{ "READY": true, "name": "ESOL", "task": "regression", "cat_idx": [], "num_samples": 1128, "num_features": 1563, "description": "Water solubility data for common organic small molecules. Target: normalized log solubility (measured log solubility in mols per litre, z-scored with the training-split mean and SD, stored as target_mean / target_std). Features: Morgan fingerprints (radius=2). Split: balanced scaffold split 70/15/15 (chemprop scaffold_balanced, seed 42: scaffold sets larger than half the validation or test size are placed first, the remaining sets follow in random order, filling train, then validation, then test).", "source": "MoleculeNet (https://moleculenet.org) \u2014 loaded via DeepChem.", "label": "Drug Discovery", "sub_labels": [ "Physical Chemistry", "Fingerprint" ] }