|
|||||
|
|
| 基于遗传算法的支持向量机预测有机物自燃点的研究 | |
| 引用本文： | 时静洁,陈利平,石宁,徐伟,杨惠,陈网桦. 基于遗传算法的支持向量机预测有机物自燃点的研究[J]. 中国安全科学学报, 2011, 21(7) |
| 作者姓名： | 时静洁 陈利平 石宁 徐伟 杨惠 陈网桦 |
| 作者单位： | 1. 化学品安全控制国家重点实验室,山东青岛266071;南京理工大学化工学院安全工程系,江苏南京210094 2. 南京理工大学化工学院安全工程系,江苏南京,210094 3. 化学品安全控制国家重点实验室,山东青岛,266071 |
| 基金项目： | 化学品安全控制国家重点实验室对外开放研究基金 |
| 摘 要： | 根据定量构效关系(QSPR)原理,研究自燃点(AIT)与其分子结构间的内在定量关系。以265种有机化合物作为样本集,随机选择238种作为训练集,27种作为测试集,用遗传算法(GA)进行变量选择,分别建立多元线性回归(MLR)模型和支持向量机(SVM)模型研究有机物的自燃点与其分子结构间的关系。通过分析,发现造成模型预测效果不佳的原因是试验数据本身存在问题。通过对2个模型的比较,结果为GA-SVM模型明显优于GA-MLR模型,说明自燃点与其分子结构间具有很强的非线性关系。 |
| 关 键 词： | 自燃点(AIT) 遗传算法(GA) 多元线性回归(MLR) 支持向量机(SVM) 定量构效关系(QSPR) |
Prediction of Auto-ignition Temperatures of Organic Compounds by SVM Based on the Genetic Algorithm |
|
| SHI Jing-jie,CHEN Li-ping,SHINing,XU Wei,YANG Hui,CHEN Wang-hua. Prediction of Auto-ignition Temperatures of Organic Compounds by SVM Based on the Genetic Algorithm[J]. China Safety Science Journal, 2011, 21(7) | |
| Authors: | SHI Jing-jie CHEN Li-ping SHINing XU Wei YANG Hui CHEN Wang-hua |
| Affiliation: | SHI Jing-jie1,2 CHEN Li-ping2 SHI Ning1 XU Wei1 YANG Hui2 CHEN Wang-hua2(1 State Key Laboratory of Chemical Safety and Control,Qingdao Shandong 266071,China 2 Department of Safety Engineering,School of Chemical Engineering,Nanjing University of Science & Technology,Nanjing Jiangsu 210094,China) |
| Abstract: | The quantitative relationship between AIT and molecular structures of organic compounds was investigated based on QSPR principle.The dataset of 265 kinds of organic compounds was randomly divided into a training set(238),and a testing set(27).GA was adopted in variable selection,and MLR model and SVM model were employed in research for figuring out the relationship between AIT and molecular structure of organic compounds.Through in-depth analysis,authors find out that it is the problem of experimental data ... |
| Keywords: | auto-ignition temperature(AIT) genetic algorithm(GA) multiple linear regression(MLR) support vector machine(SVM) quantitative structure-property relationship(QSPR) |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |