Datasets:
| { | |
| "sources": [ | |
| { | |
| "source": "ChEMBL", | |
| "train": 139761, | |
| "validation": 17102, | |
| "test": 18392, | |
| "total": 175255, | |
| "train_percent": 79.74722547145588, | |
| "validation_percent": 9.75835211548886, | |
| "test_percent": 10.494422413055263 | |
| }, | |
| { | |
| "source": "BindingDB", | |
| "train": 20803, | |
| "validation": 2908, | |
| "test": 2454, | |
| "total": 26165, | |
| "train_percent": 79.50697496655837, | |
| "validation_percent": 11.1140836995987, | |
| "test_percent": 9.37894133384292 | |
| }, | |
| { | |
| "source": "DrugCentral", | |
| "train": 2766, | |
| "validation": 417, | |
| "test": 244, | |
| "total": 3427, | |
| "train_percent": 80.7119929967902, | |
| "validation_percent": 12.16807703530785, | |
| "test_percent": 7.119929967901955 | |
| } | |
| ], | |
| "pairs": 204847, | |
| "targets": 162, | |
| "splits": { | |
| "train": 163330, | |
| "test": 21090, | |
| "validation": 20427 | |
| }, | |
| "selection": "Minimum target-macro validation MAE averaged over three RF seeds; all sources, one common cohort. Exact ties use candidate name. Test is not used for selection." | |
| } |