nico8771/qm9_clean

nico8771/qm9_clean — cleaned QM9 Each row is saved as a neutrally charged molecule using canonical SMILES plus the EDM-six DFT targets. Source: torch_molecule QM9 (HuggingFace mirror). Code: https://github.com/Nico-Conti/flow-matching-molecules (dataset/). Schema column type description smiles string canonical, kekulizable, single-fragment SMILES (post-sanitize) y list[float] DFT targets, columns = mu, alpha, homo, lumo, gap, cv… See the full description on the dataset page: https://huggingface.co/datasets/nico8771/qm9_clean.