编码输入法在PCB分配参数预测中的应用

张爱茜; 刘洪禄; 韩朔睽; 王连生

环境化学

编码输入法在PCB分配参数预测中的应用

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张爱茜, 刘洪禄, 韩朔睽, 王连生. 编码输入法在PCB分配参数预测中的应用[J]. 环境化学, 2003, 22(5): 493-498.

引用本文:

张爱茜, 刘洪禄, 韩朔睽, 王连生. 编码输入法在PCB分配参数预测中的应用[J]. 环境化学, 2003, 22(5): 493-498.

ZHANG Ai-qian, LIU Hong-lu, HAN Shuo-kui, WANG Lian-sheng. APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs[J]. Environmental Chemistry, 2003, 22(5): 493-498.

Citation:

ZHANG Ai-qian, LIU Hong-lu, HAN Shuo-kui, WANG Lian-sheng. APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs[J]. Environmental Chemistry, 2003, 22(5): 493-498.

编码输入法在PCB分配参数预测中的应用

1.
污染控制与资源化国家重点实验室, 南京大学环境学院, 南京, 210093
基金项目:
国家自然科学基金资助项目(29907001)

APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs

1.
State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing, 210093
Fund Project:

摘要: 根据Free Wilson法中化合物结构表达的思想, 采用两种简单的编码输入方法对 58个多氯联苯(PCB)的结构进行表征, 并基于模型简单性原则对多元线性回归(MLR)与误差反向传递(BP)人工神经网络、模拟退火(SA)人工神经网络和遗传算法(GA)人工神经网络PCB分配参数预测模型的预测能力进行了比较, 试验证实, 粗略考虑PCB结构对称性的简单编码输入规则可以简化PCB分配参数预测模型的数字形式, 所获得的MLR模型具备广泛的应用前景.
- 参数预测 /
- 输入规则 /
- 结构编码
Abstract: On the basis of structure characterization concept defined in Free-Wilson method,two simple coding input strategies were adopted in the structure description of 58 PCBs and different models were established to predict n-octanol/water paritition coefficients of PCBs by using various mathematic tools such as multiple linear regression,back propagation neural network,simulated annealing neural network,and genetic algorithm neural network,respectively.Furthermore,Comparison of prediction capactiy of obtained models was conducted.As a result,the simple coding rule considering the structural symmetry of PCBs showed amazing potential in simplifying the prediction models,and multiple linear regression model based on it presented better mechanism interpretation ability than the corresponding neural networks.
- parameter prediction /
- input strategy /
- structure coding

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张爱茜, 刘洪禄, 韩朔睽, 王连生. 编码输入法在PCB分配参数预测中的应用[J]. 环境化学, 2003, 22(5): 493-498.

引用本文:

张爱茜, 刘洪禄, 韩朔睽, 王连生. 编码输入法在PCB分配参数预测中的应用[J]. 环境化学, 2003, 22(5): 493-498.

ZHANG Ai-qian, LIU Hong-lu, HAN Shuo-kui, WANG Lian-sheng. APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs[J]. Environmental Chemistry, 2003, 22(5): 493-498.

Citation:

ZHANG Ai-qian, LIU Hong-lu, HAN Shuo-kui, WANG Lian-sheng. APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs[J]. Environmental Chemistry, 2003, 22(5): 493-498.

编码输入法在PCB分配参数预测中的应用

1. 污染控制与资源化国家重点实验室, 南京大学环境学院, 南京, 210093

基金项目:

国家自然科学基金资助项目(29907001)

关键词:

摘要: 根据Free Wilson法中化合物结构表达的思想, 采用两种简单的编码输入方法对 58个多氯联苯(PCB)的结构进行表征, 并基于模型简单性原则对多元线性回归(MLR)与误差反向传递(BP)人工神经网络、模拟退火(SA)人工神经网络和遗传算法(GA)人工神经网络PCB分配参数预测模型的预测能力进行了比较, 试验证实, 粗略考虑PCB结构对称性的简单编码输入规则可以简化PCB分配参数预测模型的数字形式, 所获得的MLR模型具备广泛的应用前景.

English Abstract

APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs

1. State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing, 210093

Fund Project:

Keywords:

Abstract: On the basis of structure characterization concept defined in Free-Wilson method,two simple coding input strategies were adopted in the structure description of 58 PCBs and different models were established to predict n-octanol/water paritition coefficients of PCBs by using various mathematic tools such as multiple linear regression,back propagation neural network,simulated annealing neural network,and genetic algorithm neural network,respectively.Furthermore,Comparison of prediction capactiy of obtained models was conducted.As a result,the simple coding rule considering the structural symmetry of PCBs showed amazing potential in simplifying the prediction models,and multiple linear regression model based on it presented better mechanism interpretation ability than the corresponding neural networks.

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编码输入法在PCB分配参数预测中的应用

APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs

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编码输入法在PCB分配参数预测中的应用

English Abstract

APPLICATION OF CODING INPUT STRATEGY IN PREDICTING PARTITION PARAMETERS OF PCBs

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