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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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Theoretical and Computational Chemistry

Working Paper

Illuminating Elite Patches of Chemical Space

Jonas Verhellen, Jeriek Van den Abeele

Version 1 posted 06 July 2020

607

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Theoretical and Computational Chemistry

Working Paper

Bottom-up design of porous electrode by combining a genetic algorithm and a pore network model

Rik van Gorp, Maxime van der Heijden, Mohammad Amin Sadeghi, Jeffrey Gostick, Antoni Forner Cuenca

Version 2 posted 28 September 2022

554

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Theoretical and Computational Chemistry

Working Paper

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Gaurav Vishwakarma, Mojtaba Haghighatlari, Johannes Hachmann

Version 1 posted 09 September 2019

959

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5

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Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Version 3 posted 23 October 2020

699

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Theoretical and Computational Chemistry

Working Paper

Machine Learning-Guided Discovery of Polymer Membranes for CO2 Separation

Yasemin Basdogan, Dylan R. Pollard, Tejus Shastry, Matthew R. Carbone, Sanat K. Kumar, Zhen-Gang Wang

Version 1 posted 13 June 2023

584

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3

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Theoretical and Computational Chemistry

Working Paper

Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening

Nico Domschke, Bruno Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F Stadler

Version 1 posted 17 September 2024

499

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Biological and Medicinal Chemistry

Working Paper

Navigating a 1E+60 Chemical Space

Markus Orsi, Jean-Louis Reymond

Version 1 posted 03 June 2024

580

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Catalysis

Working Paper

Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure – CO hydrogenation on Rh(111)

Mikael Valter-Lithander, Minttu Kauppinen, David Degerman, Gabriel Rodrigues, Henrik Grönbeck, Lars G.M. Pettersson

Version 1 posted 05 April 2024

119

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Catalysis

Working Paper

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge, Heine Anton Hansen

Version 1 posted 25 August 2023

284

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Refine Search

32 results in Genetic algorithm in Keywords: Genetic algorithm

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

Illuminating Elite Patches of Chemical Space

Bottom-up design of porous electrode by combining a genetic algorithm and a pore network model

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Assessing Methods and Obstacles in Chemical Space Exploration

Machine Learning-Guided Discovery of Polymer Membranes for CO2 Separation

Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening

Navigating a 1E+60 Chemical Space

Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure – CO hydrogenation on Rh(111)

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

32 results in Keywords: Genetic algorithm