Molecular Chemistry
QM7b Quantum Relabeled
Quantum-relabeled subset of QM7b (7,211-molecule benchmark): 400 seven-heavy-atom molecules (300 train / 100 test) with a precomputed 7-qubit Heisenberg quantum-kernel matrix, quantum-native labels, and 1-RDM observables. Drop-in for scikit-learn precomputed-kernel pipelines, no quantum hardware required.
Load it
from datasets import load_dataset
ds = load_dataset("SiriusQuantum/qm7b-quantum-relabeled")