GROUP-CONTRIBUTION BASED ENSEMBLE NEURAL NETWORK APPROACH TO ESTIMATION OF NORMAL FREEZING POINT OF ORGANIC COMPOUND
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GROUP-CONTRIBUTION BASED ENSEMBLE NEURAL NETWORK APPROACH TO ESTIMATION OF NORMAL FREEZING POINT OF ORGANIC COMPOUND
CIESC JournalIssue 7, Pages: 1124-1130(2004)
作者机构:
1. 浙江大学化学工程与生物工程学系,浙江,杭州,310027
2. UT斯达康电信有限公司,浙江,杭州,310012
作者简介:
基金信息:
DOI:
CLC:
Online First:25 July 2004,
Published:25 July 2004
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贺益君, 高华, 陈钟秀. GROUP-CONTRIBUTION BASED ENSEMBLE NEURAL NETWORK APPROACH TO ESTIMATION OF NORMAL FREEZING POINT OF ORGANIC COMPOUND[J]. CIESC Journal, 2004, (7): 1124-1130.
DOI:
贺益君, 高华, 陈钟秀. GROUP-CONTRIBUTION BASED ENSEMBLE NEURAL NETWORK APPROACH TO ESTIMATION OF NORMAL FREEZING POINT OF ORGANIC COMPOUND[J]. CIESC Journal, 2004, (7): 1124-1130.DOI:
GROUP-CONTRIBUTION BASED ENSEMBLE NEURAL NETWORK APPROACH TO ESTIMATION OF NORMAL FREEZING POINT OF ORGANIC COMPOUND
A model was developed to evaluate and predict normal freezing point of organic compounds.This study was based on the group-contribution method and the neural network ensemble technology.The input parameters of neural network were group numbers of organic compounds and isomeric characterization parameters
the output was normal freezing point.The error saturation (ES) condition
which was caused by the use of gradient descent method
would greatly slow down the learning speed of BP algorithm. Having analyzed the causes of the ES condition
an ESP function was proposed to avoid the ES condition from hidden nodes.The simulation result of using ESP method in hidden layers showed that it would reduce the probability of trapping into local minimum in the error surface and accelerate the convergence speed.The ensemble method was used and the neural network ensemble model was established.The nodes in the hidden layer were chosen rationally through simulation
and the cross-validation method was adopted for preventing the BP network from overfitting
which improved the generalization ability of network.According to the ensemble neural network model established in this paper
the estimation result showed that the network had good stability and prediction accuracy and the estimation absolute mean relative error of 207 samples was 8.62%.