Partial least squares(PLS) regression is an important linear regression method that efficiently addresses the multiple correlation problem by combining principal component analysis and multiple regression. In this pap...Partial least squares(PLS) regression is an important linear regression method that efficiently addresses the multiple correlation problem by combining principal component analysis and multiple regression. In this paper, we present a quantum partial least squares(QPLS) regression algorithm. To solve the high time complexity of the PLS regression, we design a quantum eigenvector search method to speed up principal components and regression parameters construction. Meanwhile, we give a density matrix product method to avoid multiple access to quantum random access memory(QRAM)during building residual matrices. The time and space complexities of the QPLS regression are logarithmic in the independent variable dimension n, the dependent variable dimension w, and the number of variables m. This algorithm achieves exponential speed-ups over the PLS regression on n, m, and w. In addition, the QPLS regression inspires us to explore more potential quantum machine learning applications in future works.展开更多
A method of multiple outputs least squares support vector regression （LS-SVR） was developed and described in detail, with the radial basis function （RBF） as the kernel function. The method was applied to predict t...A method of multiple outputs least squares support vector regression （LS-SVR） was developed and described in detail, with the radial basis function （RBF） as the kernel function. The method was applied to predict the future state of the power-shift steering transmission （PSST）. A prediction model of PSST was gotten with multiple outputs LS-SVR. The model performance was greatly influenced by the penalty parameter γ and kernel parameter σ2 which were optimized using cross validation method. The training and prediction of the model were done with spectrometric oil analysis data. The predictive and actual values were compared and a fault in the second PSST was found. The research proved that this method had good accuracy in PSST fault prediction, and any possible problem in PSST could be found through a comparative analysis.展开更多
Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can a...Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can affect its quantification performance.In this work,we propose a hybrid variable selection method to improve the performance of LIBS quantification.Important variables are first identified using Pearson's correlation coefficient,mutual information,least absolute shrinkage and selection operator(LASSO)and random forest,and then filtered and combined with empirical variables related to fingerprint elements of coal ash content.Subsequently,these variables are fed into a partial least squares regression(PLSR).Additionally,in some models,certain variables unrelated to ash content are removed manually to study the impact of variable deselection on model performance.The proposed hybrid strategy was tested on three LIBS datasets for quantitative analysis of coal ash content and compared with the corresponding data-driven baseline method.It is significantly better than the variable selection only method based on empirical knowledge and in most cases outperforms the baseline method.The results showed that on all three datasets the hybrid strategy for variable selection combining empirical knowledge and data-driven algorithms achieved the lowest root mean square error of prediction(RMSEP)values of 1.605,3.478 and 1.647,respectively,which were significantly lower than those obtained from multiple linear regression using only 12 empirical variables,which are 1.959,3.718 and 2.181,respectively.The LASSO-PLSR model with empirical support and 20 selected variables exhibited a significantly improved performance after variable deselection,with RMSEP values dropping from 1.635,3.962 and 1.647 to 1.483,3.086 and 1.567,respectively.Such results demonstrate that using empirical knowledge as a support for datadriven variable selection can be a viable approach to improve the accuracy and reliability of LIBS quantification.展开更多
Reversed phase chromatographic separations are optimized for analytes containing ionizable groups by adjustment of pH of mobile phases.As it seems the pKavalues of compounds affect their retention because of the varie...Reversed phase chromatographic separations are optimized for analytes containing ionizable groups by adjustment of pH of mobile phases.As it seems the pKavalues of compounds affect their retention because of the variety in their solvation.However,it is of stressful need to predict their behavior taking into account also a series of other parameters.This work focuses on the development of ten different models,using partial least squares regression,which will identify and quantify the impact of several factors in the chromatographic behavior of 104 analytes.The combined effect of their numerous characteristics is obvious since along with pH(at 2.3 and 6.2),factors such as lipophilicity,molecular volume,polar surface area and the presence of specific moieties in their structures are not diminished.On the contrary,they work increasing or counterbalancing several effects on the retention time.The models compiled can be applied to predict with reliability(R^2>0.865and Q^2>0.777)the behavior of unknown drugs.展开更多
基金Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2019XD-A02)the National Natural Science Foundation of China (Grant Nos. U1636106, 61671087, 61170272, and 92046001)+2 种基金Natural Science Foundation of Beijing Municipality, China (Grant No. 4182006)Technological Special Project of Guizhou Province, China (Grant No. 20183001)the Foundation of Guizhou Provincial Key Laboratory of Public Big Data (Grant Nos. 2018BDKFJJ016 and 2018BDKFJJ018)。
文摘Partial least squares(PLS) regression is an important linear regression method that efficiently addresses the multiple correlation problem by combining principal component analysis and multiple regression. In this paper, we present a quantum partial least squares(QPLS) regression algorithm. To solve the high time complexity of the PLS regression, we design a quantum eigenvector search method to speed up principal components and regression parameters construction. Meanwhile, we give a density matrix product method to avoid multiple access to quantum random access memory(QRAM)during building residual matrices. The time and space complexities of the QPLS regression are logarithmic in the independent variable dimension n, the dependent variable dimension w, and the number of variables m. This algorithm achieves exponential speed-ups over the PLS regression on n, m, and w. In addition, the QPLS regression inspires us to explore more potential quantum machine learning applications in future works.
