Structure-only prediction of human 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 (34 molecules).
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_HPPB | r2 | 0.6763732283963908 |
| test | LOG_HPPB | pearsonr | 0.8404469552820306 |
| test | LOG_HPPB | spearmanr | 0.8232867317174395 |
| test | LOG_HPPB | explained_var | 0.7058019556394215 |
| test | LOG_HPPB | mean_squared_error | 0.19600090940621936 |
| test | LOG_HPPB | mean_absolute_error | 0.3460415219733119 |