From: Improving VAE based molecular representations for compound property prediction
Task | Descriptors | Classifier | ||
---|---|---|---|---|
1D ResNet R2/RMSE | MLP R2/RMSE | LR R2/RMSE | ||
logS | MolLogP | 0.790/0.926 | 0.770/0.971 | 0.751/1.010 |
MolLogP, PEOE_VSA6 | 0.809/0.88 | 0.769/0.970 | 0.752/1.006 | |
logP, PEOE_VSA6, MolWt | 0.804/0.896 | 0.771/0.967 | 0.762/0.986 | |
logD | MolLogP | 0.520 / 0.840 | 0.319 / 1.001 | 0.296 / 1.018 |
MolLogP, NumAromaticRings | 0.522 / 0.839 | 0.335/0.989 | 0.295/1.019 | |
MolLogP, NumAromaticRings, RingCount | 0.510/ 0.851 | 0.303/1.013 | 0.277/1.032 |