Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecu...Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecular electronegativity-distance vector（I-MEDV） was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression（MLR）,a QSRR model was built up. The correlation coefficient（R1） of the model was 0.980. Then,4 vectors were selected to build another model through the method of stepwise multiple regression（SMR） ,and the correlation coefficient（R2） of the model was 0.975. Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out（LOO） procedure and the correlation coefficients（Rcv） were 0.948 and 0.968,respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.展开更多
A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the ...A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability.展开更多
如何构造紧凑而有效的特征描述子是机器视觉和模式识别领域重要的研究课题之一。针对SURF(Speeded Up Robust Features)算法的Haar描述子不能充分利用特征点周围信息的缺陷,该文提出了一种新的局部不变描述子——加窗灰度差直方图(Windo...如何构造紧凑而有效的特征描述子是机器视觉和模式识别领域重要的研究课题之一。针对SURF(Speeded Up Robust Features)算法的Haar描述子不能充分利用特征点周围信息的缺陷,该文提出了一种新的局部不变描述子——加窗灰度差直方图(Windowed Intensity Difference Histogram,WIDH),该描述子基于特征点周围邻域一个较小的核心区域,通过窗口模板的移动充分利用外围作用区域的灰度差信息,构造了一个维度低且辨识力很强,运算简单高效的描述矢量。实验表明,将WIDH用于改进SURF算法的Haar描述子时,可以用更低维的矢量获取与SURF相近或更好的辨识能力。在抗模糊性和抗噪性方面,WIDH明显优于SURF的Haar描述子,相同的错误率下查全率分别提高了大约35%和50%。展开更多
基金supported by the Youth Foundation of Education Bureau,Sichuan Province (09ZB036)Technology Bureau,Sichuan Province (2006j13-141)
文摘Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization（MSC） method called improved molecular electronegativity-distance vector（I-MEDV） was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression（MLR）,a QSRR model was built up. The correlation coefficient（R1） of the model was 0.980. Then,4 vectors were selected to build another model through the method of stepwise multiple regression（SMR） ,and the correlation coefficient（R2） of the model was 0.975. Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out（LOO） procedure and the correlation coefficients（Rcv） were 0.948 and 0.968,respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.
文摘A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability.
