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采用分子子图编码方法将烷烃的分子子图码作为人工神经网络(ANN)的输入参数 ,对烷烃的生成焓进行预测 ,取得了满意的结果 ,其拟合方程的回归系数达到 0 .9845
Molecular code of alkane was used as the input parameter of artificial neural network (ANN) by molecular subgraph coding method to predict the formation enthalpy of alkane, and the satisfactory results were obtained. The regression coefficient of fitting equation reached 0.9845