:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Zhu, Xiangzhou, Rinke, Patrick, Egger, David A.
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2511.18398
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

The Effect of Overdamped Phonons on the Fundamental Band Gap of Perovskites
by: Zhu, Xiangzhou, et al.
Published: (2024)

Design Rules for Optimizing Quaternary Mixed-Metal Chalcohalides
by: Henkel, Pascal, et al.
Published: (2025)

Charting the thermodynamic stability of hybrid perovskite alloys with machine learning
by: Laakso, Jarno, et al.
Published: (2026)

Accurate Prediction of Tensorial Spectra Using Equivariant Graph Neural Network
by: Hsu, Ting-Wei, et al.
Published: (2025)

Physics-informed Neural Network (PINN) to Predict Vibrational Stability of Inorganic Semiconductors
by: Zeb, M. H., et al.
Published: (2025)

Equivariant Graph Neural Networks for Prediction of Tensor Material Properties of Crystals
by: Heilman, Alex, et al.
Published: (2024)

Efficient dataset generation for machine learning perovskite alloys
by: Homm, Henrietta, et al.
Published: (2025)

Scalable Dielectric Tensor Predictions for Inorganic Materials using Equivariant Graph Neural Networks
by: Hua, Haowei, et al.
Published: (2026)

Equivariant Matrix Function Neural Networks
by: Batatia, Ilyes, et al.
Published: (2023)

Equivariant Neural Network Force Fields for Magnetic Materials
by: Yuan, Zilong, et al.
Published: (2024)

Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials
by: Koker, Teddy, et al.
Published: (2023)

Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO$_2$ to Methanol Conversion
by: Pisal, Prajwal, et al.
Published: (2024)

Understanding and Controlling V-Doping and S-Vacancy Behavior in Two-Dimensional Semiconductors- Toward Predictive Design
by: Mathela, Shreya, et al.
Published: (2025)

Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
by: Grumet, Manuel, et al.
Published: (2023)

Defect Phonon Renormalization during Nonradiative Multiphonon Transitions in Semiconductors
by: Zhou, Junjie, et al.
Published: (2025)

Sequential Quenching to Predict Semiconductor Defect Concentrations from Formation & Migration Energies: The Case of CdTe:As Doping
by: Arnab, Khandakar Aaditta, et al.
Published: (2026)

Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization
by: Baumsteiger, Jakob, et al.
Published: (2024)

Transferable Water Potentials Using Equivariant Neural Networks
by: Maxson, Tristan, et al.
Published: (2024)

Revisiting the Mechanisms of Thermal Transport in Vacancy-Defective Silicon
by: Zhu, Xueyan, et al.
Published: (2025)

Thermal Transport in Defective Uranium Nitride: Effects of Point Defects, Anharmonicity, and Electronic Contributions
by: Chen, Beihan, et al.
Published: (2026)

Defect-Assisted Recombination in Semiconductors and Photovoltaic Device Parameters from First Principles
by: Kangsabanik, Jiban, et al.
Published: (2025)

Bayesian Optimization for Mixed-Variable Problems in the Natural Sciences
by: Zhang, Yuhao, et al.
Published: (2026)

Leveraging Persistent Homology Features for Accurate Defect Formation Energy Predictions via Graph Neural Networks
by: Fang, Zhenyao, et al.
Published: (2024)

Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors
by: Gu, Qiangqiang, et al.
Published: (2025)

Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
by: Pisal, Prajwal, et al.
Published: (2026)

SuperSalt: Equivariant Neural Network Force Fields for Multicomponent Molten Salts System
by: Shen, Chen, et al.
Published: (2024)

Surface reconstruction of tetragonal methylammonium lead triiodide
by: Seidu, Azimatu, et al.
Published: (2021)

Electron Drag Effect on Thermal Conductivity in Two-dimensional Semiconductors
by: Quan, Yujie, et al.
Published: (2024)

Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
by: Egger, David A., et al.
Published: (2025)

Beam-Offset Thermoreflectance with Bayesian Optimization to Measure the Anisotropic Thermal Properties of Semiconductor Superlattices
by: Chatterjee, A., et al.
Published: (2026)

Distributed Equivariant Graph Neural Networks for Large-Scale Electronic Structure Prediction
by: Kaniselvan, Manasa, et al.
Published: (2025)

Unprecedented Enhancement of Piezoelectricity in Wurtzite Nitride Semiconductors via Thermal Annealing
by: Mondal, Shubham, et al.
Published: (2024)

FIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties
by: Hsu, Circe, et al.
Published: (2025)

Experimental Observation of Extremely Strong Defect-Phonon Scatterings in Semiconductor Single Crystals
by: Huang, Zifeng, et al.
Published: (2025)

Equivariant Diffusion for Crystal Structure Prediction
by: Lin, Peijia, et al.
Published: (2025)

EOSnet: Embedded Overlap Structures for Graph Neural Networks in Predicting Material Properties
by: Tao, Shuo, et al.
Published: (2024)

An Efficient High-Degree, High-Order Equivariant Graph Neural Network for Direct Crystal Structure Optimization
by: Yang, Ziduo, et al.
Published: (2026)

Role of photonic interference in exciton-mediated magneto-optic responses
by: Budak, Güven, et al.
Published: (2026)

A Framework for Understanding Colossal Magnetoresistance and Complex Resistivity Behaviors in Magnetic Semiconductor
by: Liu, Zhihao, et al.
Published: (2025)

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