A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery

no code implementations • 21 Jul 2022 • Chenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik

With electron density fitting and transfer learning, we build a DFA recommender that selects the DFA with the lowest expected error with respect to gold standard but cost-prohibitive coupled cluster theory in a system-specific manner.

Transfer Learning