CHINESE JOURNAL OF ENERGETIC MATERIALS
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基于可解释机器学习的高能富氧富氮唑类含能化合物精准设计
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1南京理工大学 化学与化工学院, 江苏 南京 210094;2南京工程学院 材料科学与工程学院, 江苏 南京 211167;3江苏省先进结构材料与应用技术重点实验室, 江苏 南京 211167;4南京理工大学 安全科学与工程学院, 江苏 南京 210094

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中央高校基本科研业务费专项资金(30924010301)


Precise Design of High-energy Oxygen- and Nitrogen-rich Azole Energetic Compounds Based on Interpretable Machine Learning
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1School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology,Nanjing 210094,China;2School of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, China;3Jiangsu Provincial Key Laboratory of Advanced Structural Materials and Applied Technology, Nanjing 211167, China;4School of Safety Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

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    为降低含能材料研发成本、周期与安全风险,提高高能富氧富氮唑类含能化合物的设计效率,提出基于可解释机器学习的高能富氧富氮唑类含能化合物精准设计策略。基于已报道的唑类含能化合物爆速数据,构建包含150个样本的数据集,筛选得到24种结构与分子描述符,构建了4种爆速预测模型。结果表明,SVM模型在爆速预测中表现最优,测试集决定系数为0.9367,均方根误差为0.14 km·s-1,平均相对误差和最大相对误差分别为1.6%和3.4%;模型可解释性分析表明,氧平衡、氮气产物质量分数、硝基数量和脂水分配系数(MolLogP)是影响爆速的关键描述符;基于此选择低感度唑类稠环骨架并设计48种新型富氮富氧唑类含能化合物;最优模型预测结果显示,所有设计分子的爆速均高于RDX或与之相当,其中11种(占22.9%)分子的爆速超越HMX,且预测撞击感度接近或优于HMX。结果表明,可解释机器学习能够用于高能唑类含能化合物的快速筛选与精准设计,可为新型高性能含能材料开发提供有效方法。

    Abstract:

    To reduce the cost, development cycle, and safety risks associated with the traditional trial-and-error paradigm in energetic materials research, and to improve the design efficiency of high-energy oxygen- and nitrogen-rich azole energetic compounds, a precise design strategy based on interpretable machine learning was proposed. A dataset containing 150 samples was constructed from reported detonation velocity data of azole energetic compounds. Twenty-four structural and molecular descriptors were selected, and four detonation velocity prediction models were developed. The results show that the support vector machine (SVM) model exhibited the best predictive performance, with a test-set coefficient of determination of 0.9367, a root mean square error of 0.14 km·s-1, and average and maximum relative errors of 1.6% and 3.4%, respectively. Model interpretability analysis indicates that oxygen balance, the mass fraction of nitrogen gas in detonation products, the number of nitro groups, and MolLogP are key descriptors affecting detonation velocity. Guided by these findings, a low-sensitivity azole-fused ring scaffold was selected, and 48 novel oxygen- and nitrogen-rich azole energetic compounds were designed. Predictions from the optimal model show that all designed molecules have detonation velocities higher than or comparable to that of RDX, among which 11 molecules, accounting for 22.9%, surpass HMX in detonation velocity, with predicted impact sensitivities comparable to or better than that of HMX. These results demonstrate that interpretable machine learning can be applied to the rapid screening and precise design of high-energy azole energetic compounds, providing an effective approach for the development of novel high-performance energetic materials.

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高宇,张迈,陈维,等. 基于可解释机器学习的高能富氧富氮唑类含能化合物精准设计[J]. 含能材料,DOI:10.11943/CJEM2026086.

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  • 收稿日期: 2026-04-10
  • 最后修改日期: 2026-07-01
  • 录用日期: 2026-07-01
  • 在线发布日期: 2026-07-27
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