Journal of Synthetic Crystals, Volume. 54, Issue 6, 924(2025)

Research Progress on Application of Machine Learning in Molecular Beam Epitaxy Growth

Zaihong YANG, Can ZHOU, Liuyan FAN, Yanhui ZHANG, Zezhong CHEN*, and Pingping CHEN
Author Affiliations
  • School of Materials and Chemistry, University of Shanghai for Science and Technology, Shanghai200093, China
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    Figures & Tables(11)
    Process of machine learning
    (a) RHEED pattern; (b) AFM image; (c) θ-2θ scanned XRD pattern; (d) cross-sectional HAADF-STEM image of the SrRuO3 thin film with the RRR of 50~52; (e) magnified image near the interface in Fig.(d); (f) magnified image near the interface in Fig.(e)[34]
    Change relationship between of epitaxial TiN films with temperature under different conditions[35]
    Overarching framework for the application of machine learning in RHEED[37]
    Probability of achieving 7×7 RHEED pattern in two different deoxidation runs[38]
    RHEED model multiclass classification model includes convolutional neural network and fully connected layer[42]
    Controlled growth process of high-density quantum dots[43]
    (a) K-means clustering up to K = 7 for SrTiO3 on TbScO3; (b) mean representative images in each cluster; (c) K-means minimization function plotted for each value of K[45]
    NMF with rank 4 for LAO. (a)~(d) corresponding coefficient plots for the four clusters; (e)~(h) corresponding basis plots for the four clusters[47]
    PCA results. (a) Six PCs of the RHEED video for the 3UC-thick-ReSe2 thin film, PC1 shows the diffraction signal of graphene, PC2 contains the signals of both the graphene and ­ReSe2 layers, PC3-6 show the signal of only the 2D growth of ReSe2 layer; (b) corresponding score plots; (c) original RHEED video; (d)~(e) modified RHEED video. Blue and orange lines denote the (0,0) and (2,0) diffraction streaks of the ReSe2 thin film (shown in the inset), respectively[50]
    • Table 1. Common machine learning algorithm models in MBE technology

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      Table 1. Common machine learning algorithm models in MBE technology

      Algorithmic modelPeculiarityReference
      Random forestIt can process a large amount of data and high-dimensional features, is not easy to overfit, and is robust to missing data. But the training time is long, and the interpretability of the model is relatively poor.2122
      K-means clusteringSimple, easy to understand and implement, suitable for large-scale datasets. But it is sensitive to the initial clustering center and converges to the local optimal solution.23
      Hierarchical clusteringAbility to organize and present information clearly, making complex concepts and relationships easier to understand and remember. But it can be an oversimplification of complex realities, leading to some information being overlooked or misunderstood.24
      Nonnegative matrix factorizationThe latent features in the data can be extracted.But the computational complexity is high, and it is easy to fall into the local optimal solution.25
      Convolutional neural networkIt can effectively process two-dimensional data such as images and videos, and has the characteristics of parameter sharing and local connection, which is suitable for extracting spatial features. But the training time is long, the model is poorly interpretable, and it is easy to overfit and other problems.2627
      Support vector machineAble to process high-dimensional data, has good generalization ability, performs well for small-sample data.But has high computational complexity for large-scale datasets, and is sensitive to missing data.28
      Principal components analysisIt can reduce data dimensions, remove noise and redundant information, improve model efficiency, and more. But some information may be lost, sensitivity to outliers, etc.29

      Uniform manifold approximation

      and projection

      It has a good ability to express the data of nonlinear structure, and has a fast calculation speed. But the processing capacity for ultra-large-scale data is relatively weak.30
      Logistic regressionIt is suitable for binary classification problems, which is fast to computation, easy to explain and implement.But it is not suitable for nonlinear relationships and is susceptible to outliers.31
      Naive bayesThe model is simple, computationally efficient, and performs well with small-scale data. But the conditional independence of the input data is more stringent, and when the assumption is not true, the classification results will be affected.3233
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    Zaihong YANG, Can ZHOU, Liuyan FAN, Yanhui ZHANG, Zezhong CHEN, Pingping CHEN. Research Progress on Application of Machine Learning in Molecular Beam Epitaxy Growth[J]. Journal of Synthetic Crystals, 2025, 54(6): 924

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    Paper Information

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    Received: Nov. 1, 2024

    Accepted: --

    Published Online: Jul. 8, 2025

    The Author Email: Zezhong CHEN (zzhchen@usst.edu.cn)

    DOI:10.16553/j.cnki.issn1000-985x.2024.0272

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