materialscloud:2022.9
Published January 21, 2022 | Version v1
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Genetic optimization of homogeneous catalysts

Creators

  • 1. École Polytechnique Fédérale de Lausanne (EPFL), Laboratory for Computational Molecular Design (LCMD), CH-1015 Lausanne, Switzerland
  • 2. National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

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Description

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are demonstrated with two examples: i) Ligand optimization and exploration for Ni-catalyzed aryl-ether cleavage manipulating SMILES and using a fitness function derived from molecular volcano plots, ii) multiobjective (i.e., activity/selectivity) optimization of bipyridine N.N'-dioxide Lewis basic organocatalysts for the asymmetric propargylation of benzaldehyde from 3D molecular fragments. We show that evolutionary optimization, enabled by NaviCatGA, is an efficient way of accelerating catalyst discovery that bypasses combinatorial scaling issues and incorporates compelling chemical constraints.

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References

Journal reference (Genetic Optimization of Homogeneous Catalysts)
R. Laplaza, S. Gallarati and C. Corminboeuf. Chem. Methods 2, e202100107 (2022), doi: 10.1002/cmtd.202100107

Software (Software associated with the data and the publication.)
R. Laplaza, C. Corminboeuf. lcmd-epfl/NaviCatGA: v1.0.0 (v1.0.0). Zenodo. https://doi.org/10.5281/zenodo.5786559, doi: 10.5281/zenodo.5786559

Software (Software associated with the data and the publication.)
R. Laplaza, C. Corminboeuf. lcmd-epfl/NaviCatGA: v1.0.0 (v1.0.0). Zenodo. https://doi.org/10.5281/zenodo.5786559