Machine learning approach for prediction of the grafting yield in radiation-induced graft polymerization
Machine learning approach for prediction of the grafting yield in radiation-induced graft polymerization
复制标题
DOI：
10.1016/j.apmt.2021.101158
复制
发表时间：
2021-09
影响因子：
8.3
通讯作者：
Yuji Ueki;N. Seko;Y. Maekawa
中科院分区：
文献类型：
--
作者：
Yuji Ueki;N. Seko;Y. Maekawa
以甲基丙烯酸酯单体辐射接枝聚合制备聚乙烯涂层聚丙烯非织造布的接枝率为目标变量，采用机器学习方法进行预测。接枝率由实际实验得到。采用密度泛函理论计算得到的分子结构信息、原子电荷信息、原子NMR位移信息和红外吸收波数信息作为接枝率预测模型的解释变量。在作为嫁接产量预测模型的机器学习算法中，XGBoost和随机森林模型的预测精度高于多元线性回归模型。各种算法的预测精度依次为：XGBoost >随机森林>多元线性回归/LASSO >决策树>多元线性回归。单体的极化率和O2 NMR位移被发现是重要的解释变量预测接枝率在XGBoost模型。这可能是因为表示单体对主干聚合物的可渗透性指标的极化率和表示单体向主干聚合物中的扩散性指标的O2 NMR位移显著地反映了甲基丙烯酸酯单体的取代基结构的差异。
Grafting yields for the radiation-induced graft polymerization of a methacrylate ester monomer to give a polyethylene-coated polypropylene nonwoven fabric were predicted as an objective variable by a machine learning approach. The degrees of grafting were obtained from actual experiments. Monomer structure information, atomic charge information, atomic NMR shift information, and infrared absorption wavenumber information, derived from density functional theory calculations, were adopted as explanatory variables of a grafting yield prediction model. Among machine learning algorithms as a prediction model on the grafting yield, XGBoost and random forest models showed higher prediction accuracy, compared to a multiple linear regression model. The prediction accuracies of the various algorithm decreased in the order: XGBoost > random forest > multiple linear regression/LASSO > decision tree > multiple linear regression. The monomer polarizability and the O2 NMR shift were found to be important explanatory variables for predicting the grafting yield in the XGBoost model. This is probably because the polarizability, which represents a miscibility indicator of the monomer to the trunk polymer, and the O2 NMR shift, which represents a diffusivity indicator of the monomer into the trunk polymer, remarkably reflect the difference in the substituent structure of the methacrylate ester monomers.