quantitative relationships between molecular structure of forty eight aldehyde compounds with their known cathepsin k inhibitory effects were discovered by partial least squares (pls) method. evaluation of a test set of 10 compounds with the developed pls model revealed that this model is reliable with a good predictability. since the qsar study was performed on the basis of theoretical descrip...

Support vector machine (SVM), as a novel type of learning machine, for the first time, was used to develop a predictive model for early diagnosis of anorexia. It was based on the concentration of six elements (Zn, Fe, Mg, Cu, Ca, and Mn) and the age extracted from 90 cases. Compared with the results obtained from two other classifiers, partial least squares (PLS) and back-propagation neural net...

a r t i c l e i n f o The key point in multivariate calibration is to build an accurate regression relationship between the predictors and responses. In this paper, we first use extreme learning machine (ELM) to build spectroscopy regression model. Then, we propose a combinational ELM (CELM) method in which the decision function is represented as a sum of a linear hidden-node output function (a...

In this paper I review covariance-based Partial Least Squares (PLS) methods, focusing on common features of their respective algorithms and optimization criteria. I then show how these algorithms can be adjusted for use as optimal scaling tools. Three new PLS-type algorithms are proposed for the analysis of one, two or several blocks of variables: the NonMetric NIPALS, the Non-Metric PLS Regres...

Partial least squares (PLS) methods have recently been used for many pattern recognition problems in computer vision. Here, PLS is primarily used as a supervised dimensionality reduction tool to obtain effective feature combinations for better learning. However, application of PLS to large datasets is hindered by its higher computational cost. We propose an approach to accelerate the classical ...

In the machine learning field, feature selection is used to discard the redundant information and improve the learning accuracy. In this paper, the redundant information is reused in the learning of partial least squares method within the frame of multitask learning. This newly proposed method is used to solve the multivariate calibration problem, a classic problem in the analytical chemistry f...

Quantitative structure-property relationship (QSPR) analysis has been directed to a series of pure nonionic surfactants containing linear alkyl, cyclic alkyl, and alkey phenyl ethoxylates. Modeling of cloud point of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR) and partial least squares (PLS) regression. In this study,...