2607.00613
2026-07-15
physics.chem-ph
版本更新
67%
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Ai2-Kit: 为复杂化学系统简化AI加速从头算工作流
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang, Jia-Xin Zhu, Jiang-Peng Qiu, Yu-Hang Tang, Xiang-Long Du, Qi You, Yun-Pei Liu, Fu-Qiang Gong, Yu-Xin Guo, Yi-Ze Wang, Cheng-Xuan Wang, Zi-Heng Gong, Zi-Qiang Chen, Chang Liu, Siyuan Han, Jian Gu, Jia-Xin Li, Yi-Ming Chen, Lin Huang, Si-Jie Chen, Bo-Ying Huang, Jie-Zhen Xia, Fan-Jie Xu, Su-Yang Zhong, Peng-Wei Xu, Jun-Yi Wang, Xing-Yun Xie, Yu-Lei Gong, Yan-Yi Su, Yue Liu, Rui-Hao Bi, Lang Li, Fei-Teng Wang, Jing-Xiang Zou, Mei Jia, Jie-Qiong Li, Min Lin, Qi-Yuan Fan, Juan-Juan Sun, Jia-Bo Le, Zixuan Wei, Jin-Yuan Hu, Meng-Lei Jia, Yan Sun, Xiao-Hui Yang, Fujie Tang, Feng Wang, Jun Cheng
专题命中
工作流自动化
:agent(abstract);workflow(abstract)
AI总结
提出ai2-kit工具包,通过命令行和Python API整合第一性原理计算、机器学习势训练、分子动力学、增强采样和HPC编排,实现复杂化学系统的AI加速从头算工作流自动化与可扩展。