A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

• Published in: ChemRxiv
• Main Authors: Gensch, Tobias, dos Passos Gomes, Gabriel, Friederich, Pascal, Peters, Ellyn, Gaudin, Theophile, Pollice, Robert, Jorner, Kjell, Nigam, AkshatKumar, Lindner D'Addario, Michael, Sigman, Matthew S., Aspuru-Guzik, Alan
• Format: Paper
• Language: English
• Edition: 1
• Subjects: Artificial Intelligence; Catalysis; Chemistry; Chemoinformatics - Computational Chemistry; Computational Chemistry and Modeling; Homogeneous Catalysis; Ligand Design; Ligands (Organomet.); Machine Learning; Organocatalysis; Physical Organic Chemistry; Organophosphorus; Conformational Design; Database; Catalysis; Ligand Design; Machine Learning; Phosphines

The design of molecular catalysts typically involves reconciling multiple conflicting property requirements, largely relying on human intuition and local structural searches. However, the vast number of potential catalysts requires pruning of the candidate space by efficient property prediction with...