EADock: docking of small molecules into protein active sites with a multiobjective evolutionary optimization.

In recent years, protein-ligand docking has become a powerful tool for drug development. Although several approaches suitable for high throughput screening are available, there is a need for methods able to identify binding modes with high accuracy. This accuracy is essential to reliably compute the binding free energy of the ligand. Such methods are needed when the binding mode of lead compounds is not determined experimentally but is needed for structure-based lead optimization. We present here a new docking software, called EADock, that aims at this goal. It uses an hybrid evolutionary algorithm with two fitness functions, in combination with a sophisticated management of the diversity. EADock is interfaced with the CHARMM package for energy calculations and coordinate handling. A validation was carried out on 37 crystallized protein-ligand complexes featuring 11 different proteins. The search space was defined as a sphere of 15 A around the center of mass of the ligand position in the crystal structure, and on the contrary to other benchmarks, our algorithm was fed with optimized ligand positions up to 10 A root mean square deviation (RMSD) from the crystal structure, excluding the latter. This validation illustrates the efficiency of our sampling strategy, as correct binding modes, defined by a RMSD to the crystal structure lower than 2 A, were identified and ranked first for 68% of the complexes. The success rate increases to 78% when considering the five best ranked clusters, and 92% when all clusters present in the last generation are taken into account. Most failures could be explained by the presence of crystal contacts in the experimental structure. Finally, the ability of EADock to accurately predict binding modes on a real application was illustrated by the successful docking of the RGD cyclic pentapeptide on the alphaVbeta3 integrin, starting far away from the binding pocket.

Evolutionary optimization applied for fine-tuning parameter estimation in optical flow-based environments

Optical flow methods are accurate algorithms for estimating the displacement and velocity fields of objects in a wide variety of applications, being their performance dependent on the configuration of a set of parameters. Since there is a lack of research that aims to automatically tune such parameters, in this work we have proposed an evolutionary-based framework for such task, thus introducing three techniques for such purpose: Particle Swarm Optimization, Harmony Search and Social-Spider Optimization. The proposed framework has been compared against with the well-known Large Displacement Optical Flow approach, obtaining the best results in three out eight image sequences provided by a public dataset. Additionally, the proposed framework can be used with any other optimization technique.

On uncertainty and robustness in evolutionary optimization-based multicriterio decision-making

Programa de Doctorado: Sistemas Inteligentes y Aplicaciones Numéricas en Ingeniería

Comparative analysis of strut-and-tie models using Smooth Evolutionary Structural Optimization

The strut-and-tie models are widely used in certain types of structural elements in reinforced concrete and in regions with complexity of the stress state, called regions D, where the distribution of deformations in the cross section is not linear. This paper introduces a numerical technique to determine the strut-and-tie models using a variant of the classical Evolutionary Structural Optimization, which is called Smooth Evolutionary Structural Optimization. The basic idea of this technique is to identify the numerical flow of stresses generated in the structure, setting out in more technical and rational members of strut-and-tie, and to quantify their value for future structural design. This paper presents an index performance based on the evolutionary topology optimization method for automatically generating optimal strut-and-tie models in reinforced concrete structures with stress constraints. In the proposed approach, the element with the lowest Von Mises stress is calculated for element removal, while a performance index is used to monitor the evolutionary optimization process. Thus, a comparative analysis of the strut-and-tie models for beams is proposed with the presentation of examples from the literature that demonstrates the efficiency of this formulation. © 2013 Elsevier Ltd.

A comparison about evolutionary algorithms for optimum-path forest clustering optimization

In this paper we deal with the problem of boosting the Optimum-Path Forest (OPF) clustering approach using evolutionary-based optimization techniques. As the OPF classifier performs an exhaustive search to find out the size of sample's neighborhood that allows it to reach the minimum graph cut as a quality measure, we compared several optimization techniques that can obtain close graph cut values to the ones obtained by brute force. Experiments in two public datasets in the context of unsupervised network intrusion detection have showed the evolutionary optimization techniques can find suitable values for the neighborhood faster than the exhaustive search. Additionally, we have showed that it is not necessary to employ many agents for such task, since the neighborhood size is defined by discrete values, with constrain the set of possible solution to a few ones.

