Structure-only prediction of aqueous solubility at pH 6.8. 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.
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_SOLUBILITY | r2 | 0.3659329659696591 |
| test | LOG_SOLUBILITY | pearsonr | 0.6079071068524479 |
| test | LOG_SOLUBILITY | spearmanr | 0.5348957602881897 |
| test | LOG_SOLUBILITY | explained_var | 0.3693812700382265 |
| test | LOG_SOLUBILITY | mean_squared_error | 0.3437776021936961 |
| test | LOG_SOLUBILITY | mean_absolute_error | 0.3874025871475479 |