datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
qm9
Dataset Card for "QM9"
QM9 dataset from Ruddigkeit et al., 2012;
Ramakrishnan et al., 2014.
Original data downloaded from: http://quantum-machine.org/datasets.
Additional annotations (QED, logP, SA score, NP score, bond and ring counts) added using rdkit library.
Quick start usage:
from datasets import load_dataset
ds = load_dataset("yairschiff/qm9")
# Random train/test splits as recommended by:
# https://moleculenet.org/datasets-1
test_size = 0.1
seed = 1… See the full description on the dataset page: https://huggingface.co/datasets/yairschiff/qm9.qm9
Dataset Details
Dataset Description
QM9 is a comprehensive dataset that provides geometric, energetic,
electronic and thermodynamic properties for a subset of GDB-17
database, comprising 134 thousand stable organic molecules with up
to 9 heavy atoms. All molecules are modeled using density
functional theory (B3LYP/6-31G(2df,p) based DFT).
Curated by:
License: CC0 1.0
Dataset Sources
original data source
parsed dataset in csv format
Citation… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/qm9.qm9-csvQM9
Dataset Card for "QM9"
More Information needed
QM9_ADiT
All-atom Diffusion Transformers - QM9 dataset
QM9 dataset from the paper "All-atom Diffusion Transformers: Unified generative modelling of molecules and materials", by Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram*, and Zachary W. Ulissi* from FAIR Chemistry at Meta (* Joint last author).
Original data source: https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.datasets.QM9.html (Adapted from MoleculeNet)… See the full description on the dataset page: https://huggingface.co/datasets/chaitjo/QM9_ADiT.qm9qm9
QM9 (characterized molecules)
This dataset contains the 130,831 characterized molecules in QM9. The release
has 133,885 molecules; the canonical 3,054 uncharacterized entries are listed
in uncharacterized.txt and excluded here.
Each row has three columns:
atoms: atomic numbers (list<uint8>)
coords: centered/PCA-aligned Cartesian coordinates (list<list<float16>>)
metadata: a typed nested struct with identifiers, atom symbols, bond
indices, bond orders, canonical SMILES… See the full description on the dataset page: https://huggingface.co/datasets/LMucko/qm9.Bioactivity_report_QM9
Bioactivity Report QM9 - Molecular Data Preprocessing and ML Pipeline
This data set provides a comprehensive set of quantum chemical properties for a relevant and consistent chemical space of small organic molecules.
The dataset consists of computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF, corresponding to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical… See the full description on the dataset page: https://huggingface.co/datasets/Desp-ML/Bioactivity_report_QM9.QM9qm9_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.QM9-DatasetQM9x
Cite this dataset Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. QM9x. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_d5ug96vla5xy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/QM9x.qm9
GEOM-QM9: Conformers (Mirrored)
Note: This is a mirrored and lightly sanitized version of the GEOM-QM9 dataset. It contains a single 3D conformation for the molecules originally defined in the QM9 dataset. Credit for the original molecule compilation belongs to Ramakrishnan et al., while credit for the conformational sampling belongs to Axelrod and Gómez-Bombarelli. This repository exists to guarantee availability and exact reproducibility for downstream machine learning projects.… See the full description on the dataset page: https://huggingface.co/datasets/raulsofia/qm9.qm9QM9-HOMOqm9-quantum-relabeled
QM9 — Quantum-Relabeled Dataset
A quantum-relabeled edition of QM9 (Ramakrishnan et al. 2014, arXiv:1406.7144 / Scientific Data 1) — the canonical small-molecule quantum-chemistry benchmark: 133,885 stable organic molecules built from H, C, N, O, F, with seventeen quantum-mechanical properties per molecule (HOMO, LUMO, gap, dipole moment, polarizability, internal energy at 0 K and 298 K, enthalpy, free energy, heat capacity, zero-point vibrational energy, spatial extent, …)… See the full description on the dataset page: https://huggingface.co/datasets/SiriusQuantum/qm9-quantum-relabeled.e3fp-mol-instructions-qm9
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling
For more information, please refer to our paper and GitHub repository.
