Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Guanya Yang"'
Autor:
Mei-Ling Ruan, Wen-Xiu Ni, Chu, Jacky C. H., Tsz-Lung Lam, Kwok-Chung Law, Yiwei Zhang, Guanya Yang, Ying He, Chunlei Zhang, Yi Man Eva Fung, Tao Liu, Tao Huang, Chun-Nam Lok, Lai-Fung Chan, Sharon, Chi-Ming Che
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America; 6/18/2024, Vol. 121 Issue 25, p1-11, 93p
Autor:
GuanYa Yang, Wai Yuet Chiu, Jiang Wu, Yi Zhou, ShuGuang Chen, WeiJun Zhou, Jiaqi Fan, GuanHua Chen
Publikováno v:
The journal of physical chemistry. A. 126(36)
When it comes to predicting experimental values of molecular properties with deep learning, the key problem is the lack of sufficient experimental data for training. We propose a method that consists of pretraining a graph neural network that aims to
Publikováno v:
The Journal of Chemical Physics. 148:241738
Neural network-based first-principles method for predicting heat of formation (HOF) was previously demonstrated to be able to achieve chemical accuracy in a broad spectrum of target molecules [L. H. Hu et al., J. Chem. Phys. 119, 11501 (2003)]. Howev