一种改进的遗传算法在含能材料设计中的研究与应用

Application and research of advanced GA in QSAR studies

在本文中作者提出了一种改进的遗传算法,并将该方法引入到"分子结构——爆炸性能"(QSDR)关系研究中,对变量进行筛选、建立结构性能关系模型,并可利用该模型预测含能材料的爆炸性能。将该方法应用于呋咱类系列化合物,取得了较好的效果,证明了方法的有效性。

An advanced Generic Algorithm method is proposed by author in this paper, which is applied to QSDR studies for variable selection and model construction of Quantitative Structure-Detonation Relationship. The model can predict the detonation relationship of energetic compound. The method is applied to furazan derivatives compound, and the experiment results demonstrates the validity of the method.