Table 3 Topological surface area (TPSA) prediction performance measured by root mean square error (RMSE) of four VAE models
From: Improving VAE based molecular representations for compound property prediction
VAE | Descriptor | TPSA prediction RMSE |
|---|---|---|
CVAE | – | 0.643 ± 0.048 |
CVAE | TPSA | 0.066 ± 0.011 |
PVAE | – | 0.390 ± 0.023 |
PVAE | TPSA | 0.136 ± 0.011 |