datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
cyp-challenge-train-test
CYP Challenge Train/Test Dataset
A high-quality experimental dataset for predicting inhibition of the major drug-metabolizing Cytochrome P450 enzymes (CYP1A2, CYP2C9, CYP2D6, CYP3A4), released as part of the OpenADMET CYP Inhibition Blind Challenge.
Blog post: Announcing OpenADMET’s CYP inhibition blind challenge
Challenge Space: OpenADMET CYP Inhibition Blind Challenge
Challenge period: August 17, 2026 - November 3, 2026
Produced by: OpenADMET
CHANGELOG
Updated… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/cyp-challenge-train-test.openadmet-expansionrx-challenge-data
OpenADMET-ExpansionRx Challenge FULL dataset
This is the full dataset used in the OpenADMET-ExpansionRx blind challenge, which finalized in January 19th, 2026.
Originally split in a train and blinded test set, we now release the full dataset, which contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases.
While optimising candidate molecules for their preclinical programs Expansion collected… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data.pxr-challenge-train-test
PXR Challenge Train/Test Dataset
A high-quality experimental dataset for predicting human Pregnane-X Receptor (PXR) induction, comprising over 11,000 compounds screened using a high-fidelity in-house assay. This is the largest publicly available PXR activity dataset, released as part of the OpenADMET PXR Induction Blind Challenge.
Blog post: Announcing the Next OpenADMET Blind Challenge: Predicting PXR Induction
Challenge Space: openadmet/pxr-challenge
Challenge period: April 1… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/pxr-challenge-train-test.openadmet-expansionrx-challenge-train-data
OpenADMET-ExpansionRx Challenge training dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision to… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-train-data.openadmet-expansionrx-challenge-test-data-blinded
OpenADMET-ExpansionRx Challenge blinded test dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-test-data-blinded.Octant_CYP_inhibition_reactivity_blog_release
OpenADMET Octant CYP Inhibition & Reactivity
Data release from the OpenADMET consortium, generated by Octant Bio.
This dataset accompanies the blog post Building the OpenADMET Data Engine.
Source code, assay protocols, and raw TSV files are on GitHub.
Overview
Cytochrome P450 (CYP) enzymes drive the oxidative metabolism of most drugs and are a primary cause of drug-drug interactions (DDIs).
Despite their importance, public CYP datasets are sparse, noisy, and… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/Octant_CYP_inhibition_reactivity_blog_release.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.ExpansionRx_OpenADMET_KSOL
ExpansionRx-OpenADMET KSOL
KSOL dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict KSOL of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
7298
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_KSOL.ASAP_Polaris_OpenADMET_challenge
Raw datasets for the ASAP-Polaris-OpenADMET blind challenge.
This repo contains the datasets used in the ASAP-Polaris-OpenADMET challenge, comprising Potency, ADMET and crystallography data from ASAP Discovery's SARS-CoV-2 / MERS-CoV main protease inhibitor program.
More detail on the competition and its design can be found at the relevant preprint.
Data is assigned to a train or test split based on criteria laid out in the above preprint. For the tabular data (Potency and… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/ASAP_Polaris_OpenADMET_challenge.ExpansionRx_OpenADMET_MGMB
ExpansionRx-OpenADMET MGMB
MGMB dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MGMB of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
431
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_MGMB.ExpansionRx_OpenADMET_Caco-2_Permeability_Papp_AB
ExpansionRx-OpenADMET Caco-2 Permeability Papp A>B
Caco-2 Permeability Papp A>B dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict Caco-2 Permeability Papp A>B of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
3773
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1:… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_Caco-2_Permeability_Papp_AB.ExpansionRx_OpenADMET_Caco-2_Permeability_Efflux
ExpansionRx-OpenADMET Caco-2 Permeability Efflux
Caco-2 Permeability Efflux dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict Caco-2 Permeability Efflux of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
3777
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1:… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_Caco-2_Permeability_Efflux.ExpansionRx_OpenADMET_LogD
ExpansionRx-OpenADMET LogD
LogD dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict LogD of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
7309
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_LogD.ASAP_OpenADMET_MLM
ASAP-OpenADMET MLM
ASAP_OpenADMET_MLM dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MLM (mouse liver microsomal intrinsic clearance in uL/min/mg) of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
425
Recommended splittime
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_MLM.ASAP_OpenADMET_pIC50_MERS-CoV
ASAP-OpenADMET pIC50 MERS-CoV
ASAP_OpenADMET_pIC50_MERS-CoV dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict pIC50 of molecules against MERS-CoV.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1198
Recommended split
time
