Soft Computing Techiniques for the Protein Folding Problem on High Performance Computing Architectures

The protein-folding problem has been extensively studied during the last fifty years. The understanding of the dynamics of global shape of a protein and the influence on its biological function can help us to discover new and more effective drugs to deal with diseases of pharmacological relevance. Different computational approaches have been developed by different researchers in order to foresee the threedimensional arrangement of atoms of proteins from their sequences. However, the computational complexity of this problem makes mandatory the search for new models, novel algorithmic strategies and hardware platforms that provide solutions in a reasonable time frame. We present in this revision work the past and last tendencies regarding protein folding simulations from both perspectives; hardware and software. Of particular interest to us are both the use of inexact solutions to this computationally hard problem as well as which hardware platforms have been used for running this kind of Soft Computing techniques.This work is jointly supported by the FundaciónSéneca (Agencia Regional de Ciencia y Tecnología, Región de Murcia) under grants 15290/PI/2010 and 18946/JLI/13, by the Spanish MEC and European Commission FEDER under grant with reference TEC2012-37945-C02-02 and TIN2012-31345, by the Nils Coordinated Mobility under grant 012-ABEL-CM-2014A, in part financed by the European Regional Development Fund (ERDF). We also thank NVIDIA for hardware donation within UCAM GPU educational and research centers.Ingeniería, Industria y Construcció

A tutorial for competent memetic algorithms: Model, taxonomy and design issues

The combination of evolutionary algorithms with local search was named "memetic algorithms" (MAs) (Moscato, 1989). These methods are inspired by models of natural systems that combine the evolutionary adaptation of a population with individual learning within the lifetimes of its members. Additionally, MAs are inspired by Richard Dawkin's concept of a meme, which represents a unit of cultural evolution that can exhibit local refinement (Dawkins, 1976). In the case of MA's, "memes" refer to the strategies (e.g., local refinement, perturbation, or constructive methods, etc.) that are employed to improve individuals. In this paper, we review some works on the application of MAs to well-known combinatorial optimization problems, and place them in a framework defined by a general syntactic model. This model provides us with a classification scheme based on a computable index D, which facilitates algorithmic comparisons and suggests areas for future research. Also, by having an abstract model for this class of metaheuristics, it is possible to explore their design space and better understand their behavior from a theoretical standpoint. We illustrate the theoretical and practical relevance of this model and taxonomy for MAs in the context of a discussion of important design issues that must be addressed to produce effective and efficient MAs

Estimating meme fitness in adaptive memetic algorithms for combinatorial problems

Among the most promising and active research areas in heuristic optimisation is the field of adaptive memetic algorithms (AMAs). These gain much of their reported robustness by adapting the probability with which each of a set of local improvement operators is applied, according to an estimate of their current value to the search process. This paper addresses the issue of how the current value should be estimated. Assuming the estimate occurs over several applications of a meme, we consider whether the extreme or mean improvements should be used, and whether this aggregation should be global, or local to some part of the solution space. To investigate these issues, we use the well-established COMA framework that coevolves the specification of a population of memes (representing different local search algorithms) alongside a population of candidate solutions to the problem at hand. Two very different memetic algorithms are considered: the first using adaptive operator pursuit to adjust the probabilities of applying a fixed set of memes, and a second which applies genetic operators to dynamically adapt and create memes and their functional definitions. For the latter, especially on combinatorial problems, credit assignment mechanisms based on historical records, or on notions of landscape locality, will have limited application, and it is necessary to estimate the value of a meme via some form of sampling. The results on a set of binary encoded combinatorial problems show that both methods are very effective, and that for some problems it is necessary to use thousands of variables in order to tease apart the differences between different reward schemes. However, for both memetic algorithms, a significant pattern emerges that reward based on mean improvement is better than that based on extreme improvement. This contradicts recent findings from adapting the parameters of operators involved in global evolutionary search. The results also show that local reward schemes outperform global reward schemes in combinatorial spaces, unlike in continuous spaces. An analysis of evolving meme behaviour is used to explain these findings. © 2012 by the Massachusetts Institute of Technology

Coevolving memetic algorithms: A review and progress report

Coevolving memetic algorithms are a family of metaheuristic search algorithms in which a rule-based representation of local search (LS) is coadapted alongside candidate solutions within a hybrid evolutionary system. Simple versions of these systems have been shown to outperform other nonadaptive memetic and evolutionary algorithms on a range of problems. This paper presents a rationale for such systems and places them in the context of other recent work on adaptive memetic algorithms. It then proposes a general structure within which a population of LS algorithms can be evolved in tandem with the solutions to which they are applied. Previous research started with a simple self-adaptive system before moving on to more complex models. Results showed that the algorithm was able to discover and exploit certain forms of structure and regularities within the problems. This "metalearning" of problem features provided a means of creating highly scalable algorithms. This work is briefly reviewed to highlight some of the important findings and behaviors exhibited. Based on this analysis, new results are then presented from systems with more flexible representations, which, again, show significant improvements. Finally, the current state of, and future directions for, research in this area is discussed. © 2007 IEEE