Many Bayesian learning approaches to the multi-layer perceptron （MLP） parameter optimization have been proposed such as the extended Kalman filter （EKF）. This paper uses the unscented Kalman particle filter （UPF...Many Bayesian learning approaches to the multi-layer perceptron （MLP） parameter optimization have been proposed such as the extended Kalman filter （EKF）. This paper uses the unscented Kalman particle filter （UPF） to train the MLP in a self- organizing state space （SOSS） model. This involves forming augmented state vectors consisting of all parameters （the weights of the MLP） and outputs. The UPF is used to sequentially update the true system states and high dimensional parameters that are inherent to the SOSS moder for the MLP simultaneously. Simulation results show that the new method performs better than traditional optimization methods.展开更多
Based on the characteristics of atom types, Hall＇s electrotopological state indices （En） are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, ...Based on the characteristics of atom types, Hall＇s electrotopological state indices （En） are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter （G） is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor （BCF） and En, is expressed as： 1gBCF = -0.283 ＋ 1.246G ＋ 0.079E42 ＋ 0.351E9- 0.063E17 （n＇ = 122, R = 0.967, F = 425.636, s = 0.394）, which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship （QSPR/QSAR） research.展开更多
Spin-excited states in an asymmetric magnetic organic co-oligomer diode are investigated theoretically. The results demonstrate that the structural asymmetry of the co-oligomer is modulated by the spin-excited states,...Spin-excited states in an asymmetric magnetic organic co-oligomer diode are investigated theoretically. The results demonstrate that the structural asymmetry of the co-oligomer is modulated by the spin-excited states, which is embodied in the wave functions of the eigenstates as well as the spin density wave. By calculating the transport property, a robust spin-current rectification concomitant with a charge-current rectification is observed in all spin-excited states. However, the current through the diode is suppressed distinctly by the spin-excited states, while the rectification ratios may be reduced or enhanced depending on the bias and the excited spins. The intrinsic mechanism is analyzed from the spin-dependent trans- mission combined with the change of molecular eigenstates under bias. Finally, the temperature-induced spin excitation is simulated. Significant rectification behavior is obtained even at room temperature.展开更多
基金supported by the National Natural Science Foundation of China(7092100160574058)+1 种基金the Key International Cooperation Programs of Hunan Provincial Science & Technology Department (2009WK2009)the General Program of Hunan Provincial Education Department(11C0023)
文摘Many Bayesian learning approaches to the multi-layer perceptron （MLP） parameter optimization have been proposed such as the extended Kalman filter （EKF）. This paper uses the unscented Kalman particle filter （UPF） to train the MLP in a self- organizing state space （SOSS） model. This involves forming augmented state vectors consisting of all parameters （the weights of the MLP） and outputs. The UPF is used to sequentially update the true system states and high dimensional parameters that are inherent to the SOSS moder for the MLP simultaneously. Simulation results show that the new method performs better than traditional optimization methods.
基金the State Key Laboratory of Pollution Control and Reuse of China Project Proposal (PCRRF07009)the University Natural Science Foundation of Jiangsu Province (05KJD150221)Natural Science Incubation Foundation of Xuzhou Normal University (05PLY04)
文摘Based on the characteristics of atom types, Hall＇s electrotopological state indices （En） are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter （G） is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor （BCF） and En, is expressed as： 1gBCF = -0.283 ＋ 1.246G ＋ 0.079E42 ＋ 0.351E9- 0.063E17 （n＇ = 122, R = 0.967, F = 425.636, s = 0.394）, which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship （QSPR/QSAR） research.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10904084,10904083,and 11374195)the Excellent Young Scholars Research Fund of Shandong Normal University
文摘Spin-excited states in an asymmetric magnetic organic co-oligomer diode are investigated theoretically. The results demonstrate that the structural asymmetry of the co-oligomer is modulated by the spin-excited states, which is embodied in the wave functions of the eigenstates as well as the spin density wave. By calculating the transport property, a robust spin-current rectification concomitant with a charge-current rectification is observed in all spin-excited states. However, the current through the diode is suppressed distinctly by the spin-excited states, while the rectification ratios may be reduced or enhanced depending on the bias and the excited spins. The intrinsic mechanism is analyzed from the spin-dependent trans- mission combined with the change of molecular eigenstates under bias. Finally, the temperature-induced spin excitation is simulated. Significant rectification behavior is obtained even at room temperature.
