文章信息/Info

Title:

Attribute Prediction of Aluminum Alloy Based on Machine Learning

作者:

左厚辰1; 江永全*2; 楊燕2

1 西南交通大學牽引動力國家重點實驗室 四川省 成都市 610031， 2 西南交通大學計算機與人工智能學院 四川省 成都市 611756

Author(s):

Houchen Zuo 1;  Yongquan Jiang *2;  Yan Yang 2

1.State key labratory of traction power, Southwest Jiaotong University, Chengdu 610031, China, 2. School of Computing and Artificial Intelligence, Southwest Jiaotong University, Chengdu 611756, China

關鍵詞:

合金材料; 性質預測; 人工智能;  機器學習;  自動機器學習

Keywords:

alloy material;  property prediction;  artificial intelligence;  machine learning;  automatic machine learning

文獻標志碼:

A

摘要:

當前材料領域對于屬性的計算主體上還是以密度泛函以及它的優化算法為主，雖然計算結果準確，但需花費大量的時間和資源。近年來人工智能在材料領域應用廣泛，在材料性質預測領域，不少學者引用機器學習算法進行實驗，取得了不錯的效果。實驗針對原子平均體積、原子平均能量以及原子形成能三個性質開展，使用的數據集來自于開放量子材料數據庫OQMD，通過支持向量機模型、梯度提升回歸模型、自動機器學習auto_ml和AutoKeras以及基于AutoKeras最佳模型改進的深度全連接網絡DNN和殘差網絡ResNet，驗證機器學習在材料屬性預測的可行性和準確性。實驗結果表明，基于自動機器學習AutoKeras最佳模型改進的ResNet效果最佳，原子平均體積的最佳模型的R-Square為0.9655，MAE為0.6306*10-30m3/atom，原子平均能量的最佳模型的R-Square為0.9724，MAE為0.1466 eV/atom，原子形成能的最佳模型的R-Square為0.9880，MAE為0.0732 eV/atom。

Abstract:

At present, the calculation of properties in the field of materials is mainly based on density functional theory and its optimization algorithm. Although the calculation results are accurate, it costs a lot of time and source. In recent years, artificial intelligence is widely used in the field of materials. In the field of material property prediction, many scholars use machine learning algorithm to experiment and achieve good results. The experiment is carried out for the three properties of average atomic volume, average atomic energy and atomic formation energy. The data set used is the open quantum material database. Through support vector machine model, gradient boosting regression model, automatic machine learning auto_ml and AutoKeras, deep network fully connected network and residual network, experiments verify the feasibility and accuracy of machine learning in material attribute prediction. The experimental results show that the improved models based on the best model provided by automatic machine learning AutoKeras have the best effect. The R-Square of the best model of atomic average volume is 0.9655, MAE is 0.6306 * 10-30m3/atom. The R-square of the best model of atomic average energy is 0.9724, MAE is 0.1466 eV / atom. The R-square of the best model of atomic formation energy is 0.9880, MAE is 0.0732 eV / atom. The development of machine learning algorithm in the field of materials can solve the consumption of time and financial resources caused by the huge data calculation of traditional mathematical models. Moreover, with the improvement of the accuracy of the prediction results, the prediction algorithm can guide the experiment to a certain extent in the future and can avoid a lot of redundant and useless work. It will be a trend in the field of materials in the future to predict the properties of materials in advance and dig out the properties of unknown alloys through machine learning.