Evolutionary Testing of Autonomous Software Agents

A system built in terms of autonomous agents may require even greater correctness assurance than one which is merely reacting to the immediate control of its users. Agents make substantial decisions for themselves, so thorough testing is an important consideration. However, autonomy also makes testing harder; by their nature, autonomous agents may react in different ways to the same inputs over time, because, for instance they have changeable goals and knowledge. For this reason, we argue that testing of autonomous agents requires a procedure that caters for a wide range of test case contexts, and that can search for the most demanding of these test cases, even when they are not apparent to the agents’ developers. In this paper, we address this problem, introducing and evaluating an approach to testing autonomous agents that uses evolutionary optimization to generate demanding test cases.

A Chaotic Approach of Differential Evolution Optimization Applied to Loudspeaker Design Problem

Over the past few years, the field of global optimization has been very active, producing different kinds of deterministic and stochastic algorithms for optimization in the continuous domain. These days, the use of evolutionary algorithms (EAs) to solve optimization problems is a common practice due to their competitive performance on complex search spaces. EAs are well known for their ability to deal with nonlinear and complex optimization problems. Differential evolution (DE) algorithms are a family of evolutionary optimization techniques that use a rather greedy and less stochastic approach to problem solving, when compared to classical evolutionary algorithms. The main idea is to construct, at each generation, for each element of the population a mutant vector, which is constructed through a specific mutation operation based on adding differences between randomly selected elements of the population to another element. Due to its simple implementation, minimum mathematical processing and good optimization capability, DE has attracted attention. This paper proposes a new approach to solve electromagnetic design problems that combines the DE algorithm with a generator of chaos sequences. This approach is tested on the design of a loudspeaker model with 17 degrees of freedom, for showing its applicability to electromagnetic problems. The results show that the DE algorithm with chaotic sequences presents better, or at least similar, results when compared to the standard DE algorithm and other evolutionary algorithms available in the literature.

Hybrid multi-objective optimization and hybridized self-organizing response surface method

Numerical optimization is a technique where a computer is used to explore design parameter combinations to find extremes in performance factors. In multi-objective optimization several performance factors can be optimized simultaneously. The solution to multi-objective optimization problems is not a single design, but a family of optimized designs referred to as the Pareto frontier. The Pareto frontier is a trade-off curve in the objective function space composed of solutions where performance in one objective function is traded for performance in others. A Multi-Objective Hybridized Optimizer (MOHO) was created for the purpose of solving multi-objective optimization problems by utilizing a set of constituent optimization algorithms. MOHO tracks the progress of the Pareto frontier approximation development and automatically switches amongst those constituent evolutionary optimization algorithms to speed the formation of an accurate Pareto frontier approximation. Aerodynamic shape optimization is one of the oldest applications of numerical optimization. MOHO was used to perform shape optimization on a 0.5-inch ballistic penetrator traveling at Mach number 2.5. Two objectives were simultaneously optimized: minimize aerodynamic drag and maximize penetrator volume. This problem was solved twice. The first time the problem was solved by using Modified Newton Impact Theory (MNIT) to determine the pressure drag on the penetrator. In the second solution, a Parabolized Navier-Stokes (PNS) solver that includes viscosity was used to evaluate the drag on the penetrator. The studies show the difference in the optimized penetrator shapes when viscosity is absent and present in the optimization. In modern optimization problems, objective function evaluations may require many hours on a computer cluster to perform these types of analysis. One solution is to create a response surface that models the behavior of the objective function. Once enough data about the behavior of the objective function has been collected, a response surface can be used to represent the actual objective function in the optimization process. The Hybrid Self-Organizing Response Surface Method (HYBSORSM) algorithm was developed and used to make response surfaces of objective functions. HYBSORSM was evaluated using a suite of 295 non-linear functions. These functions involve from 2 to 100 variables demonstrating robustness and accuracy of HYBSORSM.

