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Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.

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01scikit-fingerprints /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.texttabular-classification1K<n<10K0 likes1.3k downloads2y agoHugging Face02scikit-fingerprints /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.tabulartabular-classification100K<n<1M0 likes1.3k downloads2y agoHugging Face03scikit-fingerprints /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.tabulartabular-classification10K<n<100K0 likes1.2k downloads7mo agoHugging Face04scikit-fingerprints /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.tabulartabular-classification1K<n<10K1 likes1.2k downloads2y agoHugging Face05scikit-fingerprints /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.texttabular-regression1K<n<10K3 likes1.1k downloads2y agoHugging Face06scikit-fingerprints /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.texttabular-classification1K<n<10K0 likes1.1k downloads2y agoHugging Face07scikit-fingerprints /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.tabulartabular-classification1K<n<10K0 likes1k downloads2y agoHugging Face08scikit-fingerprints /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.tabulartabular-classification1K<n<10K0 likes993 downloads2y agoHugging Face09scikit-fingerprints /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.texttabular-regression1K<n<10K0 likes986 downloads2y agoHugging Face10scikit-fingerprints /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.tabulartabular-classification10K<n<100K0 likes975 downloads2y agoHugging Face11scikit-fingerprints /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.tabulartabular-classification1K<n<10K0 likes965 downloads2y agoHugging Face12scikit-fingerprints /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.texttabular-classification10K<n<100K0 likes961 downloads2y agoHugging Face13scikit-fingerprints /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.texttabular-regressionn<1K0 likes957 downloads2y agoHugging Face14scikit-fingerprints /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.tabulartabular-classification10K<n<100K0 likes902 downloads7mo agoHugging Face15cnut1648 /LLM-fingerprinted-adaptertabularn<1K0 likes839 downloads3y agoHugging Face16danny2507 /video-fingerprinting-tvsumvideon<1K0 likes824 downloads22d agoHugging Face17scikit-fingerprints /litmuszero-shot-classification100K<n<1M0 likes807 downloads8mo agoHugging Face18cnut1648 /LLM-fingerprinted-SFTtabularn<1K0 likes635 downloads3y agoHugging Face19cnut1648 /LLM-fingerprintedtabularn<1K0 likes576 downloads3y agoHugging Face20scikit-fingerprints /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.texttabular-regressionn<1K0 likes409 downloads6mo agoHugging Face21UniDataPro /forensic-fingerprint-dataset Fingerprint Database Dataset comprises 6,000+ fingerprint images from 100 individuals, with samples covering both hands and all ten fingers per person. It is designed for fingerprint identification, recognition systems, and forensic investigations, offering a robust resource for biometric data analysis, criminal investigations, and automated fingerprint matching. By leveraging this dataset, researchers and law enforcement agencies can enhance fingerprint recognition algorithms… See the full description on the dataset page: https://huggingface.co/datasets/UniDataPro/forensic-fingerprint-dataset.imageimage-classificationn<1K3 likes366 downloads1mo agoHugging Face22scikit-fingerprints /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.texttabular-regression1K<n<10K0 likes347 downloads6mo agoHugging Face23cnut1648 /fingerprint-outputstabularn<1K0 likes296 downloads3y agoHugging Face24scikit-fingerprints /MolPILE MolPILE dataset ArXiv preprint: "MolPILE - large-scale, diverse dataset for molecular representation learning" J. Adamczyk, J. Poziemski, F. Job, M. Król, M. Makowski GitHub repository: https://github.com/scikit-fingerprints/MolPILE_dataset Description MolPILE is a large-scale molecular dataset designed for pretraining and evaluating machine learning models in cheminformatics. It is compiled from several major chemical databases: UniChem, PubChem, Mcule, ChemSpace… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MolPILE.text100M<n<1B2 likes278 downloads6mo agoHugging Face25scikit-fingerprints /TDC_herg_central_at_10umtest n<1K0 likes276 downloads2y agoHugging Face26scikit-fingerprints /TDC_pampa_ncats TDC PAMPA NCATS PAMPA NCATS dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. NCATS subset of PAMPA dataset. PAMPA (parallel artificial membrane permeability assay) is an assay to evaluate drug permeability across the cellular membrane. The task models only the passive membrane diffusion. This is “NCATS” subset of the dataset created at National Center for Advancing Translational Sciences (NCATS). This dataset is a part of… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_pampa_ncats.texttabular-classification1K<n<10K0 likes256 downloads1y agoHugging Face27scikit-fingerprints /TDC_herg_central_at_1umn<1K0 likes246 downloads2y agoHugging Face28scikit-fingerprints /TDC_caco2_wang TDC Caco-2 Wang Caco-2 Wang dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict the rate at which drug passes through Caco-2 cells that serve as in vitro simulation of human intestinal tissue. This dataset is a part of "absorption" subset of ADME tasks. Characteristic Description Tasks 1 Task type regression Total samples 910 Recommended splitscaffold Recommended metric MAE… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_caco2_wang.texttabular-classificationn<1K0 likes245 downloads1y agoHugging Face29scikit-fingerprints /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.texttabular-regressionn<1K0 likes241 downloads6mo agoHugging Face30scikit-fingerprints /TDC_solubility_aqsoldb TDC Solubility AqSolDB Solubility AqSolDB dataset dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. he task is to predict the aqeuous solubility - a measure drug's ability to dissolve in water. Poor water solubility could lead to slow drug absorptions, inadequate bioavailablity and even induce toxicity. This dataset is a part of "absorption" subset of ADME tasks. Characteristic Description Tasks 1 Task type… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_solubility_aqsoldb.texttabular-classification1K<n<10K0 likes240 downloads1y agoHugging Face

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