Table 6 Prediction performance of logBB task based on embedding extracted from VAEs jointly trained with several descriptors
From: Improving VAE based molecular representations for compound property prediction
Task | Descriptors | Classifier | ||
|---|---|---|---|---|
1D ResNet Accuracy/F1 | MLP Accuracy/F1 | LR Accuracy/F1 | ||
logBB | TPSA | 0.888/0.934 | 0.876/0.928 | 0.880/0.931 |
TPSA, NumHAcceptors | 0.886/0.933 | 0.878/0.929 | 0.880/0.930 | |
TPSA, NumHAcceptors, NumHeteroatoms | 0.891/0.935 | 0.875/0.928 | 0.882/0.931 | |