Acta Chimica Sinica ›› 2024, Vol. 82 ›› Issue (2): 138-145.DOI: 10.6023/A23110496 Previous Articles     Next Articles



李宁a,b, 徐丽娜b, 方国勇b,*(), 马英晋a,*()   

  1. a 中国科学院计算机网络信息中心 北京 100190
    b 温州大学化学与材料工程学院 温州 325035
  • 投稿日期:2023-11-13 发布日期:2024-01-23
  • 基金资助:
    国家自然科学基金(22173114); 国家自然科学基金(22333003); 中科院先导专项(XDB0500001); 中科院青促会专项基金(2022168); 中科院信息化专项(CAS-WX2021SF-0103-02); 中科院计算机网络信息中心所级项目(CNIC20230201)

Fault-tolerant Coded Quantum Chemical Distributed Calculation

Ning Lia,b, Lina Xub, Guoyong Fangb(), Yingjin Maa()   

  1. a Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190
    b College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035
  • Received:2023-11-13 Published:2024-01-23
  • Contact: E-mail: (13868600593); (13261370353)
  • Supported by:
    National Natural Science Foundation of China(22173114); National Natural Science Foundation of China(22333003); Strategic Priority Research Program of Chinese Academy of Sciences(XDB0500001); Youth Innovation Promotion Association of Chinese Academy of Sciences(2022168); Network and Information Foundation of Chinese Academy of Sciences(CAS-WX2021SF-0103-02); Project of Computer Network Information Center, Chinese Academy of Sciences(CNIC20230201)

With the rise of cutting-edge applications such as large-scale simulation and machine learning, distributed computing has become more and more an important means of computational research. However, distributed computing will still have some problems in the application of scientific computing, machine learning and other fields due to the hardware and software limitations caused by multiple nodes. In this paper, we apply coded distributed computing to the field of quantum chemistry, by drawing on the gradient coding scheme, on the one hand, to solve the problem of dropped nodes in distributed quantum chemical computation; on the other hand, to increase the automatic error correction capability of quantum chemical distributed computation, to reduce the manpower and resources consumed in the computation process, with a view to realizing the automated fault-tolerant quantum chemical computation. In addition, we also propose the computational idea of coded multiplexing, which can simply and effectively use more computational resources to perform distributed computation on a set fault-tolerant capacity. We applied this computational scheme to calculate the binding energy of P38 protein and ligand by artificially specifying the use of four computational nodes for each fragment and allowing one dropout node, and compared the results obtained using coded computation with the real results, and found that the error was extremely small and negligible, and the correct results could be obtained even in the case of one dropout node or one node being miscalculated. In order to verify whether this scheme is suitable for larger scale distributed quantum chemical computation, we further randomly selected 10 fragments on the basis of coded multiplexing and performed the computation with 40 nodes at the same time, and found that the obtained results are also very accurate. Finally we calculated the binding energy of the P38 protein to the ligand, and the results obtained were consistent with previous literature, demonstrating the accuracy of this scheme and its potential for application in automated fault-tolerant quantum chemical calculations.

Key words: quantum chemical calculation, coded computing, gradient coding, fault-tolerant, automation, binding energy