Datasets:
| { | |
| "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" | |
| ] | |
| } |