Challenges of continuous global optimization in molecular structure prediction

The molecular geometry, the three dimensional arrangement of atoms in space, is a major factor determining the properties and reactivity of molecules, biomolecules and macromolecules. Computation of stable molecular conformations can be done by locating minima on the potential energy surface (PES). This is a very challenging global optimization problem because of extremely large numbers of shallow local minima and complicated landscape of PES. This paper illustrates the mathematical and computational challenges on one important instance of the problem, computation of molecular geometry of oligopeptides, and proposes the use of the Extended Cutting Angle Method (ECAM) to solve this problem.

ECAM is a deterministic global optimization technique, which computes tight lower bounds on the values of the objective function and fathoms those part of the domain where the global minimum cannot reside. As with any domain partitioning scheme, its challenge is an extremely large partition of the domain required for accurate lower bounds. We address this challenge by providing an efficient combinatorial algorithm for calculating the lower bounds, and by combining ECAM with a local optimization method, while preserving the deterministic character of ECAM.

A new method for deriving priority weights by extracting consistent numerical-valued matrices from interval-valued fuzzy judgement matrix

It is important to derive priority weights from interval-valued fuzzy preferences when a pairwise comparative mechanism is used. By focusing on the significance of consistency in the pairwise comparison matrix, two numerical-valued consistent comparison matrices are extracted from an interval fuzzy judgement matrix. Both consistent matrices are derived by solving the linear or nonlinear programming models with the aid of assessments from Decision Makers (DMs). An interval priority weight vector from the extracted consistent matrices is generated. In order to retain more information hidden in the intervals, a new probability-based method for comparison of the interval priority weights is introduced. An algorithm for deriving the final priority interval weights for both consistent and inconsistent interval matrices is proposed. The algorithm is also generalized to handle the pairwise comparison matrix with fuzzy numbers. The comparative results from the five examples reveal that the proposed method, as compared with eight existing methods, exhibits a smaller degree of uncertainty pertaining to the priority weights, and is also more reliable based on the similarity measure. © 2014 Elsevier Inc. All rights reserved.

Implementation of novel methods of global and nonsmooth optimization : GANSO programming library

We discuss the implementation of a number of modern methods of global and nonsmooth continuous optimization, based on the ideas of Rubinov, in a programming library GANSO. GANSO implements the derivative-free bundle method, the extended cutting angle method, dynamical system-based optimization and their various combinations and heuristics. We outline the main ideas behind each method, and report on the interfacing with Matlab and Maple packages.

Continuous finite-time state feedback stabilizers for some nonlinear stochastic systems

This paper is concerned with the problem of finite-time stabilization for some nonlinear stochastic systems. Based on the stochastic Lyapunov theorem on finite-time stability that has been established by the authors in the paper, it is proven that Euler-type stochastic nonlinear systems can be finite-time stabilized via a family of continuous feedback controllers. Using the technique of adding a power integrator, a continuous, global state feedback controller is constructed to stabilize in finite time a large class of two-dimensional lower-triangular stochastic nonlinear systems. Also, for a class of three-dimensional lower-triangular stochastic nonlinear systems, a recursive design scheme of finite-time stabilization is given by developing the technique of adding a power integrator and constructing a continuous feedback controller. Finally, a simulation example is given to illustrate the theoretical results. © 2014 John Wiley & Sons, Ltd.

Nonlinear identification of pneumatic servo-drive

Three nonlinear approaches to model the nonlinear pneumatic servo- drive are presented. The three nonlinear approaches are: (1) the multi input-single output (MISO) approach, which describes the single input-single output (SISO) nonlinear plant using a MISO linear representation which allows replacement of the nonlinear analysis by a linear one without approximation, and is studied in both time and frequency domains; (2) piecewise linearization, which systematically replaces, using artificial neural network, the nonlinear surface representing the plant in the hyper input-output space by a number of linear planes that are continuous over the boundaries between them; and (3) Adaptive Neuro-Fuzzy Inference System (ANFIS), in which the fuzzy rules are placed in a neural network structure, and which consequently utilizes neural networks learning rules to systematically tune the nonlinear fuzzy model. The superiority of these nonlinear models over the best model that can be developed using linear identification techniques is shown.

