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机器学习在原子制造中的应用:现状、挑战与展望

Applications of machine learning in atomic manufacturing: status, challenges, and outlook

  • 摘要: 随着半导体制造向原子尺度推进,纳米器件对材料种类和沉积精度的要求不断提升。原子层沉积与原子层刻蚀作为实现原子尺度精确控制的核心技术,正面临工艺参数高维度化和反应机制复杂化的挑战。传统的实验和模拟手段难以满足高通量筛选和高精度优化需求,而机器学习技术的迅速发展为解决这一问题提供了全新的范式。本文系统综述了机器学习方法在前驱体设计、反应路径预测、薄膜沉积参数优化及过程控制等方面的最新研究成果,阐述了机器学习与计算材料科学相结合在提高建模效率、提升预测精度和实现智能化工艺控制方面的显著优势。同时,分析了现阶段机器学习应用中面临的泛化性不足、数据稀疏、跨尺度融合难题等主要挑战,展望了未来融合物理信息、多尺度模型和语义数据平台等前沿技术的应用前景,以期实现原子制造领域从离线预测到在线智能控制的转型。

     

    Abstract: As semiconductor manufacturing progresses toward the atomic scale, nanodevices increasingly demand diverse materials and ultra-precise deposition control. Atomic Layer Deposition (ALD) and Atomic Layer Etching (ALE), as essential atomic-scale fabrication techniques, face growing challenges in optimizing high-dimensional and complex process parameters. Traditional simulations and experimental methods often fall short in modeling intricate reactions or supporting high-throughput optimization, highlighting the need for integrated innovations across computational materials science, data science, and artificial intelligence. This work reviews recent advances in applying machine learning to key tasks in atomic manufacturing, including precursor selection, reaction pathway prediction, process parameter modeling, control optimization, molecular dynamics simulations, and data structuring. Machine learning has shown great promise in boosting modeling efficiency, improving predictive accuracy, and enabling adaptive process control. However, challenges remain, such as limited generalization across systems and reduced prediction accuracy under sparse data. Looking forward, combining machine learning with physical constraints, multiscale modeling, and semantic data frameworks may pave the way for a transition from offline prediction to intelligent closed-loop control in next-generation atomic manufacturing.

     

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