most citedAccurate GW frontier orbital energies of 134 kilo molecules

23 citations

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1 paper

physics.chem-ph2023★ 23 cited

Accurate GW frontier orbital energies of 134 kilo molecules

Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña +2

The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as…