Permutation Matrices, Their Discrete Derivatives and Extremal Properties

For a permutation π, and the corresponding permutation matrix, we introduce the notion of discrete derivative, obtained by taking differences of successive entries in π. We characterize the possible derivatives of permutations, and consider questions for permutations with certain properties satisfied by the derivative. For instance, we consider permutations with distinct derivatives, and the relationship to so-called Costas arrays.

Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors

Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use of the Graph Discrete Derivative, known as Graph Derivative Indices (GDI). This new approach about discrete derivatives over various elements from a graph takes as outset the formation of subgraphs. Previously, these definitions were extended into the chemical context (N-tuples) and interpreted in structural/physicalchemical terms as well as applied into the description of several endpoints, with good results. Objective: A generalization of GDIs using the definitions of Higher Order and Mixed Derivative for molecular graphs is proposed as a generalization of the previous works, allowing the generation of a new family of MDs. Methods: An extension of the previously defined GDIs is presented, and for this purpose, the concept of Higher Order Derivatives and Mixed Derivatives is introduced. These novel approaches to obtaining MDs based on the concepts of discrete derivatives (finite difference) of the molecular graphs use the elements of the hypermatrices conceived from 12 different ways (12 events) of fragmenting the molecular structures. The result of applying the higher order and mixed GDIs over any molecular structure allows finding Local Vertex Invariants (LOVIs) for atom-pairs, for atoms-pairs-pairs and so on. All new families of GDIs are implemented in a computational software denominated DIVATI (acronym for Discrete DeriVAtive Type Indices), a module of KeysFinder Framework in TOMOCOMD-CARDD system. Results: QSAR modeling of the biological activity (Log 1/K) of 31 steroids reveals that the GDIs obtained using the higher order and mixed GDIs approaches yield slightly higher performance compared to previously reported approaches based on the duplex, triplex and quadruplex matrix. In fact, the statistical parameters for models obtained with the higher-order and mixed GDI method are superior to those reported in the literature by using other 0-3D QSAR methods. Conclusion: It can be suggested that the higher-order and mixed GDIs, appear as a promissory tool in QSAR/QSPRs, similarity/dissimilarity analysis and virtual screening studies.

Discrete derivative asymptotics of the β-Hermite eigenvalues

We consider the asymptotics of the difference between the empirical measures of the β-Hermite tridiagonal matrix and its minor. We prove that this difference has a deterministic limit and Gaussian fluctuations. Through a correspondence between measures and continual Young diagrams, this deterministic limit is identified with the Vershik–Kerov–Logan–Shepp curve. Moreover, the Gaussian fluctuations are identified with a sectional derivative of the Gaussian free field.

Polynomial based differential quadrature for numerical solutions of Kuramoto-Sivashinsky equation

In this study, a numerical discrete derivative technique for solutions of Kuramoto-Sivashinksy equation is considered. According to the procedure, differential quadrature algorithm is adapted in space by using Chebyshev polynomials and explicit scheme is constructed to discretize time derivative. Sample problems are presented to support the idea. Numerical solutions are compared with exact solutions and also previous works. It is observed that the numerical solutions are well matched with the exact or existing solutions.