Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands

Chenru Duan, Adriana J. Ladera, Julian C. -L. Liu +3

Accurate virtual high-throughput screening (VHTS) of transition metal complexes (TMCs) remains challenging due to the possibility of high multi-reference (MR) character that compli…