Talk #D2.12

22.05.2024, 18:00 – 18:30





Transferability in machine-learned density functionals

Stefan Vuckovic, Heng Zhao, Elias Polak



The development of density functional approximations stands at a crossroads: while machine-learned functionals show potential to surpass their human-designed counterparts, their transferability to unseen chemistry lags behind. I will address several aspects of transferability of density functionals, focusing on how to define it [1] and how to solve the transferability issues in machine-learned functionals [2].


  1. H. Zhao, T. Gould, S. Vuckovic, Phys. Chem. Chem. Phys. 2024, (accepted), 10.1039/D4CP00878B.
  2. S. Vuckovic, T. Gould, B. Chang, S. Dale, ChemRXiv 2024, 10.26434/chemrxiv-2023-5075x-v2.





Stefan Vuckovic

 Stefan Vuckovic


  •   Department of Chemistry, University of Fribourg, Fribourg, Switzerland