CHINESE JOURNAL OF ENERGETIC MATERIALS
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基于机器学习的NEPE推进剂燃速预测与配方筛选
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1湖北航天化学技术研究所, 湖北 襄阳 441003;2航天化学能源全国重点实验室, 湖北 襄阳 441003

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湖北省自然科学基金-襄阳创新发展联合基金联合资助项目(2025AFD104)


Predicting the Burning Rate of NEPE Propellant and Formulation Screening Based on Machine Learning Models
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Affiliation:

1Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, China;2National Key Laboratory of Aerospace Chemical Power, Xiangyang 441003, China

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Grant support: Joint Supported by Hubei Provincial Natural Science Foundation and Xiangyang Innovation and Development Joint Fund of China (2025AFD104)

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    摘要:

    为降低复合固体推进剂(CSP)配方迭代设计实验的成本与周期,结合机器学习与虚拟配方生成算法开展硝酸酯增塑聚醚(NEPE)推进剂燃速性能预测与配方的高通量虚拟筛选研究。首先,使用85组NEPE推进剂的实验数据样本构建数据集,以NEPE推进剂的配方组成、理论摩尔质量(MT)、工作压强(P)为输入,基于梯度提升回归树(GBRT)建立NEPE推进剂的燃速预测模型,并使用沙普利加性解释方法计算GBRT模型的特征重要度以获取影响燃速的重要因素。随后,采用带约束的网格搜索算法来生成大量虚拟配方,并基于GBRT模型计算所有虚拟配方在多个工作压强下的燃速和多个工作压强区间内的燃速压强指数。最后,根据不同筛选条件对虚拟配方进行筛选和排序。结果表明,GBRT模型在测试集上的决定系数、平均绝对误差、均方根误差和对称平均绝对百分比误差分别为0.980、0.427 mm·s-1、0.574 mm·s-1和6.972%,PMT和苯二甲酸铅的质量百分比是最重要的3个特征。基于带约束的网格搜索算法,生成了377127个虚拟配方。经过4轮筛选(筛选条件为6 MPa下的燃速在(10.00±0.10) mm·s-1以内,且在4~10、6~10、4~6 MPa内的燃速压强指数均小于0.5),共有637个虚拟配方满足要求。最后,分别依据与目标燃速(10.00 mm·s-1)的接近程度、燃速压强指数的大小对虚拟配方排序,各获取了排名前10的虚拟配方。本研究所提出的配方筛选框架,可为实现CSP配方智能设计而提供一条高效且可行的路径。

    Abstract:

    To reduce the cost and cycle time of iterative design experiments for composite solid propellant (CSP) formulations, this study combines machine learning with virtual formulation generation algorithms to conduct high-throughput virtual screening of nitrate ester plasticized polyether (NEPE) propellant burning rate performance and formulations. First, a dataset was constructed using 85 experimental data samples of NEPE propellants, with formulation composition, theoretical molar mass (MT), and working pressure (P) as inputs. A gradient boosting regression tree (GBRT) model was developed to predict the burning rate of NEPE propellants, and the Shapley Additive Explanations (SHAP) method was employed to calculate feature importance and identify key factors influencing burning rate. Subsequently, a constrained grid search algorithm was used to generate a large number of virtual formulations, and the GBRT model was applied to calculate the burning rates of all virtual formulations at multiple working pressures and the burning rate pressure exponents across various pressure ranges. Finally, virtual formulations were filtered and ranked according to different screening criteria. The results show that the GBRT model achieved a coefficient of determination of 0.980, mean absolute error of 0.427 mm·s-1, root mean square error of 0.574 mm·s⁻¹, and symmetric mean absolute percentage error of 6.972% on the test set. PMT, and the mass percentage of Φ-Pb were identified as the three most important features. Using the constrained grid search algorithm, 377,127 virtual formulations were generated. After four rounds of screening (criteria: burning rate at 6 MPa within (10.00 ± 0.10) mm·s-1, and burning rate pressure exponents below 0.5 across the ranges of 4-10, 6-10, and 4-6 MPa), 637 virtual formulations met the requirements. Finally, the top 10 virtual formulations were selected based on proximity to the target burning rate (10.00 mm·s-1) and the magnitude of burning rate pressure exponents, respectively. The formulation screening framework proposed in this study provides an efficient and feasible pathway for achieving intelligent design of CSP formulations.

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陈少臣,李铁斌,高素琪,等. 基于机器学习的NEPE推进剂燃速预测与配方筛选[J]. 含能材料,DOI:10.11943/CJEM2026101.

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  • 收稿日期: 2026-04-21
  • 最后修改日期: 2026-07-06
  • 录用日期: 2026-06-22
  • 在线发布日期: 2026-07-02
  • 出版日期: