Quantum Chemistry · Delta-Learning
SQMolecular95k
The 95k scale-up of SQMolecular: 94,376 geometries of exact FCI correlation energies, each paired in-file with its MP2 baseline. A harder cross-scaffold transfer benchmark that tests whether the quantum representation carries to unseen chemistry, not just unseen conformers.
Load it
from datasets import load_dataset
ds = load_dataset("SiriusQuantum/SQMolecular95k")