Optimal controllers with complex order derivatives

This paper studies the optimization of complex-order algorithms for the discrete-time control of linear and nonlinear systems. The fundamentals of fractional systems and genetic algorithms are introduced. Based on these concepts, complexorder control schemes and their implementation are evaluated in the perspective of evolutionary optimization. The results demonstrate not only that complex-order derivatives constitute a valuable alternative for deriving control algorithms, but also the feasibility of the adopted optimization strategy.

Evolutionäre Optimierung von Mensch-Maschine-Schnittstellen

Vorgestellt wird eine weltweit neue Methode, Schnittstellen zwischen Menschen und Maschinen für individuelle Bediener anzupassen. Durch Anwenden von Abstraktionen evolutionärer Mechanismen wie Selektion, Rekombination und Mutation in der EOGUI-Methodik (Evolutionary Optimization of Graphical User Interfaces) kann eine rechnergestützte Umsetzung der Methode für Graphische Bedienoberflächen, insbesondere für industrielle Prozesse, bereitgestellt werden. In die Evolutionäre Optimierung fließen sowohl die objektiven, d.h. messbaren Größen wie Auswahlhäufigkeiten und -zeiten, mit ein, als auch das anhand von Online-Fragebögen erfasste subjektive Empfinden der Bediener. Auf diese Weise wird die Visualisierung von Systemen den Bedürfnissen und Präferenzen einzelner Bedienern angepasst. Im Rahmen dieser Arbeit kann der Bediener aus vier Bedienoberflächen unterschiedlicher Abstraktionsgrade für den Beispielprozess MIPS ( MIschungsProzess-Simulation) die Objekte auswählen, die ihn bei der Prozessführung am besten unterstützen. Über den EOGUI-Algorithmus werden diese Objekte ausgewählt, ggf. verändert und in einer neuen, dem Bediener angepassten graphischen Bedienoberfläche zusammengefasst. Unter Verwendung des MIPS-Prozesses wurden Experimente mit der EOGUI-Methodik durchgeführt, um die Anwendbarkeit, Akzeptanz und Wirksamkeit der Methode für die Führung industrieller Prozesse zu überprüfen. Anhand der Untersuchungen kann zu großen Teilen gezeigt werden, dass die entwickelte Methodik zur Evolutionären Optimierung von Mensch-Maschine-Schnittstellen industrielle Prozessvisualisierungen tatsächlich an den einzelnen Bediener anpaßt und die Prozessführung verbessert.

A hybrid image restoration algorithm based on Projections onto Convex Sets and Harmony Search

Image restoration is a research field that attempts to recover a blurred and noisy image. Since it can be modeled as a linear system, we propose in this paper to use the meta-heuristics optimization algorithm Harmony Search (HS) to find out near-optimal solutions in a Projections Onto Convex Sets-based formulation to solve this problem. The experiments using HS and four of its variants have shown that we can obtain near-optimal and faster restored images than other evolutionary optimization approach. © 2013 IEEE.

Optimizing feature selection through binary charged system search

Feature selection aims to find the most important information from a given set of features. As this task can be seen as an optimization problem, the combinatorial growth of the possible solutions may be inviable for a exhaustive search. In this paper we propose a new nature-inspired feature selection technique based on the Charged System Search (CSS), which has never been applied to this context so far. The wrapper approach combines the power of exploration of CSS together with the speed of the Optimum-Path Forest classifier to find the set of features that maximizes the accuracy in a validating set. Experiments conducted in four public datasets have demonstrated the validity of the proposed approach can outperform some well-known swarm-based techniques. © 2013 Springer-Verlag.

