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Theoretical and Computational Chemistry

Working Paper

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Casper Steinmann, Jan H. Jensen

Version 2 posted 29 January 2021

1,015

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Theoretical and Computational Chemistry

Working Paper

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen

Version 2 posted 31 July 2019

1,554

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Materials Science

Working Paper

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

Nency P. Domingues, Seyed Mohamad Moosavi, Leopold Talirz, Christopher P. Ireland, Fatmah Mish Ebrahim, Berend Smit

Version 1 posted 21 June 2022

416

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2

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Materials Chemistry

Working Paper

A Database of Low-Energy Atomically Precise Nanoclusters

Sukriti Manna, Alberto Hernandez, Yunzhe Wang, Peter Lile, Shanping Liu, Tim Mueller

Version 1 posted 01 December 2021

1,907

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4

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Materials Chemistry

Working Paper

Computational Evolution of High-Performing Unfused Non-Fullerene Acceptors for Organic Solar Cells

Brianna Greenstein, Danielle Hiener, Geoffrey Hutchison

Version 1 posted 04 February 2022

376

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Catalysis

Working Paper

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

João Marcos da Silveira, Hiroki Chikuma, Gentoku Takasao, Toru Wada, Patchanee Chammingkwan, Toshiaki Taniike

Version 1 posted 05 December 2023

191

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Theoretical and Computational Chemistry

Working Paper

A Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation

Gianmarc Grazioli, Andy Tao, Inika Bhatia, Patrick Regan

Version 1 posted 06 July 2023

148

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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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Nanoscience

Working Paper

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller

Version 1 posted 20 August 2021

563

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Materials Science

Working Paper

Influence of Welding Parameters on Optimization of the Tensile Strength and Peak Temperature in AISI 1020 Alloy Joints Welded by SAW

Raad Jamal Jassim, Haider Mahdi Lieth, Raheem Al-Sabur, Ahmad Alsahlani

Version 1 posted 14 February 2022

284

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1

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Refine Search

32 results in Genetic Algorithm in Keywords: Genetic Algorithm

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

A Database of Low-Energy Atomically Precise Nanoclusters

Computational Evolution of High-Performing Unfused Non-Fullerene Acceptors for Organic Solar Cells

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

A Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation

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

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

Influence of Welding Parameters on Optimization of the Tensile Strength and Peak Temperature in AISI 1020 Alloy Joints Welded by SAW

32 results in Keywords: Genetic Algorithm