摘要
The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity ( ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of the values with the quantum chemical parameters. The BP neural networks can predict the values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.
The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity ( ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of the values with the quantum chemical parameters. The BP neural networks can predict the values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2000年第9期844-849,共6页
Acta Physico-Chimica Sinica
基金
国家自然科学基金!(39970879)
关键词
氢键
碱度
AM1法
量子化学参数
BP神经网络
Hydrogen- bond, Hydrogen- bond basicity, AM1 method, Quantum chemical parameters, BP neural network