Paper: arxiv, openreview
GitHub: 3D-MolT5
Authors: Qizhi Pei, Rui Yan, Kaiyuan Gao, Jinhua Zhu and Lijun Wu
qm9
Dataset Card for "QM9"
QM9 dataset from Ruddigkeit et al., 2012;
Ramakrishnan et al., 2014.
Original data downloaded from: http://quantum-machine.org/datasets.
Additional annotations (QED, logP, SA score, NP score, bond and ring counts) added using rdkit library.
Quick start usage:
from datasets import load_dataset
ds = load_dataset("yairschiff/qm9")
# Random train/test splits as recommended by:
# https://moleculenet.org/datasets-1
test_size = 0.1
seed = 1… See the full description on the dataset page: https://huggingface.co/datasets/zschai/qm9.qm9
QM9
Info
dataset com 130k moleculas de até 9 atomos com 15 propríedades calculadas por DFT e 5 por heuristica com rdkit
usado para testes de geração condicional baseada nas propriedades ou predição destas.
Foi retirado as informações de posição atomica (grafos) e mantido apenas smiles como informação estrutural
Colunas
index: indice numerico unico para cada entrada
A: constante rotacional
B: constante rotacional
C: constante rotacional
mu: momento de dipolo… See the full description on the dataset page: https://huggingface.co/datasets/raphavlas/qm9.PropMolFlow_QM9_CNOFH_2025
Cite this dataset Zeng, C., Jin, J., Karypis, G., Transtrum, M., Tadmor, E. B., Hennig, R. G., Roitberg, A., Martiniani, S., and Liu, M. PropMolFlow QM9 CNOFH 2025. ColabFit, 2025. https://doi.org/10.60732/1f7cae3c
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_6qqf55wad1mv_0
Visit the ColabFit Exchange to search additional datasets by… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/PropMolFlow_QM9_CNOFH_2025.Bioactivity_Final_Project_QM9
Bioactivity Report QM9 - Molecular Data Preprocessing and ML Pipeline
This data set provides a comprehensive set of quantum chemical properties for a relevant and consistent chemical space of small organic molecules.
The dataset consists of computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF, corresponding to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical… See the full description on the dataset page: https://huggingface.co/datasets/Desp-ML/Bioactivity_Final_Project_QM9.qm9_magicHessian_QM9
Cite this dataset Williams, N. J., Kabalan, L., Stojanovic, L., Zólyomi, V., and Pyzer-Knapp, E. O. Hessian QM9. ColabFit, 2025. https://doi.org/10.60732/e8c8e0eb
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_gk9tv5a9498z_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Hessian_QM9.JARVIS-QM9-DGL
Cite this dataset Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_tat5i46x3hkr_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS-QM9-DGL.gaps-qm9-1k
Dataset Card for "gaps-qm9-1k"
More Information needed
qm9
QM9 for the structure project
This dataset was cloned from https://huggingface.co/datasets/yairschiff/qm9 .
It contains additional properties computed via rdkit on top of the base QM9.
Info
QM9 dataset from Ruddigkeit et al., 2012;
Ramakrishnan et al., 2014.
Original data downloaded from: http://quantum-machine.org/datasets.
Additional annotations (QED, logP, SA score, NP score, bond and ring counts) added using rdkit library.
Quick start usage:
from… See the full description on the dataset page: https://huggingface.co/datasets/structure-epflai/qm9.JARVIS_QM9_STD_JCTC
Cite this dataset Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS QM9 STD JCTC. ColabFit, 2023. https://doi.org/10.60732/5935fa4d
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jz1q9juw7ycj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_QM9_STD_JCTC.qm9-rho-pbechemnlp-qm9-file-translationqm9