人工神经网络与统计方法集成预测有机反应产率  

Combination of artificial neural networks with statistics for prediction of yields in organic reactions

作　　者：朱京科[1] 苏云[1] 

机构地区：[1]浙江大学材料与化工学院,浙江杭州310027

出　　处：《浙江大学学报（工学版）》2001年第2期229-232,共4页Journal of Zhejiang University：Engineering Science

摘　　要：在应用人工神经网络预测有机反应产率中 ,由于结合了统计方法 ,使人工神经网络易产生的随机性和过拟合作用造成的不利影响减小 ,从而提高了预测可靠性 .This work presents a backpropagation neural network trained to reproduce the reaction yield of aryl fluorides by the halex technique. The work shows that a ten\|dimensional input space is able to reproduce reasonably the observed reaction yields by employing statistics in artificial neural system. By means of a number of multilayer feedforward (MLF) networks rather than one, the disadvantages caused by network randomness are limited greatly, and therefore the prediction quality is improved. The combined approach is suitable for relatively small training set, which often causes overfitting and leads to unreliable prediction results.

关 键 词：人工神经网络 氟化反应 统计分析方法 

分 类 号：TQ222.213[化学工程—有机化工]