scikit-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.… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_PCBA.