datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
moleculessmiles-molecules-chembl
ChEMBL Molecule Generation Dataset
Dataset Description
ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
Task Description
For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties measured by some oracles.… See the full description on the dataset page: https://huggingface.co/datasets/antoinebcx/smiles-molecules-chembl.smiles-molecules-moses
MOSES Molecule Generation Dataset
Dataset Description
Molecular Sets (MOSES) is a benchmark platform for distribution learning based molecule generation. Within this benchmark, MOSES provides a cleaned dataset of molecules that are ideal of optimization. It is processed from the ZINC Clean Leads dataset.
Task Description
For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties… See the full description on the dataset page: https://huggingface.co/datasets/antoinebcx/smiles-molecules-moses.