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Organic Chemistry

Working Paper

Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm

Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim Jelfs

Version 2 posted 13 December 2019

663

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Chemical Engineering and Industrial Chemistry

Working Paper

Applied Process Simulation-Driven Oil and Gas Separation Plant Optimization using Surrogate Modeling and Evolutionary Algorithms

Anders Andreasen

Version 2 posted 06 May 2019

883

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Theoretical and Computational Chemistry

Working Paper

Exploring the polymorphism of dicalcium silicates using transfer learning enhanced machine learning atomic potentials

Jon López-Zorrilla, Xabier M. Aretxabaleta, Hegoi Manzano

Version 1 posted 10 April 2024

207

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Biological and Medicinal Chemistry

Working Paper

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

Sekhar Talluri

Version 1 posted 29 April 2024

136

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Theoretical and Computational Chemistry

Working Paper

MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES

Yongbeom Kwon, Juyong Lee

Version 1 posted 19 October 2020

497

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Theoretical and Computational Chemistry

Working Paper

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Daniel Gaissmaier, Matthias van den Borg, Donato Fantauzzi, Timo Jacob

Version 2 posted 04 July 2022

754

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1

Citations

Materials Science

Working Paper

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim Jelfs

Version 1 posted 10 August 2018

671

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Biological and Medicinal Chemistry

Review

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne

Version 2 posted 30 August 2023

543

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8 results in evolutionary algorithms in Keywords: evolutionary algorithms

Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm

Applied Process Simulation-Driven Oil and Gas Separation Plant Optimization using Surrogate Modeling and Evolutionary Algorithms

Exploring the polymorphism of dicalcium silicates using transfer learning enhanced machine learning atomic potentials

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

8 results in Keywords: evolutionary algorithms