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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
【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.
【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