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 rela...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.展开更多
文摘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.
