Stacked Ensemble Machine Learning for Range-Separation Parameters

1 code implementation • The Journal of Physical Chemistry Letters 2021 • Cheng-Wei Ju, Ethan J. French, Nadav Geva, Alexander W. Kohn, and Zhou Lin

Density functional theory-based high-throughput materials and drug discovery has achieved tremendous success in recent decades, but its power on organic semiconducting molecules suffered catastrophically from the self-interaction error until the nonempirical but expensive optimally tuned range-separated hybrid (OT-RSH) functionals were developed.

Drug Discovery