DGLGraphTransformer + AttentiveFPModel
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_HLM_CLint | r2 | 0.05558058294599433 |
| test | LOG_HLM_CLint | pearsonr | 0.3419601573454825 |
| test | LOG_HLM_CLint | spearmanr | 0.33035451847532854 |
| test | LOG_HLM_CLint | explained_var | 0.10580450066535729 |
| test | LOG_HLM_CLint | mean_squared_error | 0.3816230173156105 |
| test | LOG_HLM_CLint | mean_absolute_error | 0.5061975530257634 |
| test | LOG_HPPB | r2 | -0.08112115724967728 |
| test | LOG_HPPB | pearsonr | -0.44636130547894776 |
| test | LOG_HPPB | spearmanr | -0.5041166859222492 |
| test | LOG_HPPB | explained_var | -0.07037794212078219 |
| test | LOG_HPPB | mean_squared_error | 0.770780527850362 |
| test | LOG_HPPB | mean_absolute_error | 0.6943233803555264 |
| test | LOG_MDR1-MDCK_ER | r2 | 0.10622693646145254 |
| test | LOG_MDR1-MDCK_ER | pearsonr | 0.5392099094061431 |
| test | LOG_MDR1-MDCK_ER | spearmanr | 0.5309150199036653 |
| test | LOG_MDR1-MDCK_ER | explained_var | 0.11972462127981676 |
| test | LOG_MDR1-MDCK_ER | mean_squared_error | 0.42956684219998886 |
| test | LOG_MDR1-MDCK_ER | mean_absolute_error | 0.574585608149028 |
| test | LOG_RLM_CLint | r2 | -0.00038418181113342165 |
| test | LOG_RLM_CLint | pearsonr | 0.3148065388181969 |
| test | LOG_RLM_CLint | spearmanr | 0.30428823496654217 |
| test | LOG_RLM_CLint | explained_var | 0.09468401919638114 |
| test | LOG_RLM_CLint | mean_squared_error | 0.5462624450083797 |
| test | LOG_RLM_CLint | mean_absolute_error | 0.6170352824683324 |
| test | LOG_RPPB | r2 | -0.11198420311599522 |
| test | LOG_RPPB | pearsonr | -0.5698559758505699 |
| test | LOG_RPPB | spearmanr | -0.5475609756097561 |
| test | LOG_RPPB | explained_var | -0.10884228304432786 |
| test | LOG_RPPB | mean_squared_error | 0.5474046102573529 |
| test | LOG_RPPB | mean_absolute_error | 0.6199318779490892 |
| test | LOG_SOLUBILITY | r2 | -0.09861330499919263 |
| test | LOG_SOLUBILITY | pearsonr | -0.14837782007532793 |
| test | LOG_SOLUBILITY | spearmanr | -0.002923698676360662 |
| test | LOG_SOLUBILITY | explained_var | -0.06607751869906098 |
| test | LOG_SOLUBILITY | mean_squared_error | 0.5110726711820789 |
| test | LOG_SOLUBILITY | mean_absolute_error | 0.5879613458149459 |