The prediction process often runs with small samples and under-sufficient information.To target this problem,we propose a performance comparison study that combines prediction and optimization algorithms based on expe...The prediction process often runs with small samples and under-sufficient information.To target this problem,we propose a performance comparison study that combines prediction and optimization algorithms based on experimental data analysis.Through a large number of prediction and optimization experiments,the accuracy and stability of the prediction method and the correction ability of the optimization method are studied.First,five traditional single-item prediction methods are used to process small samples with under-sufficient information,and the standard deviation method is used to assign weights on the five methods for combined forecasting.The accuracy of the prediction results is ranked.The mean and variance of the rankings reflect the accuracy and stability of the prediction method.Second,the error elimination prediction optimization method is proposed.To make,the prediction results are corrected by error elimination optimization method(EEOM),Markov optimization and two-layer optimization separately to obtain more accurate prediction results.The degree improvement and decline are used to reflect the correction ability of the optimization method.The results show that the accuracy and stability of combined prediction are the best in the prediction methods,and the correction ability of error elimination optimization is the best in the optimization methods.The combination of the two methods can well solve the problem of prediction with small samples and under-sufficient information.Finally,the accuracy of the combination of the combined prediction and the error elimination optimization is verified by predicting the number of unsafe events in civil aviation in a certain year.展开更多
A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high freque...A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high frequency of model updating in previous recursive PLS methods, a selective updating strategy was developed. The model adaptation is activated once the prediction error is larger than a preset threshold, or the model is kept unchanged.As a result, the frequency of model updating is reduced greatly, while the change of prediction accuracy is minor.The performance of the proposed model is better as compared with that of other PLS-based model. The compromise between prediction accuracy and real-time performance can be obtained by regulating the threshold. The guidelines to determine the model parameters are illustrated. In summary, the proposed SMW-PLS method can deal with the slow time-varying processes effectively.展开更多
A Mechanism-Inferring method of networks exploited from machine learning theory caneffectively evaluate the predicting performance of a network model.The existing method for inferringnetwork mechanisms based on a cens...A Mechanism-Inferring method of networks exploited from machine learning theory caneffectively evaluate the predicting performance of a network model.The existing method for inferringnetwork mechanisms based on a census of subgraph numbers has some drawbacks,especially the needfor a runtime increasing strongly with network size and network density.In this paper,an improvedmethod has been proposed by introducing a census algorithm of subgraph concentrations.Networkmechanism can be quickly inferred by the new method even though the network has large scale andhigh density.Therefore,the application perspective of mechanism-inferring method has been extendedinto the wider fields of large-scale complex networks.By applying the new method to a case of proteininteraction network,the authors obtain the same inferring result as the existing method,which approvesthe effectiveness of the method.展开更多
Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure a...Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure activity relationship(QSAR) provides a promising method for the estimation of PCBs' antagonistic activity.In this investigation,a QSAR model was developed by using heuristic method and best subset modeling(r2 = 0.873,q2LOO=0.742).The built model was validated externally by splitting the original data set into training and prediction sets.The results of the model derived are as follows:r2 = 0.907,q2LOO=0.709,r2pred=0.676,suggesting developed QSAR model had good robustness and predictive ability.The applicability domain(AD) of the model was assessed by Williams plot.The antagonistic activity(?logKi) of 108 PCBs,which are unavailable by experiment at present,was predicted within the applicability domain of the model.The critical structural features related to the activity of PCBs were identified.展开更多
基金This work was supported by the Scientific Research Projects of Tianjin Educational Committee(No.2020KJ029)。
文摘The prediction process often runs with small samples and under-sufficient information.To target this problem,we propose a performance comparison study that combines prediction and optimization algorithms based on experimental data analysis.Through a large number of prediction and optimization experiments,the accuracy and stability of the prediction method and the correction ability of the optimization method are studied.First,five traditional single-item prediction methods are used to process small samples with under-sufficient information,and the standard deviation method is used to assign weights on the five methods for combined forecasting.The accuracy of the prediction results is ranked.The mean and variance of the rankings reflect the accuracy and stability of the prediction method.Second,the error elimination prediction optimization method is proposed.To make,the prediction results are corrected by error elimination optimization method(EEOM),Markov optimization and two-layer optimization separately to obtain more accurate prediction results.The degree improvement and decline are used to reflect the correction ability of the optimization method.The results show that the accuracy and stability of combined prediction are the best in the prediction methods,and the correction ability of error elimination optimization is the best in the optimization methods.The combination of the two methods can well solve the problem of prediction with small samples and under-sufficient information.Finally,the accuracy of the combination of the combined prediction and the error elimination optimization is verified by predicting the number of unsafe events in civil aviation in a certain year.
基金Supported by the National Natural Science Foundation of China(61203133,61203072)the Open Project Program of the State Key Laboratory of Industrial Control Technology(ICT1214)
文摘A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high frequency of model updating in previous recursive PLS methods, a selective updating strategy was developed. The model adaptation is activated once the prediction error is larger than a preset threshold, or the model is kept unchanged.As a result, the frequency of model updating is reduced greatly, while the change of prediction accuracy is minor.The performance of the proposed model is better as compared with that of other PLS-based model. The compromise between prediction accuracy and real-time performance can be obtained by regulating the threshold. The guidelines to determine the model parameters are illustrated. In summary, the proposed SMW-PLS method can deal with the slow time-varying processes effectively.
基金supported by the National Natural Science Foundation of China under Grant No. 70401019
文摘A Mechanism-Inferring method of networks exploited from machine learning theory caneffectively evaluate the predicting performance of a network model.The existing method for inferringnetwork mechanisms based on a census of subgraph numbers has some drawbacks,especially the needfor a runtime increasing strongly with network size and network density.In this paper,an improvedmethod has been proposed by introducing a census algorithm of subgraph concentrations.Networkmechanism can be quickly inferred by the new method even though the network has large scale andhigh density.Therefore,the application perspective of mechanism-inferring method has been extendedinto the wider fields of large-scale complex networks.By applying the new method to a case of proteininteraction network,the authors obtain the same inferring result as the existing method,which approvesthe effectiveness of the method.
基金supported by the Science and Technology Development Foundation Key Project of Nanjing Medical University (09NJMUZ16)Natural Science Research Project of Institution of Higher Education of Jiangsu Province (11KJB180006)
文摘Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure activity relationship(QSAR) provides a promising method for the estimation of PCBs' antagonistic activity.In this investigation,a QSAR model was developed by using heuristic method and best subset modeling(r2 = 0.873,q2LOO=0.742).The built model was validated externally by splitting the original data set into training and prediction sets.The results of the model derived are as follows:r2 = 0.907,q2LOO=0.709,r2pred=0.676,suggesting developed QSAR model had good robustness and predictive ability.The applicability domain(AD) of the model was assessed by Williams plot.The antagonistic activity(?logKi) of 108 PCBs,which are unavailable by experiment at present,was predicted within the applicability domain of the model.The critical structural features related to the activity of PCBs were identified.