Genetic Algorithms for the Discovery of Homogeneous Catalysts
In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to optimize, the library of molecular fragments...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2023-02-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://www.chimia.ch/chimia/article/view/6223 |
| _version_ | 1827985795489726464 |
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| author | Simone Gallarati Puck van Gerwen Alexandre A. Schoepfer Ruben Laplaza Clemence Corminboeuf |
| author_facet | Simone Gallarati Puck van Gerwen Alexandre A. Schoepfer Ruben Laplaza Clemence Corminboeuf |
| author_sort | Simone Gallarati |
| collection | DOAJ |
| description |
In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to optimize, the library of molecular fragments from which potential catalysts are assembled, and the settings of the genetic algorithm itself. While not exhaustive, this review summarizes the key challenges and characteristics of our own (i.e., NaviCatGA) and other GAs for the discovery of new catalysts.
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| first_indexed | 2024-04-09T23:20:09Z |
| format | Article |
| id | doaj.art-dc7d9bf2d5dd4e089cea03111b6963a1 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-09T23:20:09Z |
| publishDate | 2023-02-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-dc7d9bf2d5dd4e089cea03111b6963a12023-03-22T01:09:51ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242023-02-01771/210.2533/chimia.2023.39Genetic Algorithms for the Discovery of Homogeneous CatalystsSimone Gallarati0Puck van Gerwen1Alexandre A. Schoepfer2Ruben Laplaza3Clemence Corminboeuf4Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland;Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandLaboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandLaboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandLaboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to optimize, the library of molecular fragments from which potential catalysts are assembled, and the settings of the genetic algorithm itself. While not exhaustive, this review summarizes the key challenges and characteristics of our own (i.e., NaviCatGA) and other GAs for the discovery of new catalysts. https://www.chimia.ch/chimia/article/view/6223CatalysisDiscoveryHomogeneousMachine learning |
| spellingShingle | Simone Gallarati Puck van Gerwen Alexandre A. Schoepfer Ruben Laplaza Clemence Corminboeuf Genetic Algorithms for the Discovery of Homogeneous Catalysts CHIMIA Catalysis Discovery Homogeneous Machine learning |
| title | Genetic Algorithms for the Discovery of Homogeneous Catalysts |
| title_full | Genetic Algorithms for the Discovery of Homogeneous Catalysts |
| title_fullStr | Genetic Algorithms for the Discovery of Homogeneous Catalysts |
| title_full_unstemmed | Genetic Algorithms for the Discovery of Homogeneous Catalysts |
| title_short | Genetic Algorithms for the Discovery of Homogeneous Catalysts |
| title_sort | genetic algorithms for the discovery of homogeneous catalysts |
| topic | Catalysis Discovery Homogeneous Machine learning |
| url | https://www.chimia.ch/chimia/article/view/6223 |
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