datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
iris
Iris Species Dataset
The Iris dataset was used in R.A. Fisher's classic 1936 paper, The Use of Multiple Measurements in Taxonomic Problems, and can also be found on the UCI Machine Learning Repository.
It includes three iris species with 50 samples each as well as some properties about each flower. One flower species is linearly separable from the other two, but the other two are not linearly separable from each other.
The dataset is taken from UCI Machine Learning Repository's… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/iris.churn-predictionCustomer churn prediction dataset of a fictional telecommunication company made by IBM Sample Datasets.
Context
Predict behavior to retain customers. You can analyze all relevant customer data and develop focused customer retention programs.
Content
Each row represents a customer, each column contains customer’s attributes described on the column metadata.
The data set includes information about:
Customers who left within the last month: the column is called Churn
Services that each customer… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/churn-prediction.adult-census-income
Adult Census Income Dataset
The following was retrieved from UCI machine learning repository.
This data was extracted from the 1994 Census bureau database by Ronny Kohavi and Barry Becker (Data Mining and Visualization, Silicon Graphics). A set of reasonably clean records was extracted using the following conditions: ((AAGE>16) && (AGI>100) && (AFNLWGT>1) && (HRSWK>0)). The prediction task is to determine whether a person makes over $50K a year.
Description of fnlwgt (final weight)… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/adult-census-income.SWE-bench-Science
SWE-bench Science
SWE-bench Science evaluates coding agents on software-engineering tasks drawn from scientific-computing repositories. The release contains 119 tasks across 20 scientific domains, with isolated environments and separate programmatic verifiers.
GitHub release repository: OpenMOSS/SWE-bench-Science
Runtime images: Docker Hub, pinned by immutable linux/amd64 digests
Evaluation framework: Pier, compatible with Harbor task format
Dataset Summary… See the full description on the dataset page: https://huggingface.co/datasets/OpenMOSS-Team/SWE-bench-Science.Aneumo
Aneumo Datasets
AneumoDataset is a comprehensive multi-modal dataset containing 3D anatomical structures and simulated hemodynamic parameters for cerebral aneurysms, supporting both computational modeling and AI-based analysis.
SciCode-Domain-Code
DATA1: Domain-Specific Code Dataset
Dataset Overview
DATA1 is a large-scale domain-specific code dataset focusing on code samples from interdisciplinary fields such as biology, chemistry, materials science, and related areas. The dataset is collected and organized from GitHub repositories, covering 178 different domain topics with over 1.1 billion lines of code.
Dataset Statistics
Total Datasets: 178 CSV files
Total Data Size: ~115 GB
Total Lines of Code: Over… See the full description on the dataset page: https://huggingface.co/datasets/SciCodePile/SciCode-Domain-Code.MoleculeNet_PCBA
MoleculeNet PCBA
PCBA (PubChem BioAssay) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict biological activity against 128 bioassays, generated by high-throughput screening (HTS). All tasks are binary active/non-active.
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… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_PCBA.MoleculeNet_BACE
MoleculeNet BACE
BACE dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict binding results for a set of inhibitors of humanβ-secretase 1 (BACE-1).
Characteristic
Description
Tasks
1
Task type
classification
Total samples
1513
Recommended split
scaffold
Recommended metricAUROC
References
[1]
Govindan Subramanian et al.
"Computational Modeling of β-Secretase 1 (BACE-1)… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BACE.scidocs-qrels
Dataset Card for BEIR Benchmark
Dataset Summary
BEIR is a heterogeneous benchmark that has been built from 18 diverse datasets representing 9 information retrieval tasks:
Fact-checking: FEVER, Climate-FEVER, SciFact
Question-Answering: NQ, HotpotQA, FiQA-2018
Bio-Medical IR: TREC-COVID, BioASQ, NFCorpus
News Retrieval: TREC-NEWS, Robust04
Argument Retrieval: Touche-2020, ArguAna
Duplicate Question Retrieval: Quora, CqaDupstack
Citation-Prediction: SCIDOCS
Tweet… See the full description on the dataset page: https://huggingface.co/datasets/BeIR/scidocs-qrels.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.LRGB_Peptides-func
LRGB Peptides-func
Peptides-func (Peptides functional) dataset, part of Long Range Graph Benchmark (LRGB) [1]. It is intended to be used through
scikit-fingerprints library.
The task is to predict functional properties of peptides.
Characteristic
Description
Tasks
10
Task type
classification
Total samples
15535
Recommended split
stratified random
Recommended metric
AUPRC
References
[1]
Dwivedi, Vijay Prakash, et al.
"Long Range Graph Benchmark"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/LRGB_Peptides-func.MoleculeNet_ESOL
MoleculeNet ESOL
ESOL (Estimated SOLubility) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L).
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1128
Recommended split
scaffold
Recommended metric
RMSE
References
[1]
John S. Delaney
"ESOL: Estimating… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ESOL.MoleculeNet_BBBP
MoleculeNet BBBP
BBBP (Blood-Brain Barrier Penetration) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict blood-brain barrier penetration (barrier permeability) of small drug-like molecules.
Characteristic
Description
Tasks
1
Task type
classification
Total samples
2039
Recommended split
scaffold
Recommended metric
AUROC
References
[1]
Ines Filipa Martins et al.
"A… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BBBP.MoleculeNet_ClinTox
MoleculeNet ClinTox
Load and return the ClinTox dataset, part of MoleculeNet [1] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict drug approval viability, by predicting clinical trial toxicity and final FDA approval status. Both tasks are binary.
Characteristic
Description
Tasks
2
Task type
multitask classification
Total samples
1477
Recommended split
scaffold
Recommended metric
AUROC
References
[1]… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ClinTox.MoleculeNet_SIDER
MoleculeNet SIDER
Load and return the SIDER (Side Effect Resource) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict adverse drug reactions (ADRs) as drug side effects to 27 system organ classes in MedDRA classification. All tasks are binary.
