Structure-only prediction of MDR1-MDCK efflux ratio (permeability). Molecular descriptors with a tabular foundation model, multi-seed averaged. No cell-imaging, phenomics, or external assay data are used - SMILES input only. Run on a single consumer GPU.
No links found.
| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_MDR1-MDCK_ER | r2 | 0.6374617709329728 |
| test | LOG_MDR1-MDCK_ER | pearsonr | 0.8016658881097274 |
| test | LOG_MDR1-MDCK_ER | spearmanr | 0.7821386131949822 |
| test | LOG_MDR1-MDCK_ER | explained_var | 0.6374624814449996 |
| test | LOG_MDR1-MDCK_ER | mean_squared_error | 0.17959874551816588 |
| test | LOG_MDR1-MDCK_ER | mean_absolute_error | 0.31605982343936784 |