Nonlinear discrimination using support vector machine

Appropriate training data always play an important role in constructing an efficient classifier to solve the data mining classification problem. Support Vector Machine (SVM) is a comparatively new approach in constructing a model/classifier for data analysis, based on Statistical Learning Theory (SLT). SVM utilizes a transformation of the basic constrained optimization problem compared to that of a quadratic programming method, which can be solved parsimoniously through standard methods. Our research focuses on SVM to classify a number of different sizes of data sets. We found SVM to perform well in the case of discrimination compared to some other existing popular classifiers.

Identification of nonlinear systems using hybrid functions

Most real systems have nonlinear behavior and thus model linearization may not produce an accurate representation of them. This paper presents a method based on hybrid functions to identify the parameters of nonlinear real systems. A hybrid function is a combination of two groups of orthogonal functions: piecewise orthogonal functions (e.g. Block-Pulse) and continuous orthogonal functions (e.g. Legendre polynomials). These functions are completed with an operational matrix of integration and a product matrix. Therefore, it is possible to convert nonlinear differential and integration equations into algebraic equations. After mathematical manipulation, the unknown linear and nonlinear parameters are identified. As an example, a mechanical system with single degree of freedom is simulated using the proposed method and the results are compared against those of an existing approach.

A finite-time stability theorem of stochastic nonlinear systems and stabilization designs

This paper focuses on the finite-time stability and stabilization designs of stochastic nonlinear systems. We first present and discuss a definition on the finite-time stability in probability of stochastic nonlinear systems, then we introduce a stochastic Lyapunov theorem on the finite-time stability, which has been established by Yin et al. We also employ this theorem to design a continuous state feedback controller that makes a class of stochastic nonlinear systems to be stable in finite time. An example and a simulation are given to illustrate the theoretical analysis.

A robust learning control for SISO Nonlinear systems with T-S Fuzzy Model : C02-robust control

In this paper, a robust learning control is developed for a class of single input single output (SISO) nonlinear systems with T-S fuzzy model. It is seen that the proposed sliding mode learning control with the powerful Lipshitz-like condition can guarantee the stability, convergence and robustness of the closed-loop system without involving any assumptions on uncertain system dynamics. In addition, theconcept that the local system with the maximum membership function dominates the system dynamic behaviours helps to greatly simplify the control system design. It will be further seen that the continuous learning control ensures the advantage of chattering-free that may occur in conventional sliding mode systems. Simulation examples are presented to demonstrate the effectiveness of the proposed learning control through the comparison with the H-infinity control.

Some properties of finite-time stable stochastic nonlinear systems

In this paper we study some properties of finite-time stable stochastic nonlinear systems. We begin by showing several continuous dependence theorems of solutions on initial values under some conditions on the coefficients of stochastic systems. We then derive some regular properties of its stochastic settling time for a finite-time stable stochastic nonlinear system. We show continuity, positive definiteness and boundedness of the expected stochastic settling time under appropriate conditions. Finally, a Lyapunov function is constructed by making use of the expectation of the stochastic settling time, and the infinitesimal generator of the stochastic system defined on the Lyapunov function is also given, and hence resulting in a converse Lyapunov theorem of finite-time stochastic stability.

Continuous validation for data analytics systems

From a future history of 2025: Continuous development is common for build/test (continuous integration) and operations (devOps). This trend continues through the lifecycle, into what we call `devUsage': continuous usage validation. In addition to ensuring systems meet user needs, organisations continuously validate their legal and ethical use. The rise of end-user programming and multi-sided platforms exacerbate validation challenges. A separate trend isthe specialisation of software engineering for technical domains, including data analytics. This domain has specific validation challenges. We must validate the accuracy of sta-tistical models, but also whether they have illegal or unethical biases. Usage needs addressed by machine learning are sometimes not speci able in the traditional sense, and statistical models are often `black boxes'. We describe future research to investigate solutions to these devUsage challenges for data analytics systems. We will adapt risk management and governance frameworks previously used for soft-ware product qualities, use social network communities for input from aligned stakeholder groups, and perform cross-validation using autonomic experimentation, cyber-physical data streams, and online discursive feedback.