CoolFace
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fingerprint

scikit-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 Facescikit-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 Facescikit-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 Facescikit-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 Facescikit-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 Facescikit-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 Face