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基于機器學習的材料彈性性能預測及可視化分析

Prediction of the elastic properties of materials based on machine learning and visualization analysis

  • 摘要: 在工程材料的應用中,彈性模量是重要的性能參數,找到特定彈性性能的材料是新材料合成領域的熱點問題,如何快速且準確的預測彈性在工程上具有重要意義. 通過實際實驗測量大量材料的彈性性能并不現實. 因此,通過計算機模擬篩選材料數據,選出候選材料,再通過實際實驗進行驗證,是一種理想的新材料發現方法. 目前材料性能預測的主要計算方法是基于第一性原理的高通量計算,這類方法效率低下,難以高效地完成大批量的材料篩選任務. 而基于材料統計學的機器學習預測方法,可通過大數據挖掘,快速預測材料性能,成為一種有可能替代高通量計算的方案. 本文將特征選擇方法和機器學習模型進行組合,從中選擇最有效的彈性模量預測組合方案,并設計交互界面對輸入特征和材料彈性性能的關系進行可視化分析. 實驗表明Pearson/RFE和GBDT的組合模型性能最好,同時通過可視化分析發現每原子能量、熔點、密度等特征對于預測結果的影響較大. 這些重要的特征可以從特征–目標關系中初步預測彈性模量的范圍,目標屬性值也可反過來估計材料的重要特征. 這些研究成果可應用于探究彈性的影響因素、預測大批量材料性能和可視化分析指導材料合成.

     

    Abstract: The elastic modulus is an important performance parameter that measures the ability of materials to resist deformation and is critical for assessing their reliability and stability. Thus, the elastic modulus serves as a guide in engineering design and material selection, and finding materials with specific elastic properties is a hot issue in the field of novel materials synthesis. Predicting elasticity quickly and accurately is of great significance in engineering. It is not practical to measure the elastic properties of many materials using practical experiments because this requires a significant amount of time and cost. For many material samples, each sample needs to be tested and analyzed, which is a time-consuming and expensive task. Thus, screening material data through computer simulation, choosing candidate materials, and then confirming them through actual experiments is an ideal method for new material discovery. Currently, the main calculation methods for material performance prediction are first-principles high-throughput calculation, which is inefficient and difficult to efficiently complete the high-volume material screening. Machine learning prediction methods based on material statistics can rapidly predict material properties through big data mining, which has become a possible alternative to high-throughput computing. In this work, the feature selection method and machine learning model are integrated to choose the most effective combination scheme for elastic modulus prediction, and an interactive interface is developed to perform a visual analysis of the relationship between input features and elastic properties of materials. For the analysis of the prediction results, the root mean square error (Rmse) and R-Square (R2) are employed as evaluation indicators for the performance of the prediction model. The experiment shows that the Pearson/RFE/LASSO-GBDT combination model possesses the best performance. On the other hand, by visualization analysis, it is revealed that the energy of each atom, melting point, density, and other characteristics have a great effect on the prediction results. These important characteristics can be utilized to preliminarily predict the range of elastic moduli from the feature–target relationship, and the value of target attributes can be used for the estimation of important characteristics of materials. These findings can be applied to investigate the influencing factors of elasticity, predict the properties of large quantities of materials, and guide the synthesis of materials by visualization analysis. This work has certain significance for guiding the discovery of novel materials and exploring the influencing factors of material properties.

     

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