Kohonen and CPANN toolbox (for MATLAB): a collection of MATLAB modules for developing Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks.
Classification toolbox (for MATLAB): a collection of MATLAB modules for calculating classification (supervised pattern recognition) multivariate models: Discriminant Analysis, Partial Least Square Discriminant Analysis (PLSDA), Classification trees (CART), K-Nearest Neighbors (kNN) and Soft Independent Modeling of Class Analogy (SIMCA).
Applicability Domain toolbox (for MATLAB): a collection of MATLAB modules for calculating the Applicability Domain (AD) of a set of samples and verify if test samples are inside or outside the AD. The toolbox can calculate AD approaches based on several strategies, such as: bounding box,bounding box on PCs, convex hull, leverage, distance to centroid, k Nearest Neighbours (kNN) approach with fixed k, k Nearest Neighbours (kNN) approach with variable k, Potential Functions.
The V-WSP variable reduction for MATLAB is a routine for calculating unsupervised variable reduction based on V-WSP algorithm.
MOLMAP multiway toolbox (for MATLAB): a collection of MATLAB modules for calculating MOLMAP scores on multiway data.
Matlab modules for Caiman (Classification And Influence Matrix ANalysis): a classification method exploiting the properties of the diagonal terms of the influence matrix.
Molecular Descriptor Correlations: a free tool for the analysis of molecular descriptor correlations calculated on 221,860 molecules.
Matlab modules for Hasse distances: a novel chemometric approach based on the partial ordering technique and the Hasse matrix.
Matlab modules for Variable Reduction Testbench: for the application of several methods for variable reduction based on correlation analysis
Distance-based optimal design (for MATLAB): routine for Distance-based optimal design divides a set of samples in two sets (training set and a complementary set).
|Software and code|