Adaptive hybrid optimization strategy for calibration and parameter estimation of physical models

A new adaptive hybrid optimization strategy, entitled squads, is proposed for complex inverse analysis of computationally intensive physical models. The new strategy is designed to be computationally efficient and robust in identification of the global optimum (e.g. maximum or minimum value of an objective function). It integrates a global Adaptive Particle Swarm Optimization (APSO) strategy with a local Levenberg-Marquardt (LM) optimization strategy using adaptive rules based on runtime performance. The global strategy optimizes the location of a set of solutions (particles) in the parameter space. The LM strategy is applied only to a subset of the particles at different stages of the optimization based on the adaptive rules. After the LM adjustment of the subset of particle positions, the updated particles are returned to the APSO strategy. The advantages of coupling APSO and LM in the manner implemented in squads is demonstrated by comparisons of squads performance against Levenberg-Marquardt (LM), Particle Swarm Optimization (PSO), Adaptive Particle Swarm Optimization (APSO; the TRIBES strategy), and an existing hybrid optimization strategy (hPSO). All the strategies are tested on 2D, 5D and 10D Rosenbrock and Griewank polynomial test functions and a synthetic hydrogeologic application to identify the source of a contaminant plume in an aquifer. Tests are performed using a series of runs with random initial guesses for the estimated (function/model) parameters. Squads is observed to have the best performance when both robustness and efficiency are taken into consideration than the other strategies for all test functions and the hydrogeologic application

Molecular structural order and anomalies in liquid silica

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure structural order, diffusivity, and thermodynamic properties. It is found that silica shares many trends recently reported for water [J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate densities, the distribution of local orientational order is bimodal. At fixed temperature, order parameter extrema occur upon compression: a maximum in orientational order followed by a minimum in translational order. Unlike water, however, silica's translational order parameter minimum is broad, and there is no range of thermodynamic conditions where both parameters are strictly coupled. Furthermore, the temperature-density regime where both structural order parameters decrease upon isothermal compression (the structurally anomalous regime) does not encompass the region of diffusivity anomalies, as was the case for water.Comment: 30 pages, 8 figure

Local pre-processing for node classification in networks : application in protein-protein interaction

Network modelling provides an increasingly popular conceptualisation in a wide range of domains, including the analysis of protein structure. Typical approaches to analysis model parameter values at nodes within the network. The spherical locality around a node provides a microenvironment that can be used to characterise an area of a network rather than a particular point within it. Microenvironments that centre on the nodes in a protein chain can be used to quantify parameters that are related to protein functionality. They also permit particular patterns of such parameters in node-centred microenvironments to be used to locate sites of particular interest. This paper evaluates an approach to index generation that seeks to rapidly construct microenvironment data. The results show that index generation performs best when the radius of microenvironments matches the granularity of the index. Results are presented to show that such microenvironments improve the utility of protein chain parameters in classifying the structural characteristics of nodes using both support vector machines and neural networks

Considerations of Accuracy and Uncertainty with Kriging Surrogate Models in Single-Objective Electromagnetic Design Optimization

The high computational cost of evaluating objective functions in electromagnetic optimal design problems necessitates the use of cost-effective techniques. This paper discusses the use of one popular technique, surrogate modelling, with emphasis placed on the importance of considering both the accuracy of, and uncertainty in, the surrogate model. After briefly reviewing how such considerations have been made in the single-objective optimization of electromagnetic devices, their use with kriging surrogate models is investigated. Traditionally, space-filling experimental designs are used to construct the initial kriging model, with the aim to maximize the accuracy of the initial surrogate model, from which the optimization search will start. Utility functions, which balance the predictions made by this model with its uncertainty, are often used to select the next point to be evaluated. In this paper, the performances of several different utility functions are examined using experimental designs which yield initial kriging models of varying degrees of accuracy. It is found that no advantage is necessarily achieved through searching for optima using utility functions on initial kriging models of higher accuracy, and that a reduction in the total number of objective function evaluations may be achieved by starting the iterative optimization search earlier with utility functions on kriging models of lower accuracy. The implications for electromagnetic optimal design are discussed

Application of reduced-set pareto-lipschitzian optimization to truss optimization

In this paper, a recently proposed global Lipschitz optimization algorithm Pareto-Lipschitzian Optimization with Reduced-set (PLOR) is further developed, investigated and applied to truss optimization problems. Partition patterns of the PLOR algorithm are similar to those of DIviding RECTangles (DIRECT), which was widely applied to different real-life problems. However here a set of all Lipschitz constants is reduced to just two: the maximal and the minimal ones. In such a way the PLOR approach is independent of any user-defined parameters and balances equally local and global search during the optimization process. An expanded list of other well-known DIRECT-type algorithms is used in investigation and experimental comparison using the standard test problems and truss optimization problems. The experimental investigation shows that the PLOR algorithm gives very competitive results to other DIRECT-type algorithms using standard test problems and performs pretty well on real truss optimization problems