datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
MoleculeNet_Tox21
MoleculeNet Tox21
Tox21 dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict 12 toxicity targets, including nuclear receptors and stress response pathways. All tasks are binary.
Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
Characteristic
Description
Tasks
12
Task type
multitask… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_Tox21.nr_aromatase_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/nr_aromatase_tox21.nr_ahr_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/nr_ahr_tox21.sr_atad5_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/sr_atad5_tox21.sr_p53_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/sr_p53_tox21.nr_er_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/nr_er_tox21.nr_ar_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/nr_ar_tox21.sr_hse_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/sr_hse_tox21.tox21_srp53
Dataset Card for tox21_srp53
Dataset Summary
tox21_srp53 is a dataset included in MoleculeNet. It is the p53 stress-response pathway activation (SR-p53) task from Tox21.
Dataset Structure
Data Fields
Each split contains
smiles: the SMILES representation of a molecule
selfies: the SELFIES representation of a molecule
target: clinical trial toxicity (or absence of toxicity)
Data Splits
The dataset is split into an 80/10/10… See the full description on the dataset page: https://huggingface.co/datasets/zpn/tox21_srp53.tox21MoleculeNet_Tox21
Mirrored by Aurigene AI
Discovery stage: Lead optimization
Nuclear-receptor and stress-response toxicity assays from the Tox21 challenge. Multi-task classification.
Rows: 7,831 (tox21.csv 7,831)
Pairs with Aurigene-AI/ChemBERTa-77M-MTR from our model catalogue.
Upstream: scikit-fingerprints/MoleculeNet_Tox21 - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs.
Explore the rest of the… See the full description on the dataset page: https://huggingface.co/datasets/Aurigene-AI/MoleculeNet_Tox21.nr_ar_tox21-multimodalnr_ppar_gamma_tox21-multimodalnr_aromatase_tox21-multimodalToxicity-Prediction-Task-Tox21TOX21tox21sr_mmp_tox21
Dataset Details
Dataset Description
Tox21 is a data challenge which contains qualitative toxicity measurements
for 7,831 compounds on 12 different targets, such as nuclear receptors and stress
response pathways.
Curated by:
License: CC BY 4.0
Dataset Sources
corresponding publication
data source
assay name
Citation
BibTeX:
@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/sr_mmp_tox21.tox21-nr-ar-quantum
Tox21-NR-AR — Quantum-Augmented Dataset
A quantum-augmented version of the Tox21 NR-AR (nuclear receptor — androgen receptor) toxicity-prediction dataset. Each compound carries the standard SMILES and binary toxicity label, plus a precomputed quantum kernel matrix, quantum-derived labels, 1-RDM Pauli expectations, and provenance metadata sufficient to reproduce every reported number.
Produced by ReLab (Sirius Quantum).
The dataset is shipped in QParquet v1.0 format, a… See the full description on the dataset page: https://huggingface.co/datasets/SiriusQuantum/tox21-nr-ar-quantum.tox21_SRp53
Dataset Summary
tox21_SRp53 is a dataset included in MoleculeNet. The "Toxicology in the 21st Century" (Tox21) initiative created a public database measuring toxicity of compounds, which has been used in the 2014 Tox21 Data Challenge. This dataset contains qualitative toxicity measurements for 8k compounds on 12 different targets, including nuclear receptors and stress response pathways.
Dataset Structure
Data Fields
Each split contains
smiles: the… See the full description on the dataset page: https://huggingface.co/datasets/SauravMaheshkar/tox21_SRp53.nr_ahr_tox21-multimodalTOX21-V-SMILES-2
Tox21-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BACE (Beta-secretase 1) related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES… See the full description on the dataset page: https://huggingface.co/datasets/molvision/TOX21-V-SMILES-2.TOX21-V-SMILES-4
Tox21-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BACE (Beta-secretase 1) related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES… See the full description on the dataset page: https://huggingface.co/datasets/molvision/TOX21-V-SMILES-4.Tox21_NRERTox21-V-SMILES-0
Tox21-V-SMILES Train Dataset
Dataset Description
This dataset contains molecular data with visual representations for Tox21 related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES
Dataset… See the full description on the dataset page: https://huggingface.co/datasets/molvision/Tox21-V-SMILES-0.Tox21_SRMMPtox21-ai-descriptionsTox21-V-SMILES_QA_to_Base64question,answer,image,image_base64
Tox21-V-Train
Tox21-V-SMILES Train Dataset
Dataset Description
This dataset contains molecular data with visual representations for Tox21 related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES
Dataset… See the full description on the dataset page: https://huggingface.co/datasets/molvision/Tox21-V-Train.Tox21_NRAhR