运用偏最小二乘(PLS)和遗传算法(GA)预测含能材料的爆炸性能。利用GA在“分子结构—爆炸性能(QSDR)”数据中选取较少的变量个数,以较少的变量个数包含较多的变量信息,再用PLS进行结构性能模型的建立和性能预测。将这种方法应用于呋咱和芳香类含能材料的性能预测当中,可以验证方法的有效性。
The combination of two methods is proposed to construct GA based PLS analysis, which is applied to QSDR( quantitative structure-detonation relationship) studies for variable selection and model construction. By the method, a few latent variables can inelude the information of more variables, thus better QSDR models can be obtained. The method is applied to furazan derivatives and aromatic compound, it demonstrates the validity of the method.