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Group contribution model based on decision tree algorithm for estimating flash point of pure organic compounds
Energy Sources, Part A: Recovery, Utilization, and Environmental Effects ( IF 2.9 ) Pub Date : 2020-09-07 , DOI: 10.1080/15567036.2020.1817181
Yan Cao 1 , Qiangfeng Wang 1 , Zhijie Wang 1 , Mahdi Ghadiri 2, 3
Affiliation  

One of the well-known chemical properties which has wide applications in the determination of the amount of flammability and combustibility of various compounds is flash point. Due to difficulty and high cost of experimental determination of flash points, computational and modeling studies of this parameter have been highlighted. In this work, a new model based on Ensemble Boosted Trees (EDT Boosted) is used to anticipate flash point of pure organic compounds as a function of normal boiling point and molecular structure. A comprehensive dataset of 1660 flash points is utilized to assess EDT Boosted model visually and mathematically. The mathematical indexes including R-squared, root mean square error, mean squared error, mean relative error, and standard deviations are forecasted 0.997, 4.5469, 20.6743, 0.85729, and 3.7123 respectively. Additionally, the visual comparison of EDT Boosted outputs and real values of flash point shows our proposed algorithm has great capacity in the calculation of flash point. Finally, the comparison of the suggested algorithm and other approaches is carried out to introduce EDT Boosted algorithm as the best predictor tool for flash point determination.



中文翻译:

基于决策树算法的团体贡献模型估算纯有机化合物的闪点

在确定各种化合物的可燃性和可燃性方面具有广泛应用的众所周知的化学性质之一是闪点。由于确定闪点的实验困难且成本较高,因此对该参数的计算和建模研究进行了重点介绍。在这项工作中,使用了基于整体增强树(EDT增强)的新模型来预测纯有机化合物的闪点与正常沸点和分子结构的关系。利用1660个闪点的综合数据集,以视觉和数学方式评估EDT Boosted模型。预测的数学指标包括R平方,均方根误差,均方误差,平均相对误差和标准偏差,分别为0.997、4.5469、20.6743、0.85729和3.7123。此外,通过对EDT Boosted输出和闪点实际值的直观比较,我们提出的算法在闪点计算中具有很大的能力。最后,将建议算法与其他方法进行了比较,以引入EDT Boosted算法作为确定闪点的最佳预测工具。

更新日期:2020-09-08
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