Datasets:
File size: 666 Bytes
9dec38f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 | {
"READY": true,
"name": "QM9_gap",
"task": "regression",
"cat_idx": [],
"num_samples": 131970,
"num_features": 841,
"description": "Geometric, energetic, electronic and thermodynamic properties of DFT-modelled small molecules. Task: predict 'gap' using Coulomb matrix features. Target: z-scored with the training-split mean and SD (stored as target_mean / target_std), following DeepChem's default target normalization for this loader. Split: random 70/15/15 (seed 42).",
"source": "MoleculeNet (https://moleculenet.org) \u2014 loaded via DeepChem.",
"label": "Drug Discovery",
"sub_labels": [
"Quantum Mechanics",
"Coulomb Matrix"
]
} |