1 citations · 1 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2025
Modeling crystal defects using defect-informed neural networks
Ziduo Yang, Xiaoqing Liu, Xiuying Zhang +3
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technol…
cond-mat.mtrl-sci2024★ 1 cited
Scalable Crystal Structure Relaxation Using an Iteration-Free Deep Generative Model with Uncertainty Quantification
Ziduo Yang, Yi-Ming Zhao, Xian Wang +6
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent di…
cond-mat.mtrl-sci2023
Local environment-based machine learning for molecular adsorption energy prediction
Yifan Li, Yihan Wu, Yuhang Han +4
Most machine learning (ML) models in Materials Science are developed by global geometric features, often falling short in describing localized characteristics, like molecular adsor…