To further understand the quantitative structure-activity relationship(QSAR)of fluorine-containing pesticide and improve the prediction precision of QSAR models,a novel nonlinear combinatorial forecast me-thod named Multi-KNN-SVR,multi-K-nearest neighbor based on support vector regression,was proposed.
为深入认识含氟农药生物活性与其结构之间的关系,建立了理想的QSAR模型,从化合物油水分配系数等7个分子结构描述符出发,基于支持向量回归(SVR)和MSE最小原则,经自动寻找最优核函数和非线性筛选描述符,构建了多个K-最近邻(KNN)预测子模型。
Firstly, proposes the two-levels order case representation, and constructs case similarity calculation model using nearest neighbour technique; then, according to order characteristics dedicated to steel industry, analyzes.
本文重点讲述了提取活动中的相似度计算问题,首先,提出了对订单案例的两级表达方式,并利用最近邻居(NearestNeighbour,NN)技术构建了案例相似度计算模型;然后,根据钢铁企业的订单特征,本文分析了区间值之间相似度的计算方法以及合成加权系数计算方法;最后,利用上述方法解决了给出了订单案例相似度计算公式,为案例提取过程提供了数学依据。
