Datasets:
File size: 825 Bytes
a05935f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 | {
"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"
]
} |