25 citations · 52 across the 12 of their papers we have counts for
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physics.chem-ph2021★ 25 cited
Impact of the characteristics of quantum chemical databases on machine learning predictions of tautomerization energies
Luis Itza Vazquez-Salazar, Eric Boittier, Oliver T. Unke +1
An essential aspect for adequate predictions of chemical properties by machine learning models is the database used for training them. However, studies that analyze how the content…
physics.chem-ph2021★ 2 cited
MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies
Silvan Käser, Eric Boittier, Meenu Upadhyay +1
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is compu…