基于MOLMAP指数的光化学反应分类预测  

Classification Prediction of Photochemical Ractions Based on MOLMAP

作　　者：张庆友[1] 冯秀林[1] 龙海林[1] 索净洁[1] 张丹丹[1] 许力壮 许禄[3] 

机构地区：[1]河南大学化学化工学院环境与分析科学研究所,开封475004 [2]深圳市人民医院,深圳518020 [3]中国科学院长春应用化学研究所,长春130022

出　　处：《化学学报》2012年第8期989-994,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20875022);教育部留学回国人员科研启动基金;河南省国际科技合作项目(No.114300510009)资助项目~~

摘　　要：由反应物和产物的结构衍生了反应物、产物和化学反应的MOLMAP指数,其中化合物的结构由化学键的物理化学性质和拓扑性质所表征.将前述MOLMAP指数应用于一个含七类光化学反应的数据集,通过随机森林建立了三种类型的模型:(1)预测反应物可能发生的反应类型;(2)预测可能合成产物的反应类型;(3)预测整个化学反应的类型.由于无需指定数据集中参与反应的化学键,所以,MOLMAP指数能够得到广泛的应用.所得分类预测结果好于我们此前对同一数据集的研究,表明改进化学键的描述有助于提高MOLMAP指数的预测能力.In this article,MOLMAP（molecular maps of atom-level properties） descriptors of reactants,products and reactions were derived from the structures of reactants and products which were represented by physicochemical properties and topological properties of chemical bonds of the compounds.The MOLMAP descriptors above-mentioned were applied to a data set composed of seven classes of photochemical reactions,and three kinds of models were constructed by random forest：（1） The model to predict the type of reaction the reactants produce;（2） the model to predict the type of reaction from which the product can be synthesized;（3） the model to predict the type of the whole reactions.Because the specification of the bonds involved in the reactions was not required in data sets,the MOLMAP descriptors can be used widely.The results obtained in this article were better than those results in our previous researches for the same data set.Therefore,the modification of bond description is helpful for improving the prediction ability of MOLMAP descriptors.

关 键 词：光化学反应分类 MOLMAP指数 Kohonen自组织映射 随机森林 

分 类 号：O644[理学—物理化学]