Mar 29, 2024 · The discovery of transition metal complexes (TMCs) with optimal properties requires large ligand libraries and efficient multiobjective optimization algorithms.
Mar 29, 2024 · In this work, we provide the open tmQMg-L dataset including 30K TMC ligands, which combines large chemical diversity with synthesizability.
Mar 29, 2024 · The discovery of transition metal complexes (TMCs) with optimal properties requires large ligand libraries and efficient multiobjective optimization algorithms.
Directional multiobjective optimization of metal complexes at the ... - OUCI
ouci.dntb.gov.ua › works
Directional multiobjective optimization of metal complexes at the billion-system scale. https://doi.org/10.1038/s43588-024-00616-5.
PL-MOGA is a multiobjective genetic algorithm for the de novo design of transition metal complexes. It makes use of multiobjective selection functions and ...
Apr 7, 2024 · The study introduces a novel strategy for navigating the vast chemical spaces within which these valuable complexes exist.
Aug 13, 2024 · Directional multiobjective optimization of metal complexes at the billion-system scale. From nature.com · 5:45 PM · Aug 13, 2024.
Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm. H Kneiding, A Nova, D Balcells.
Mar 29, 2024 · Any future updates will be listed below. Directional multiobjective optimization of metal complexes at the billion-system scale. Crossref DOI ...
Apr 26, 2024 · This dataset supports the generation of 1.37 million TMCs, utilizing a square planar palladium(II) scaffold combined with 50 diverse ligands.