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Theoretical and Computational Chemistry

Working Paper

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

Carmen Guguta, Jan M.M. Smits, Rene de Gelder

Version 1 posted 07 March 2019

990

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Theoretical and Computational Chemistry

Review

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Hannes Kneiding, David Balcells

Version 1 posted 12 March 2024

460

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Biological and Medicinal Chemistry

Working Paper

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

Jonas Verhellen

Version 2 posted 03 October 2024

349

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Theoretical and Computational Chemistry

Working Paper

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

907

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Florian Spenke, Karsten Balzer, Sascha Frick, Bernd Hartke, Johannes M. Dieterich

Version 2 posted 05 February 2019

915

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Steen Lysgaard, Paul C. Jennings, Jens Strabo Hummelshøj, Thomas Bligaard, Tejs Vegge

Version 2 posted 10 December 2018

1,068

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Theoretical and Computational Chemistry

Working Paper

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

Julius Seumer, Jonathan Kirschner Solberg Hansen, Mogens Brøndsted Nielsen, Jan H. Jensen

Version 3 posted 16 December 2022

825

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Catalysis

Working Paper

Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

Robert Lavroff, Edison Cummings, Kaustubh Sawant, Zisheng Zhang, Philippe Sautet, Anastassia Alexandrova

Version 1 posted 23 October 2024

178

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Refine Search

8 results in genetic algorithms in Keywords: genetic algorithms

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

8 results in Keywords: genetic algorithms