huang, Jiao, et autres
Publié: (2024)

Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution
par: Kakhandiki, Pranav, et autres
Publié: (2025)

Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties
par: Shermukhamedov, Shokirbek, et autres
Publié: (2023)

Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
par: Petković, Marko, et autres
Publié: (2025)

Multi-Label Phase Diagram Prediction in Complex Alloys via Physics-Informed Graph Attention Networks
par: Park, Eunjeong, et autres
Publié: (2026)

Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
par: Li, Haoyu, et autres
Publié: (2023)

Hybrid Quantum Graph Neural Network for Molecular Property Prediction
par: Vitz, Michael, et autres
Publié: (2024)

Database of Tensorial Optical and Transport Properties of Materials From the Wannier Function Method
par: Fang, Zhenyao, et autres
Publié: (2025)

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials
par: Fang, Zhenyao, et autres
Publié: (2025)

Accurate and Uncertainty-Aware Multi-Task Prediction of HEA Properties Using Prior-Guided Deep Gaussian Processes
par: Alvi, Sk Md Ahnaf Akif, et autres
Publié: (2025)

Equivariant Diffusion for Crystal Structure Prediction
par: Lin, Peijia, et autres
Publié: (2025)

Distributed Equivariant Graph Neural Networks for Large-Scale Electronic Structure Prediction
par: Kaniselvan, Manasa, et autres
Publié: (2025)