scikit-fingerprints/

MolPILE

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

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.