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機器學習在非晶合金開發中的應用

Machine learning in designing amorphous alloys

  • 摘要: 在材料科學過去幾十年的發展過程中,經驗試錯法和基于密度泛函理論的方法等傳統的非晶合金開發方法,幫助研發人員探索出多種非晶合金體系。但是,這些方法由于開發周期長、效率低等缺點,目前已難以滿足研發人員的需求。而機器學習方法因其實驗成本低、性能強大以及開發周期短等優點,被越來越廣泛地應用到非晶合金材料的設計、分析和性能預測中。本文首先按照機器學習建模的主要流程闡述了各步驟的基本操作和發展情況。其次,著重介紹了數據預處理、模型構建以及模型驗證方面的研究工作,在數據預處理章節,簡述了數據收集、特征工程以及目前較為流行的數據預采樣方法;在模型構建章節,論述了四類在非晶合金開發中常用的機器學習算法,包括人工神經網絡、支持向量機、隨機森林以及極端梯度提升方法;在模型驗證章節,主要介紹了K折交叉驗證和留一法交叉驗證方法。最后,本文從多個角度對比分析了現有的機器學習應用,為后續的相關研究提供了可能的研究方向和思路。

     

    Abstract: Metallic glasses have received a lot of interest because of their excellent mechanical, physical, and chemical qualities. For example, they have a stronger resistivity than crystalline metals composed of the same elements and a lower viscosity coefficient. However, the difficulty in creating alloy compositions has been a concern for researchers. Traditional amorphous alloy systems design approaches, such as empirical trial-and-error methods and methods based on density functional theory (DFT), have assisted researchers in exploring numerous amorphous alloy systems during the growth of materials science over the last few decades. However, with the continuous development of materials science, these methods have been difficult to meet the needs of researchers due to their long development cycles and low efficiency. Additionally, the complex and long-range disordered structure of metallic glasses makes it difficult to understand their structure and nature in a comprehensive and clear way by conventional methods. Amorphous alloy composition design and property analysis are now often conducted using machine learning techniques because of their low experimental cost, short development cycle, strong data processing capability, and high predictive performance, among other advantages. They present new approaches and chances to address significant key bottlenecks in the field of metallic glass. In this study, the main processes of machine learning model building were introduced. Subsequently, the related studies on data pre-processing, model construction, and model validation were presented. For data pre-processing, data selection, feature engineering, and advanced data balancing methods were primarily described. In the feature engineering part, the model performance with various input features was examined, and it was shown that either employing physical properties or directly using the alloy compositions as the model input might result in high performance. Four machine learning algorithms were used to generate the machine learning model: artificial neural networks (ANN), support vector machines (SVM), random forest (RF), and extreme gradient boosting (XGBoost). A comparison indicates that SVM models work best with small data sets, whereas the performance of all other models tends to get better as the amount of training data increases. Generally, the XGBoost method outperforms several other methods and is, therefore, often used in machine learning competitions. Model validation approaches: K-fold cross-validation and leave-one-out cross-validation methods were presented. A good metallic glass performance prediction method needs to perform well in both validation methods. Finally, this study provides several possible future research directions on feature engineering, dataset construction, validation, and machine learning models.

     

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