Structure-only prediction of rat plasma protein binding. Molecular descriptors with a tabular foundation model, multi-seed averaged. No cell-imaging, phenomics, or external assay data are used - SMILES input only. Note: this benchmark has a small test set (24 molecules).
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_RPPB | r2 | 0.5875188499960408 |
| test | LOG_RPPB | pearsonr | 0.7967340855816498 |
| test | LOG_RPPB | spearmanr | 0.88 |
| test | LOG_RPPB | explained_var | 0.5885581034890164 |
| test | LOG_RPPB | mean_squared_error | 0.3664820710030297 |
| test | LOG_RPPB | mean_absolute_error | 0.43464168291737276 |