Genetic Optimization of Homogeneous Catalysts

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