1 citations · 2 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 1 cited
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta +2
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first pr…
physics.chem-ph2021★ 1 cited
Selected Machine Learning of HOMO-LUMO gaps with Improved Data-Efficiency
Bernard Mazouin, Alexandre Alain Schöpfer, O. Anatole von Lilienfeld
Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing tr…