ZINC

Dataset Card for ZINC Dataset Summary The ZINC dataset is a "curated collection of commercially available chemical compounds prepared especially for virtual screening" (Wikipedia). Supported Tasks and Leaderboards ZINC should be used for molecular property prediction (aiming to predict the constrained solubility of the molecules), a graph regression task. The score used is the MAE. The associated leaderboard is here: Papers with code leaderboard.… See the full description on the dataset page: https://huggingface.co/datasets/graphs-datasets/ZINC.