Neural Pairwise Regression with Mordred(-community) Molecular Descriptors
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | RET | r2 | 0.4569064202731017 |
| test | RET | pearsonr | 0.6839272103706019 |
| test | RET | spearmanr | 0.5887227192182716 |
| test | RET | explained_var | 0.4676528582141414 |
| test | RET | mean_squared_error | 426.4222007510648 |
| test | RET | mean_absolute_error | 14.829644142150883 |
| test | RET_(V804L_mutant) | r2 | 0.3507317100622017 |
| test | RET_(V804L_mutant) | pearsonr | 0.6088079047066792 |
| test | RET_(V804L_mutant) | spearmanr | 0.5108341435591096 |
| test | RET_(V804L_mutant) | explained_var | 0.36922205429640687 |
| test | RET_(V804L_mutant) | mean_squared_error | 455.16294138409467 |
| test | RET_(V804L_mutant) | mean_absolute_error | 15.658241837894213 |
| test | RET_(Y791F_mutant) | r2 | 0.38954116813044226 |
| test | RET_(Y791F_mutant) | pearsonr | 0.6423792566175727 |
| test | RET_(Y791F_mutant) | spearmanr | 0.5406150148037404 |
| test | RET_(Y791F_mutant) | explained_var | 0.40598259908048584 |
| test | RET_(Y791F_mutant) | mean_squared_error | 425.49770076520167 |
| test | RET_(Y791F_mutant) | mean_absolute_error | 15.31908247420367 |
