--- dataset_info: config_name: raw_data features: - name: SMILES dtype: string - name: split dtype: string - name: dataset dtype: string - name: __index_level_0__ dtype: int64 splits: - name: train num_bytes: 127171194 num_examples: 1930035 - name: val num_bytes: 221548 num_examples: 3387 - name: test num_bytes: 226468 num_examples: 3540 download_size: 45145194 dataset_size: 127619210 configs: - config_name: raw_data data_files: - split: train path: raw_data/train-* - split: val path: raw_data/val-* - split: test path: raw_data/test-* --- ## Dataset Details ### 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. - **Curated by:** - **License:** CC BY 4.0 ### Dataset Sources - [Article about original dataset](https://arxiv.org/abs/1811.12823) - [Link to publication of associated dataset - zinc](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00559) - [Github repository concerning the dataset](https://github.com/molecularsets/moses) ## Citation **BibTeX:** ```bibtex @article{10.3389/fphar.2020.565644, title={{M}olecular {S}ets ({MOSES}): {A} {B}enchmarking {P}latform for {M}olecular {G}eneration {M}odels}, author={Polykovskiy, Daniil and Zhebrak, Alexander and Sanchez-Lengeling, Benjamin and Golovanov, Sergey and Tatanov, Oktai and Belyaev, Stanislav and Kurbanov, Rauf and Artamonov, Aleksey and Aladinskiy, Vladimir and Veselov, Mark and Kadurin, Artur and Johansson, Simon and Chen, Hongming and Nikolenko, Sergey and Aspuru-Guzik, Alan and Zhavoronkov, Alex}, journal={Frontiers in Pharmacology}, year={2020} } ```