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP Discovery x OpenADMET… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_pIC50_MERS-CoV.ASAP_OpenADMET_LogD
ASAP-OpenADMET LogD
ASAP_OpenADMET_LogD dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict LogD (distribution coefficient) of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
478
Recommended split
time
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP Discovery x OpenADMET Antiviral Drug… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_LogD.ASAP_OpenADMET_HLM
ASAP-OpenADMET HLM
ASAP_OpenADMET_HLM dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict HLM (human liver microsomal intrinsic clearance in uL/min/mg) of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
407
Recommended splittime
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_HLM.ExpansionRx_OpenADMET_HLM_CLint
ExpansionRx-OpenADMET HLM CLint
HLM CLint dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict HLM CLint of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
4541
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_HLM_CLint.ASAP_OpenADMET_MDR1-MDCKII
ASAP-OpenADMET MDR1-MDCKII
ASAP_OpenADMET_MDR1-MDCKII dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MDR1-MDCKII permeability (in 10^-6 cm/s) of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
551
Recommended split
time
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP Discovery x… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_MDR1-MDCKII.ExpansionRx_OpenADMET_MBPB
ExpansionRx-OpenADMET MBPB
MBPB dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MBPB of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1426
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_MBPB.ExpansionRx_OpenADMET_MPPB
ExpansionRx-OpenADMET MPPB
MPPB dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MPPB of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1756
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_MPPB.ASAP_OpenADMET_KSOL
ASAP-OpenADMET KSOL
ASAP_OpenADMET_KSOL dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict KSOL (kinetic solubility in uM) of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
477
Recommended split
time
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP Discovery x OpenADMET Antiviral Drug… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_KSOL.ExpansionRx_OpenADMET_MLM_CLint
ExpansionRx-OpenADMET MLM CLint
MLM CLint dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through
scikit-fingerprints library.
The task is to predict MLM CLint of molecules.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
5692
Recommended split
time
Recommended metric
MAE
References
[1]
OpenADMET team
"Announcement 1: ExpansionRx-OpenADMET Blind Challenge"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ExpansionRx_OpenADMET_MLM_CLint.ASAP_OpenADMET_pIC50_SARS-CoV-2
ASAP-OpenADMET pIC50 SARS-CoV-2
ASAP_OpenADMET_pIC50_SARS-CoV-2 dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through
scikit-fingerprints library.
The task is to predict pIC50 of molecules against SARS-CoV-2.
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1105
Recommended split
time
Recommended metric
MAE
References
[1]
ASAP Discovery
"ASAP Discovery x… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/ASAP_OpenADMET_pIC50_SARS-CoV-2.openadmet-expansionrx-challenge-teaser
OpenADMET-ExpansionRx Challenge TEASER dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision to… See the full description on the dataset page: https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-teaser.openadmet-expansionrx-challenge-test-data-blinded
OpenADMET-ExpansionRx Challenge blinded test dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision… See the full description on the dataset page: https://huggingface.co/datasets/GoodMorningHide/openadmet-expansionrx-challenge-test-data-blinded.openadmet-expansionrx-challenge-data
OpenADMET-ExpansionRx Challenge FULL dataset
This is the full dataset used in the OpenADMET-ExpansionRx blind challenge, which finalized in January 19th, 2026.
Originally split in a train and blinded test set, we now release the full dataset, which contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases.
While optimising candidate molecules for their preclinical programs Expansion collected a… See the full description on the dataset page: https://huggingface.co/datasets/TiAW/openadmet-expansionrx-challenge-data.openadmet-expansionrx-challenge-train-data
OpenADMET-ExpansionRx Challenge training dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision to… See the full description on the dataset page: https://huggingface.co/datasets/GoodMorningHide/openadmet-expansionrx-challenge-train-data.openadmet-expansionrx-challenge-train-data
OpenADMET-ExpansionRx Challenge training dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision… See the full description on the dataset page: https://huggingface.co/datasets/andresl3/openadmet-expansionrx-challenge-train-data.openadmet-expansionrx-challenge-test-data-blinded
OpenADMET-ExpansionRx Challenge blinded test dataset
This dataset contains real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. While optimising candidate molecules for their preclinical programs Expansion collected a variety of ADMET data for off-targets and properties of interest in the traditional game of “whack-a-mole” familiar to all drug hunters. Now, they’ve made the bold and generous decision… See the full description on the dataset page: https://huggingface.co/datasets/kongdexuan/openadmet-expansionrx-challenge-test-data-blinded.