{ "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." }