On the basis of molecular subgraph coding method, a back propagation neural network was trained on the molecular subgraph code to predict Gibbs energy of alkanes.

 
  • 采用分子子圖編碼法將烷烴的分子子圖碼作為人工神經(jīng)網(wǎng)絡(luò )的輸入參數,對烷烴的吉布斯自由能進(jìn)行預測。
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