File size: 751 Bytes
9a67fbe | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 | Experiment: polyatomic+polyatomic on bindingdb
FOLD 1/5
RMSE: 1.5744, MAE: 1.2909, R2: 0.0316
FOLD 2/5
RMSE: 1.6103, MAE: 1.3237, R2: 0.0171
FOLD 3/5
RMSE: 1.6149, MAE: 1.3295, R2: 0.0158
FOLD 4/5
RMSE: 1.5555, MAE: 1.2655, R2: 0.0634
FOLD 5/5
RMSE: 1.5907, MAE: 1.2956, R2: 0.0400
====== K-FOLD SUMMARY ======
RMSE: 1.5889 [1.5701, 1.6073]
MAE: 1.3003 [1.2775, 1.3204]
R2: 0.0338 [0.0195, 0.0494]
★ Using fold 4 model for test inference
RMSE: 1.5648, MAE: 1.2730, R2: 0.0633
====== HELD-OUT TEST METRICS ======
{'rmse': 1.5647968957507463, 'mae': 1.2729694843292236, 'r2': 0.06330239772796631}
Test RMSE: 1.5655 (95 % CI: 1.4428–1.6954)
Test MAE : 1.2717 (95 % CI: 1.1765–1.3733)
Test R² : 0.0597 (95 % CI: -0.0280–0.1509)
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