| { | |
| "timestamp": "20260304_003028", | |
| "dataset": "BindingDB_Kd", | |
| "pipeline": "AlphaFold v6 + RDKit 3D + Chi/HIN + Sequence + HTOE features", | |
| "feature_stack": { | |
| "v9": "407 Chi-12 + 80 Sequence = 487 features", | |
| "v12": "v9 + 7 HTOE = 494 features" | |
| }, | |
| "results": { | |
| "v9": { | |
| "train": { | |
| "n": 30953, | |
| "pcc": 0.8697328124908346, | |
| "spearman": 0.8211504172093788, | |
| "mae": 0.444733024005075, | |
| "rmse": 0.6641343203497334, | |
| "r2": 0.7533603811787147, | |
| "ci": 0.9234844399915709, | |
| "asym_mae": 0.5027127503960047, | |
| "strong_mae": 0.8453071376568176, | |
| "weak_mae": 0.4334452769265694, | |
| "moderate_mae": 0.4001079823441219, | |
| "n_strong": 2950, | |
| "n_weak": 2038, | |
| "n_moderate": 25965 | |
| }, | |
| "valid": { | |
| "n": 4382, | |
| "pcc": 0.7058126233294345, | |
| "spearman": 0.6811188828853577, | |
| "mae": 0.6390893551758171, | |
| "rmse": 0.9497664634163898, | |
| "r2": 0.49469850476409205, | |
| "ci": 0.8377560145232016, | |
| "asym_mae": 0.757646289983436, | |
| "strong_mae": 1.4385919885447722, | |
| "weak_mae": 0.8104556184331463, | |
| "moderate_mae": 0.5313914990363345, | |
| "n_strong": 431, | |
| "n_weak": 290, | |
| "n_moderate": 3661 | |
| }, | |
| "test": { | |
| "n": 8812, | |
| "pcc": 0.7170551474141941, | |
| "spearman": 0.6814193992998571, | |
| "mae": 0.6374039486790203, | |
| "rmse": 0.9357947723221636, | |
| "r2": 0.5112360789630404, | |
| "ci": 0.8357196380240554, | |
| "asym_mae": 0.7549622042677169, | |
| "strong_mae": 1.3994889880702772, | |
| "weak_mae": 0.9143042538382626, | |
| "moderate_mae": 0.5267427710718964, | |
| "n_strong": 850, | |
| "n_weak": 602, | |
| "n_moderate": 7360 | |
| }, | |
| "ensemble_weights": "100% XGB + 0% ET" | |
| }, | |
| "v12": { | |
| "train": { | |
| "n": 30953, | |
| "pcc": 0.8776907137569883, | |
| "spearman": 0.8308243000831921, | |
| "mae": 0.43167963749319205, | |
| "rmse": 0.646349748570826, | |
| "r2": 0.7663928336972619, | |
| "ci": 0.9295611644412699, | |
| "asym_mae": 0.48764829827515505, | |
| "strong_mae": 0.8231382103657908, | |
| "weak_mae": 0.42384121198901076, | |
| "moderate_mae": 0.38781951506697815, | |
| "n_strong": 2950, | |
| "n_weak": 2038, | |
| "n_moderate": 25965 | |
| }, | |
| "valid": { | |
| "n": 4382, | |
| "pcc": 0.7068011113740922, | |
| "spearman": 0.6791812085428686, | |
| "mae": 0.6379709116721806, | |
| "rmse": 0.9485990371994681, | |
| "r2": 0.49593994608697334, | |
| "ci": 0.83708095805275, | |
| "asym_mae": 0.7554720095241271, | |
| "strong_mae": 1.4204414342705787, | |
| "weak_mae": 0.814578161107636, | |
| "moderate_mae": 0.5318630456311557, | |
| "n_strong": 431, | |
| "n_weak": 290, | |
| "n_moderate": 3661 | |
| }, | |
| "test": { | |
| "n": 8812, | |
| "pcc": 0.7146108678847085, | |
| "spearman": 0.6842631217474456, | |
| "mae": 0.6373288698806238, | |
| "rmse": 0.9388324679702029, | |
| "r2": 0.5080577628238461, | |
| "ci": 0.8377242862883344, | |
| "asym_mae": 0.7546412880040186, | |
| "strong_mae": 1.4051062070487004, | |
| "weak_mae": 0.8928095272968155, | |
| "moderate_mae": 0.5277622812451058, | |
| "n_strong": 850, | |
| "n_weak": 602, | |
| "n_moderate": 7360 | |
| }, | |
| "ensemble_weights": "95% XGB + 5% ET" | |
| } | |
| }, | |
| "comparison": { | |
| "DeepDTA": { | |
| "pcc": 0.63, | |
| "source": "TDC Leaderboard" | |
| }, | |
| "GraphDTA_GIN": { | |
| "pcc": 0.655, | |
| "source": "TDC Leaderboard" | |
| }, | |
| "MolTrans": { | |
| "pcc": 0.641, | |
| "source": "TDC Leaderboard" | |
| }, | |
| "AttentionDTA": { | |
| "pcc": 0.665, | |
| "source": "TDC Leaderboard" | |
| }, | |
| "CIGER": { | |
| "pcc": 0.305, | |
| "source": "DTI_DG" | |
| } | |
| }, | |
| "casf2016": { | |
| "v9": { | |
| "pcc": 0.8897, | |
| "spearman": 0.8766, | |
| "mae": 0.78, | |
| "rmse": 1.03 | |
| }, | |
| "v12": { | |
| "pcc": 0.8679, | |
| "spearman": 0.8634, | |
| "mae": 0.887, | |
| "rmse": 1.152 | |
| } | |
| } | |
| } |