, 2010). Each individual of the population, defined by a chromosome of binary values, represented a subset of descriptors. The number of the genes

at each chromosome was equal to the number of the descriptors. The population of the first generation was selected randomly. A gene was given the value of one if its corresponding descriptor was included in the subset; otherwise, it was given the value of zero. The number of the genes with the value of one was kept relatively low to have a small subset of descriptors (Hao et al., 2011); in other words, the probability KPT-330 concentration of generating zero for a gene was set greater. The operators used here were crossover and mutation. The application probability of these operators was varied linearly with a generation renewal. For a typical run, the evolution of the generation was stopped, when 90 % of the buy Fedratinib generations had taken the same fitness. In this paper, size of the population is 30 chromosomes, the probability of initial variable selection is 5:V (V is the number of independent variables), crossover is multi Point, the probability of crossover is 0.5, mutation is multi Point, the probability of mutation is 0.01, and the number of evolution generations is 1,000. For each set of data, 3,000 runs were performed. Nonlinear model Artificial neural network An artificial neural network (ANN) with a layered

structure is a mathematical PI3K inhibitor learn more system that stimulates biological neural network consisting of computing units named neurons and connections between neurons named synapses (Noorizadeh and Farmany, 2012; Garkani-Nejad and Ahmadi-Roudi, 2010; Singh et al., 2010). All feed-forward ANN used in this paper are three-layer networks.

Each neuron in any layer is fully connected with the neurons of a succeeding layer. Figure 4 shows an example of the architecture of such ANN. The Levenberg–Marquardt back propagation algorithm was used for ANN training and the linear functions were used as the transformation functions in hidden and output layers. Fig. 4 Used three layer ANN Results and discussion Nonlinear models Results of the GA-KPLS model The leave-group-out cross validation (LGO-CV) has been performed. In this research, a radial basis kernel function, \( k(x,y) = \exp \left( ^2 \mathord\left/ \vphantom ^2 c \right. \kern-0pt c \right) \), was selected as the kernel function with \( c = rm\sigma^2 \) where r is constant that can be determined by considering the process to be predicted (here r set to be 1), m is the dimension of the input space, and \( \sigma^2 \) is the variance of the data (Kim et al., 2005). It means that the value of c depends on the system under the study.