ChemistryAtlas Dataset
PCQM4Mv2
Quantum chemistryHOMO-LUMO gapOGBlarge scale
Large quantum property benchmark for predicting DFT HOMO-LUMO gaps from molecular graphs.
- large-scale graph ML
- quantum property prediction
Category: Quantum chemistry.
Citation: Hu et al., NeurIPS Datasets and Benchmarks 2021.