178 citations · 183 across the 4 of their papers we have counts for
4 papers
Transferable Machine Learning Approach for Predicting Electronic Structures of Charged Defects
Yuxing Ma, Yang Zhong, Yu Hongyu +2
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of de…
Capturing long-range interaction with reciprocal space neural network
Hongyu Yu, Liangliang Hong, Shiyou Chen +2
Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dy…
Edge-based Tensor prediction via graph neural networks
Yang Zhong, Hongyu Yu, Xingao Gong +1
Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become…
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
H. J. Xiang, Bing Huang, Erjun Kan +2
Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between…