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Directional multiobjective optimization of metal complexes at the billion-system scale - Nature Computational Science

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Directional multiobjective optimization of metal complexes at the billion-system scale - Nature Computational Science

The discovery of transition metal complexes (TMCs) with optimal properties requires large ligand libraries and efficient multiobjective optimization algorithms. Here we provide the tmQMg-L library, containing 30k diverse and synthesizable ligands with robustly assigned charges and metal coordination modes. tmQMg-L enabled the generation of 1.37 million palladium TMCs, which were used to develop and benchmark the Pareto-Lighthouse multiobjective genetic algorithm (PL-MOGA).

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Directional multiobjective optimization of metal complexes at the billion-system scale - Nature Computational Science

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Directional multiobjective optimization of metal complexes at the billion-system scale - Nature Computational Science

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