From: Nonadditivity in public and inhouse data: implications for drug design
 | RF | SVM | PLS | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Train R2 (RMSE) | Test R2 (RMSE) | Test MCC | Train R2 (RMSE) | Test R2 (RMSE) | Test MCC | Train R2 (RMSE) | Test R2 (RMSE) | ||||||
A* | NA# | A* | NA# | A* | NA# | A* | NA# | A* | NA# | ||||
DTC-split | 0.93 (0.15) | 0.60 (0.36) | − 0.48 (1.26) | 0.62 | 0.28 | 0.84 (0.23) | 0.60 (0.36) | − 0.46 (1.25) | 0.69 | 0.31 | 0.76 (0.28) | 0.54 (0.39) | − 0.60 (1.31) |
All-split | 0.78 (0.33) | 0.34 (0.57) | − 0.35 (1.20) | 0.40 | 0.22 | 0.49 (0.50) | 0.32 (0.57) | − 0.43 (1.23) | 0.47 | 0.32 | 0.45 (0.52) | 0.25 (0.60) | − 0.39 (1.22) |