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Testing provides means pertaining to assuring software performance. The total aim of software industry is actually to make a certain start associated with high quality software for the end user. However, associated with software testing has…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Genetic Algorithms are a popular set of optimization algorithms often used to aid software testing. However, no work has been done to apply systematic software testing techniques to genetic algorithms because of the stochasticity and the…
Molecular discovery has brought great benefits to the chemical industry. Various molecule design techniques are developed to identify molecules with desirable properties. Traditional optimization methods, such as genetic algorithms,…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
3D computer-assisted corrective osteotomy has become the state-of-the-art for surgical treatment of complex bone deformities. Despite available technologies, the automatic generation of clinically acceptable, ready-to-use preoperative…
We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of "cut and splice" genetic algorithms (GAs) on the employed population size. We generally find that admixing twinning mutation…
The Building Block Hypothesis (BBH) states that adaptive systems combine good partial solutions (so-called building blocks) to find increasingly better solutions. It is thought that Genetic Algorithms (GAs) implement the BBH. However, for…
Challenges in natural sciences can often be phrased as optimization problems. Machine learning techniques have recently been applied to solve such problems. One example in chemistry is the design of tailor-made organic materials and…
In biology, predicting RNA secondary structures plays a vital role in determining its physical and chemical properties. Although we have powerful energy models to predict them as well as parametric analysis to understand the models…
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…
In this article we provide a comprehensive review of the different evolutionary algorithm techniques used to address multimodal optimization problems, classifying them according to the nature of their approach. On the one hand there are…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
The genetic algorithm (GA) is an optimization and search technique based on the principles of genetics and natural selection. A GA allows a population composed of many individuals to evolve under specified selection rules to a state that…
Recently, researchers have applied genetic algorithms (GAs) to address some problems in quantum computation. Also, there has been some works in the designing of genetic algorithms based on quantum theoretical concepts and techniques. The so…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
When applying Grover's algorithm to an unordered database, the probability of obtaining correct results usually decreases as the quantity of target increases. To amend the limitation, numbers of improved schemes are proposed. In this paper,…
A formalism for describing the dynamics of Genetic Algorithms (GAs) using methods from statistical mechanics is applied to the problem of generalization in a perceptron with binary weights. The dynamics are solved for the case where a new…
Genetic Algorithms are introduced as a search method for finding string vacua with viable phenomenological properties. It is shown, by testing them against a class of Free Fermionic models, that they are orders of magnitude more efficient…
In the present work, genetic algorithm method (GA) is applied to the problem of impurity at the center of a spherical quantum dot for infinite confining potential case. For this purpose, any trial variational wave function is considered for…