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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

631

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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

638

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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

672

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1

Citations

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

32

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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

867

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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

448

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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

87

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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

452

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Refine Search

8 results in Evolutionary Algorithms in Keywords: Evolutionary Algorithms

Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

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

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

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

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

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

8 results in Keywords: Evolutionary Algorithms