Molecular Chemistry
QM9 Quantum Relabeled
Quantum-relabeled subset of QM9, the canonical 133,885-molecule small-molecule quantum-chemistry benchmark: 400 nine-heavy-atom molecules (300 train / 100 test) re-labeled with quantum-native targets alongside the original seventeen quantum-mechanical properties.
Load it
from datasets import load_dataset
ds = load_dataset("SiriusQuantum/qm9-quantum-relabeled")