Neural Pairwise Regression with Mordred(-community) Molecular Descriptors
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | KIT | r2 | 0.49179617479213866 |
| test | KIT | pearsonr | 0.7076826500372149 |
| test | KIT | spearmanr | 0.6733645903173269 |
| test | KIT | explained_var | 0.500747837638516 |
| test | KIT | mean_squared_error | 862.6393566120427 |
| test | KIT | mean_absolute_error | 22.813354543050135 |
| test | KIT_(T6701_mutant) | r2 | 0.0900079774737067 |
| test | KIT_(T6701_mutant) | pearsonr | 0.44291867312349753 |
| test | KIT_(T6701_mutant) | spearmanr | 0.47540677356499517 |
| test | KIT_(T6701_mutant) | explained_var | 0.17491737701395593 |
| test | KIT_(T6701_mutant) | mean_squared_error | 978.4106527655777 |
| test | KIT_(T6701_mutant) | mean_absolute_error | 22.754516948393025 |
| test | KIT_(V560G_mutant) | r2 | 0.2809400466702531 |
| test | KIT_(V560G_mutant) | pearsonr | 0.6377590612757698 |
| test | KIT_(V560G_mutant) | spearmanr | 0.5147309427256572 |
| test | KIT_(V560G_mutant) | explained_var | 0.40076079634172246 |
| test | KIT_(V560G_mutant) | mean_squared_error | 712.1542254330715 |
| test | KIT_(V560G_mutant) | mean_absolute_error | 19.105382450695704 |