Related papers: Genetic Algorithm for Constrained Molecular Invers…
Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…
A coding of functions that allows a genetic algorithm to minimize functionals without analytic trial functions is presented and implemented for solving numerically some instances of variational problems from physics.
Most of the problems in genetic algorithms are very complex and demand a large amount of resources that current technology can not offer. Our purpose was to develop a Java-JINI distributed library that implements Genetic Algorithms with…
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
In the context of evolutionary quantum computing in the literal meaning, a quantum crossover operation has not been introduced so far. Here, we introduce a novel quantum genetic algorithm which has a quantum crossover procedure performing…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
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…
We investigate the ability of a genetic algorithm to design cellular automata that perform computations. The computational strategies of the resulting cellular automata can be understood using a framework in which ``particles'' embedded in…
This work was inspired by author experiences with a telescope scheduling. Author long time goal is to develop and further extend software for an autonomous observatory. The software shall provide users with all the facilities they need to…
Syntax-guided synthesis is a paradigm in program synthesis in which the search space of candidate solutions is constrained by a syntactic template in the form of a grammar. These syntactic constraints serve two purposes: constraining the…
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…
We present a genetic algorithm which is distributed in two novel ways: along genotype and temporal axes. Our algorithm first distributes, for every member of the population, a subset of the genotype to each network node, rather than a…
We present a non-parametric technique to infer the projected-mass distribution of a gravitational lens system with multiple strong-lensed images. The technique involves a dynamic grid in the lens plane on which the mass distribution of the…
Over the last decade, wireless networks have experienced an impressive growth and now play a main role in many telecommunications systems. As a consequence, scarce radio resources, such as frequencies, became congested and the need for…
Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…
Finding a globally optimal Bayesian Network using exhaustive search is a problem with super-exponential complexity, which severely restricts the number of variables that it can work for. We implement a dynamic programming based algorithm…
The optimization of dynamic problems is both widespread and difficult. When conducting dynamic optimization, a balance between reinitialization and computational expense has to be found. There are multiple approaches to this. In parallel…
Thin-film solar cells are predominately designed similar to a stacked structure. Optimizing the layer thicknesses in this stack structure is crucial to extract the best efficiency of the solar cell. The commonplace method used in…
A quantum algorithm for general combinatorial search that uses the underlying structure of the search space to increase the probability of finding a solution is presented. This algorithm shows how coherent quantum systems can be matched to…
Intelligent routing in networks has opened up many challenges in modelling and methods, over the past decade. Many techniques do exist for routing on such an environment where path determination was carried out by advertisement, position…