Table 2 Model performance of various combinations of uncertainty estimation methods in GROVER-BBBp model
From: Blood–brain barrier penetration prediction enhanced by uncertainty estimation
Entropy | MC-dropout | Multi-initial | FPsDist | LatentDist | MCC_AUC |
|---|---|---|---|---|---|
√ | 0.7938 | ||||
√ | 0.7764 | ||||
√ | 0.7737 | ||||
√ | 0.7008 | ||||
√ | 0.5383 | ||||
√ | √ | 0.7965 | |||
√ | √ | √ | 0.7879 | ||
√ | √ | √ | 0.7956 | ||
√ | √ | √ | 0.7771 |