Characteristic
Description
Tasks
12
Task type
multitask classification
Total samples
7831
Recommended split
scaffold
Recommended metric… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_SIDER.MoleculeNet_MUV
MoleculeNet MUV
Load and return the MUV (Maximum Unbiased Validation) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict 17 targets designed for validation of virtual screening techniques, based on PubChem BioAssays. 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.… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_MUV.MoleculeNet_Lipophilicity
MoleculeNet Lipophilicity
Lipophilicity dataset, part of MoleculeNet [1] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict octanol/water distribution coefficient (logD) at pH 7.4. Targets are already log transformed, and are a unitless ratio.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
4200
Recommended split
scaffold
Recommended metric
RMSE
References
[1]
Wu, Zhenqin, et al.… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_Lipophilicity.MoleculeNet_HIV
MoleculeNet HIV
HIV dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict ability of molecules to inhibit HIV replication.
Characteristic
Description
Tasks
1
Task type
classification
Total samples
41127
Recommended split
scaffold
Recommended metric
AUROCWarning: in newer RDKit vesions, 7 molecules from the original dataset are not read correctly due to disallowed
hypervalent states of… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_HIV.MoleculeNet_ToxCast
MoleculeNet ToxCast
ToxCast dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict 617 toxicity targets from a large library of compounds based on in vitro high-throughput screening. 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… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ToxCast.MoleculeNet_FreeSolv
MoleculeNet FreeSolv
FreeSolv (Free Solvation Database) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict hydration free energy of small molecules in water. Targets are in kcal/mol.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
642
Recommended split
scaffold
Recommended metric
RMSE
References
[1]
Mobley, D.L., Guthrie, J.P.
"FreeSolv: a… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_FreeSolv.LRGB_Peptides-struct
LRGB Peptides-struct
Peptides-struct (Peptides structural) dataset, part of Long Range Graph Benchmark (LRGB) [1]. It is intended to be used through
scikit-fingerprints library.
The task is to predict structural properties of peptides. Note that this is raw data, whereas the original paper [1] specifies
that targets should be standardized (mean 0, standard deviation 1) before training and evaluation. scikit-fingerprints does this by
default in the loader function, otherwise this… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/LRGB_Peptides-struct.breast-cancer-wisconsin
Breast Cancer Wisconsin Diagnostic Dataset
Following description was retrieved from breast cancer dataset on UCI machine learning repository.
Features are computed from a digitized image of a fine needle aspirate (FNA) of a breast mass. They describe characteristics of the cell nuclei present in the image. A few of the images can be found at here.
Separating plane described above was obtained using Multisurface Method-Tree (MSM-T), a classification method which uses linear… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/breast-cancer-wisconsin.auto-mpg
Auto Miles per Gallon (MPG) Dataset
Following description was taken from UCI machine learning repository.
Source: This dataset was taken from the StatLib library which is maintained at Carnegie Mellon University. The dataset was used in the 1983 American Statistical Association Exposition.
Data Set Information:
This dataset is a slightly modified version of the dataset provided in the StatLib library. In line with the use by Ross Quinlan (1993) in predicting the attribute… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/auto-mpg.ScienceQAThis is the ScientificQA dataset by Saikh et al (2022).
@article{10.1007/s00799-022-00329-y,
author = {Saikh, Tanik and Ghosal, Tirthankar and Mittal, Amish and Ekbal, Asif and Bhattacharyya, Pushpak},
title = {ScienceQA: A Novel Resource for Question Answering on Scholarly Articles},
year = {2022},
journal = {Int. J. Digit. Libr.},
month = {sep}
}
Sci-Fi-Books-gutenberg
Gutenberg Sci-Fi Book Dataset
This dataset contains information about science fiction books. It’s designed for training AI models, research, or any other purpose related to natural language processing.
Data Format
The dataset is provided in CSV format. Each record represents a book and includes the following fields:
ID: A unique identifier for the book.
Title: The title of the book.
Author: The author(s) of the book.
Text: The text content of the book (e.g., summary… See the full description on the dataset page: https://huggingface.co/datasets/stevez80/Sci-Fi-Books-gutenberg.generalization-science-dataSciCode-Domain-Code
DATA1: Domain-Specific Code Dataset
Dataset Overview
DATA1 is a large-scale domain-specific code dataset focusing on code samples from interdisciplinary fields such as biology, chemistry, materials science, and related areas. The dataset is collected and organized from GitHub repositories, covering 178 different domain topics with over 1.1 billion lines of code.
Dataset Statistics
Total Datasets: 178 CSV files
Total Data Size: ~115 GB
Total Lines of Code: Over… See the full description on the dataset page: https://huggingface.co/datasets/liuhangbiao/SciCode-Domain-Code.ExpansionRx_OpenADMET_RLM_CLint
ExpansionRx-OpenADMET RLM CLint
RLM CLint (rat liver microsomal intrinsic clearance) dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict the rat liver microsomal intrinsic clearance (RLM CLint) of molecules.
Note that this dataset was not part of the original challenge. It was provided by the organizers afterward as an additional endpoint.
Characteristic
Description
Tasks
1… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_RLM_CLint.imdbThis is the sentiment analysis dataset based on IMDB reviews initially released by Stanford University.
This is a dataset for binary sentiment classification containing substantially more data than previous benchmark datasets.
We provide a set of 25,000 highly polar movie reviews for training, and 25,000 for testing. There is additional unlabeled data for use as well.
Raw text and already processed bag of words formats are provided. See the README file contained in the release for more… See the full description on the dataset page: https://huggingface.co/datasets/scikit-learn/imdb.science_materials