基金Supported by the Ministerial Level Advanced Research Foundation(3031030)the"111"Project(B08043)
文摘A method of multiple outputs least squares support vector regression （LS-SVR） was developed and described in detail, with the radial basis function （RBF） as the kernel function. The method was applied to predict the future state of the power-shift steering transmission （PSST）. A prediction model of PSST was gotten with multiple outputs LS-SVR. The model performance was greatly influenced by the penalty parameter γ and kernel parameter σ2 which were optimized using cross validation method. The training and prediction of the model were done with spectrometric oil analysis data. The predictive and actual values were compared and a fault in the second PSST was found. The research proved that this method had good accuracy in PSST fault prediction, and any possible problem in PSST could be found through a comparative analysis.
基金financial supports from National Natural Science Foundation of China(No.62205172)Huaneng Group Science and Technology Research Project(No.HNKJ22-H105)Tsinghua University Initiative Scientific Research Program and the International Joint Mission on Climate Change and Carbon Neutrality。
文摘Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can affect its quantification performance.In this work,we propose a hybrid variable selection method to improve the performance of LIBS quantification.Important variables are first identified using Pearson's correlation coefficient,mutual information,least absolute shrinkage and selection operator(LASSO)and random forest,and then filtered and combined with empirical variables related to fingerprint elements of coal ash content.Subsequently,these variables are fed into a partial least squares regression(PLSR).Additionally,in some models,certain variables unrelated to ash content are removed manually to study the impact of variable deselection on model performance.The proposed hybrid strategy was tested on three LIBS datasets for quantitative analysis of coal ash content and compared with the corresponding data-driven baseline method.It is significantly better than the variable selection only method based on empirical knowledge and in most cases outperforms the baseline method.The results showed that on all three datasets the hybrid strategy for variable selection combining empirical knowledge and data-driven algorithms achieved the lowest root mean square error of prediction(RMSEP)values of 1.605,3.478 and 1.647,respectively,which were significantly lower than those obtained from multiple linear regression using only 12 empirical variables,which are 1.959,3.718 and 2.181,respectively.The LASSO-PLSR model with empirical support and 20 selected variables exhibited a significantly improved performance after variable deselection,with RMSEP values dropping from 1.635,3.962 and 1.647 to 1.483,3.086 and 1.567,respectively.Such results demonstrate that using empirical knowledge as a support for datadriven variable selection can be a viable approach to improve the accuracy and reliability of LIBS quantification.
文摘Reversed phase chromatographic separations are optimized for analytes containing ionizable groups by adjustment of pH of mobile phases.As it seems the pKavalues of compounds affect their retention because of the variety in their solvation.However,it is of stressful need to predict their behavior taking into account also a series of other parameters.This work focuses on the development of ten different models,using partial least squares regression,which will identify and quantify the impact of several factors in the chromatographic behavior of 104 analytes.The combined effect of their numerous characteristics is obvious since along with pH(at 2.3 and 6.2),factors such as lipophilicity,molecular volume,polar surface area and the presence of specific moieties in their structures are not diminished.On the contrary,they work increasing or counterbalancing several effects on the retention time.The models compiled can be applied to predict with reliability(R^2>0.865and Q^2>0.777)the behavior of unknown drugs.
