CHINESE JOURNAL OF ENERGETIC MATERIALS
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机器学习赋能含能材料合成研究:进展和挑战
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北京理工大学材料学院

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国家自然科学基金优秀青年科学基金(12222204, 12472361),爆炸科学与安全防护国家重点实验室基金(QKKT24-01)


Machine Learning-Enabled Synthesis of Energetic Materials: Progress and Challenges
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School of Materials Science and Engineering, Beijing Institute of Technology

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    摘要:

    含能材料因其在国防、航天及特殊工程中的重要作用而备受关注,但其研发过程面临实验代价高、安全风险大和周期漫长等难题,显著制约了新型含能材料的快速迭代与应用落地。近年来,机器学习因其强大的数据建模与预测能力,逐渐成为推动化学与材料研究的重要工具。本研究综述了机器学习在化学合成中的最新应用进展,包括反应预测、合成路径规划及自动化合成等前沿方向,同时重点讨论了其在含能材料合成研究中的潜在价值与局限性。并总结了当前面临的主要挑战,包括数据匮乏与质量不足、安全性评估缺失以及实验验证与模型迭代受限。最后,展望了未来的发展趋势,即建立标准化与可共享的数据库以及发展适用于含能体系的高通量与自动化实验平台,旨在为实现含能材料的高效、智能合成提供理论参考与方法支撑。

    Abstract:

    Energetic materials have attracted significant attention due to their critical roles in national defense, aerospace, and specialized engineering applications. However, their research and development are hindered by high experimental costs, safety risks, and lengthy synthesis cycles, which greatly limit the rapid iteration and practical deployment of novel energetic compounds. In recent years, machine learning (ML) has emerged as a powerful tool in chemistry and materials science owing to its strong capabilities in data modeling and prediction. This review summarizes the latest advances in machine learning–assisted chemical synthesis, focusing on three major aspects: reaction prediction, synthesis route planning, and automated synthesis. Particular emphasis is placed on the potential value and limitations of applying ML techniques to energetic material synthesis. The key challenges—such as data scarcity and inconsistency, lack of safety evaluation frameworks, and limited experimental validation and model retraining—are also discussed. Finally, the review outlines future perspectives, including the establishment of standardized and shareable databases, and the development of high-throughput and automated experimental platforms tailored for energetic systems. This work aims to provide theoretical insights and methodological support for achieving efficient and intelligent synthesis of energetic materials.

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窦凯乐,赵伟波,何春林,等. 机器学习赋能含能材料合成研究:进展和挑战[J]. 含能材料,DOI:10.11943/CJEM2025237.

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  • 收稿日期: 2025-10-27
  • 最后修改日期: 2026-02-15
  • 录用日期: 2026-02-02
  • 在线发布日期: 2026-02-03
  • 出版日期: