Approaches are needed to accelerate the discovery of transition metal complexes (TMCs), which is challenging owing to their vast chemical space. A large dataset of diverse ligands is now introduced and leveraged in a multiobjective genetic algorithm that enables the efficient optimization of TMCs in chemical spaces containing billions of them.
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References
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This is a summary of: Kneiding, H. et al. Directional multiobjective optimization of metal complexes at the billion-system scale. Nat. Comput. Sci. https://doi.org/10.1038/s43588-024-00616-5 (2024).
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Discovering metal complexes in vast chemical spaces. Nat Comput Sci 4, 259–260 (2024). https://doi.org/10.1038/s43588-024-00618-3
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DOI: https://doi.org/10.1038/s43588-024-00618-3
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