【作者】 宗朝霞； 汤宏胜； 贺曼； 葛忠学； 来蔚鹏； 李华；

【Author】 Zong Zhaoxia~1,Tang Hongsheng~1,He Man~2,Ge Zhongxue~3,Lai Weipeng~3 and Li Hua~1 (1.Northwest University College of Chemistry & Materials Science,Xi’an,710069,Shaanxi,China; 2.Northwest University School of Information Science and Technology,Xi’an,710127,Shaanxi,China; 3.Xi’an Modern Chemistry Researeh Institute,Xi’an,710065,Shaanxi,China)

【机构】 西北大学化学与材料科学学院； 西北大学信息科学与技术学院； 西安近代化学研究所；

【摘要】 高性能武器弹药的发展要求含能材料的综合性能越来越高,但是新含能材料的合成和性能检测需要大量的人力物力还存在一定的危险性,根据化合物的结构决定性质,因此含能材料的定量构效关系研究对新含能材料的合成具有一定指导的意义。更多还原

【Abstract】 A modified method to develop quantitative structure property relationship（QSPR） models was proposed based on genetic algorithm（GA） and support vector machine（SVM） （GA-SVM）.GA was used to perform the variable selection,and SVM was used to construct QSPR model.GA-SVM was applied to develop the quantitative structure detonation relationship model for energetic materials.The standard SVM was also utilized to construct QSDR prediction models,85%of the whole date set were taken as training set to construct the model,the rest compounds were used to test the prediction ability of the model.The cross-validation correlation coefficient R_CV² is 0.9887 and 0.9885,and the mean relative error is 1.16%and 2.12%,for the prediction results respectively.It demonstrates the validity of these two methods.By comparison the stability with prediction ability of the models,it was found that GA-SVM is the optimal method for developing QSDR model for predicting the density of furazan compounds.更多还原