Seleção de características utilizando algoritmos evolucionistas e suas aplicações em reconhecimento de padrões

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Metodi di ottimizzazione morfologica nel progetto preliminare di propulsori aeronautici avanzati

The aim of this Doctoral Thesis is to develop a genetic algorithm based optimization methods to find the best conceptual design architecture of an aero-piston-engine, for given design specifications. Nowadays, the conceptual design of turbine airplanes starts with the aircraft specifications, then the most suited turbofan or turbo propeller for the specific application is chosen. In the aeronautical piston engines field, which has been dormant for several decades, as interest shifted towards turboaircraft, new materials with increased performance and properties have opened new possibilities for development. Moreover, the engine’s modularity given by the cylinder unit, makes it possible to design a specific engine for a given application. In many real engineering problems the amount of design variables may be very high, characterized by several non-linearities needed to describe the behaviour of the phenomena. In this case the objective function has many local extremes, but the designer is usually interested in the global one. The stochastic and the evolutionary optimization techniques, such as the genetic algorithms method, may offer reliable solutions to the design problems, within acceptable computational time. The optimization algorithm developed here can be employed in the first phase of the preliminary project of an aeronautical piston engine design. It’s a mono-objective genetic algorithm, which, starting from the given design specifications, finds the engine propulsive system configuration which possesses minimum mass while satisfying the geometrical, structural and performance constraints. The algorithm reads the project specifications as input data, namely the maximum values of crankshaft and propeller shaft speed and the maximal pressure value in the combustion chamber. The design variables bounds, that describe the solution domain from the geometrical point of view, are introduced too. In the Matlab® Optimization environment the objective function to be minimized is defined as the sum of the masses of the engine propulsive components. Each individual that is generated by the genetic algorithm is the assembly of the flywheel, the vibration damper and so many pistons, connecting rods, cranks, as the number of the cylinders. The fitness is evaluated for each individual of the population, then the rules of the genetic operators are applied, such as reproduction, mutation, selection, crossover. In the reproduction step the elitist method is applied, in order to save the fittest individuals from a contingent mutation and recombination disruption, making it undamaged survive until the next generation. Finally, as the best individual is found, the optimal dimensions values of the components are saved to an Excel® file, in order to build a CAD-automatic-3D-model for each component of the propulsive system, having a direct pre-visualization of the final product, still in the engine’s preliminary project design phase. With the purpose of showing the performance of the algorithm and validating this optimization method, an actual engine is taken, as a case study: it’s the 1900 JTD Fiat Avio, 4 cylinders, 4T, Diesel. Many verifications are made on the mechanical components of the engine, in order to test their feasibility and to decide their survival through generations. A system of inequalities is used to describe the non-linear relations between the design variables, and is used for components checking for static and dynamic loads configurations. The design variables geometrical boundaries are taken from actual engines data and similar design cases. Among the many simulations run for algorithm testing, twelve of them have been chosen as representative of the distribution of the individuals. Then, as an example, for each simulation, the corresponding 3D models of the crankshaft and the connecting rod, have been automatically built. In spite of morphological differences among the component the mass is almost the same. The results show a significant mass reduction (almost 20% for the crankshaft) in comparison to the original configuration, and an acceptable robustness of the method have been shown. The algorithm here developed is shown to be a valid method for an aeronautical-piston-engine preliminary project design optimization. In particular the procedure is able to analyze quite a wide range of design solutions, rejecting the ones that cannot fulfill the feasibility design specifications. This optimization algorithm could increase the aeronautical-piston-engine development, speeding up the production rate and joining modern computation performances and technological awareness to the long lasting traditional design experiences.

MedVir: 3D visual interface applied to gene profile analysis

The use of data mining techniques for the gene profile discovery of diseases, such as cancer, is becoming usual in many researches. These techniques do not usually analyze the relationships between genes in depth, depending on the different variety of manifestations of the disease (related to patients). This kind of analysis takes a considerable amount of time and is not always the focus of the research. However, it is crucial in order to generate personalized treatments to fight the disease. Thus, this research focuses on finding a mechanism for gene profile analysis to be used by the medical and biologist experts. Results: In this research, the MedVir framework is proposed. It is an intuitive mechanism based on the visualization of medical data such as gene profiles, patients, clinical data, etc. MedVir, which is based on an Evolutionary Optimization technique, is a Dimensionality Reduction (DR) approach that presents the data in a three dimensional space. Furthermore, thanks to Virtual Reality technology, MedVir allows the expert to interact with the data in order to tailor it to the experience and knowledge of the expert.