Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

• Jon Paul Janet,
• Sahasrajit Ramesh,
• Chenru Duan,
• Heather J. Kulik

Affiliations

Jon Paul Janet

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Sahasrajit Ramesh

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Chenru Duan

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Heather J. Kulik

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States