Chemical Informatics lives in a twilight zone between informatics and mathematics on the one hand, and physical chemistry on the other hand. One could count numerous success stories of application in chemical and pharmaceutical industries. So far, the focus has been on correlating some molecular descriptor with measured activity. New challenges arise when one wishes to extend application into s...

Four novel color Local Binary Pattern (LBP) descriptors are presented in this chapter for scene image and image texture classification with applications to image search and retrieval. Specifically, the first color LBP descriptor, the oRGB-LBP descriptor, is derived by concatenating the LBP features of the component images in an opponent color space — the oRGB color space. The other three color ...

The aqueous solubilities of a set of 109 hydrocarbons and 132 halogenated hydrocarbons (total 241) are correlated by a three term equation using descriptors calculated solely from molecular structure, with a correlation coefficient (R) of 0.979 and a standard error (s) of 0.386 log units. This equation allows the estimation of aqueous solubilities of hydrocarbons and halogenated hydrocarbons (i...

The aim of this study was to investigate the characteristic polynomials resulting from the molecular graphs used as molecular descriptors in the characterization of the properties of chemical compounds. A formal calculus method is proposed in order to identify the value of the characteristic polynomial parameters for which the extremum values of the squared correlation coefficient are obtained ...

Due to lack of either translational or rotational symmetries at atomic-scale, predicting properties amorphous materials from static structure is a challenging task. To circumvent the dilemma, supervised machine-learning strategy via neural network proposed predict atomic stiffness metallic glass discretized radial distribution function. The predicted and its spatial nature are calibrated with m...

A descriptor system describes a natural representation for physical systems. In general, the continuous-time descriptor representation consists of differential and algebraic equations, and the discrete-time descriptor system has difference and algebraic equations. Hence, the descriptor system is a generalized representation of the state-space system. This system appears in various physical syst...