Zobrazeno 1 - 10
of 1 128
pro vyhledávání: '"WU Xiaojie"'
Autor:
Zheng, Tianze, Wang, Ailun, Han, Xu, Xia, Yu, Xu, Xingyuan, Zhan, Jiawei, Liu, Yu, Chen, Yang, Wang, Zhi, Wu, Xiaojie, Gong, Sheng, Yan, Wen
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational effi
Externí odkaz:
http://arxiv.org/abs/2408.12817
Autor:
Wu, Xiaojie, Sun, Qiming, Pu, Zhichen, Zheng, Tianze, Ma, Wenzhi, Yan, Wen, Yu, Xia, Wu, Zhengxiao, Huo, Mian, Li, Xiang, Ren, Weiluo, Gong, Sheng, Zhang, Yumin, Gao, Weihao
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other PySCF func
Externí odkaz:
http://arxiv.org/abs/2404.09452
Autor:
Gong, Sheng, Zhang, Yumin, Mu, Zhenliang, Pu, Zhichen, Wang, Hongyi, Yu, Zhiao, Chen, Mengyi, Zheng, Tianze, Wang, Zhi, Chen, Lifei, Wu, Xiaojie, Shi, Shaochen, Gao, Weihao, Yan, Wen, Xiang, Liang
Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Boo
Externí odkaz:
http://arxiv.org/abs/2404.07181
Publikováno v:
Chinese Management Studies, 2024, Vol. 18, Issue 6, pp. 1918-1944.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/CMS-04-2023-0157
Publikováno v:
Nat. Commun. 14, 1860 (2023)
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining bottlenec
Externí odkaz:
http://arxiv.org/abs/2204.13903
Publikováno v:
In Technology in Society December 2024 79
Autor:
Huang, Xiaolan, Liu, Xiaofen, Fan, Yaxin, Wang, Yu, Guo, Beining, Wang, Jingjing, Yu, Jicheng, Wei, Qiong, Wu, Xiaojie, Huang, Haihui, Zhang, Jing
Publikováno v:
In International Journal of Antimicrobial Agents November 2024 64(5)
Publikováno v:
In LWT 1 November 2024 211
Publikováno v:
In Clinics and Research in Hepatology and Gastroenterology October 2024 48(8)
Publikováno v:
In Journal of Photochemistry & Photobiology, A: Chemistry 1 October 2024 455