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BP神经网络计算法及共价键长计算的研究

Study on the BP Neural Network Algorithm and Its Application in the Covalent Bond Length Calculations

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【作者】 徐永群陈年友朱怡权李鑫

【Author】 XU Yong\|qun\ CHEN Nian\|you\ ZHU Yi\|quan\ LI Xin (Department of Chemistry,Huanggang Normal College,Huanggang\ 438000)

【机构】 黄冈师范学院化学系!黄冈438000

【摘要】 提出了BP神经网络权值、阈值调整的双动量算法和学习率调整的批处理半恢复自适应调整法 ,基于此法计算了 15种含氢原子共价键的键长 ,计算键长的平均相对误差为 0 11%。结果表明 ,此二法的结合使用可改善网络的总体收敛性

【Abstract】 The calculation method with the double momentum items has been presneted to adjust weight and bias values of BP neural network,and the half\|recovery self\|adaption adjustmemnt method has been offered for adjusting learning rate after a batch of sample data are calculated.Using these methods,the covalent bond lengths in the molecule of containing hydrogen atoms are calculated.The average relative error of the calculated bond length is 0 11%.The calculated results show that he population convergence of the BP neural network is improved by these methods.

【关键词】 神经网络BP算法键长计算
【Key words】 neural networksBP algorithmcalculation of bond length
【基金】 湖北省高校科学研究重点项目! (96A0 75 )
  • 【文献出处】 计算机与应用化学 ,Computers and Applied Chemistry , 编辑部邮箱 ,2000年06期
  • 【分类号】O641
  • 【被引频次】14
  • 【下载频次】73
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