相关论文: Method and Advantages of Genetic Algorithms in Par…

Application of Genetic Algorithm (GA) for determination of parameters of an analytical representation of diatomic molecule potential is presented. GA can be used for finding potential characteristics of an electronic energy state which can…

In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for…

Analyzing large datasets to select optimal features is one of the most important research areas in machine learning and data mining. This feature selection procedure involves dimensionality reduction which is crucial in enhancing the…

We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This…

Several types of numerical and combinatorial optimization algorithms have been used as useful tools to minimize functional forms. Generally, when those forms are non-linear or occur in problems without a specific optimization method,…

Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…

Existing Genetic Algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved Genetic Algorithm (GA) is introduced herein which…

This paper presents a genetic algorithm (GA) approach to cost-optimal task scheduling in a production line. The system consists of a set of serial processing tasks, each with a given duration, unit execution cost, and precedence…

This paper presents an optimization technique for the multi-pass face milling process. Genetic algorithm (GA) is used to obtain the optimum cutting parameters by minimizing the unit production cost for a given amount of material removal.…

Markov State Models (MSMs) are a powerful framework to reproduce the long-time conformational dynamics of biomolecules using a set of short Molecular Dynamics (MD) simulations. However, precise kinetics predictions of MSMs heavily rely on…

We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the…

The choice of parameters, and the design of the network architecture are important factors affecting the performance of deep neural networks. Genetic Algorithms (GA) have been used before to determine parameters of a network. Yet, GAs…

Genetic Algorithms (GA) are a class of metaheuristic global optimization methods inspired by the process of natural selection among individuals in a population. Despite their widespread use, a comprehensive theoretical analysis of these…

We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to SiOH data, using an in-house GA code that is parallelized…

This work introduces a calibration framework for material parameter identification in isotropic hyperelastic constitutive models. The framework synergizes the Virtual Fields Method (VFM) to define an objective function with a Genetic…

We introduce a Genetic Algorithm (GA) based, open-source project to solve multi-objective optimization problems of materials characterization data analysis including EXAFS, XPS and nanoindentation. The modular design and multiple crossover…

We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local…

We propose the genetic algorithm for time window optimization, which is an embedded genetic algorithm (GA), to optimize the time window (TW) of the attributes using feature selection and support vector machine. This GA is evolved using the…

Proton therapy is a modality in fast development. Characterized by a maximum dose deposition at the end of the proton trajectory followed by a sharp fall-off, proton beams can deliver a highly conformal dose to the tumor while sparing…

Genetic Algorithms (GAs) are used to solve search and optimization problems in which an optimal solution can be found using an iterative process with probabilistic and non-deterministic transitions. However, depending on the problem's…