作者
Pingfan Hu, Zeren Jiao, Zhuoran Zhang, Qingsheng Wang
发表日期
2021/7/21
期刊
Industrial & Engineering Chemistry Research
卷号
60
期号
30
页码范围
11627-11635
出版商
American Chemical Society
简介
The solubility parameter is widely used to select suitable solvents for polymers in the polymer-processing industry. In this study, we established a Hildebrand solubility parameter prediction model using ensemble-learning methods. The database used in the study is from the 2019 edition of the DIPPR 801 database, which includes solubility parameters for 1889 chemicals after removing invalid entries and outliers. Three machine-learning techniques including random forest, gradient boosting, and extreme gradient (XG) boosting were implemented to develop quantitative structure–property relationship analysis (QSPR) models. Subsequently, the ensemble method was applied to achieve higher accuracy. The coefficient of determination (R2) and root-mean-square error (RMSE) were calculated to validate that ensemble-learning models achieved satisfactory predictive capabilities with the overall R2 being 0.9793 and …
引用总数
学术搜索中的文章
P Hu, Z Jiao, Z Zhang, Q Wang - Industrial & Engineering Chemistry Research, 2021