ecfp4 + FCModel
| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | clogp | r2 | 0.2740596042860287 |
| test | clogp | pearsonr | 0.5749426198119614 |
| test | clogp | spearmanr | 0.5558766936666291 |
| test | clogp | explained_var | 0.3304917996139267 |
| test | clogp | mean_squared_error | 1.4872748560469111 |
| test | clogp | mean_absolute_error | 0.927971949891967 |
| test | formal_charge | r2 | 0.20341861014809226 |
| test | formal_charge | pearsonr | 0.5291718320710163 |
| test | formal_charge | spearmanr | 0.4659224729834505 |
| test | formal_charge | explained_var | 0.2763676365476937 |
| test | formal_charge | mean_squared_error | 0.23196987132587096 |
| test | formal_charge | mean_absolute_error | 0.3909947440355717 |
| test | fsp3 | r2 | 0.3444494649778874 |
| test | fsp3 | pearsonr | 0.603832951419389 |
| test | fsp3 | spearmanr | 0.5601857599120309 |
| test | fsp3 | explained_var | 0.35379746732118755 |
| test | fsp3 | mean_squared_error | 0.03175865148869061 |
| test | fsp3 | mean_absolute_error | 0.14418410414655236 |
| test | mw | r2 | 0.8643036100339604 |
| test | mw | pearsonr | 0.9302190796366733 |
| test | mw | spearmanr | 0.9222073842830532 |
| test | mw | explained_var | 0.8643040424227101 |
| test | mw | mean_squared_error | 508.87005516952286 |
| test | mw | mean_absolute_error | 17.11057154648248 |
| test | n_aromatic_rings | r2 | 0.4051353473591568 |
| test | n_aromatic_rings | pearsonr | 0.6758877913355882 |
| test | n_aromatic_rings | spearmanr | 0.6712224170881729 |
| test | n_aromatic_rings | explained_var | 0.43250153829141724 |
| test | n_aromatic_rings | mean_squared_error | 0.5691532327550787 |
| test | n_aromatic_rings | mean_absolute_error | 0.5899810181085285 |
| test | n_charged_atoms | r2 | -0.16319931621863892 |
| test | n_charged_atoms | pearsonr | 0.4350334080932319 |
| test | n_charged_atoms | spearmanr | 0.4223959559441355 |
| test | n_charged_atoms | explained_var | 0.17304695014641802 |
| test | n_charged_atoms | mean_squared_error | 0.497947726435275 |
| test | n_charged_atoms | mean_absolute_error | 0.4320602473792805 |
| test | n_rotatable_bonds | r2 | 0.0538266677590864 |
| test | n_rotatable_bonds | pearsonr | 0.38874393916220484 |
| test | n_rotatable_bonds | spearmanr | 0.3639631144918046 |
| test | n_rotatable_bonds | explained_var | 0.13703296264633913 |
| test | n_rotatable_bonds | mean_squared_error | 2.2637449375396295 |
| test | n_rotatable_bonds | mean_absolute_error | 1.2213281651395966 |
| test | refractivity | r2 | 0.8313724577414566 |
| test | refractivity | pearsonr | 0.9151040182068654 |
| test | refractivity | spearmanr | 0.9094515971054427 |
| test | refractivity | explained_var | 0.8370623532913981 |
| test | refractivity | mean_squared_error | 48.621492027843495 |
| test | refractivity | mean_absolute_error | 5.42912284085965 |
| test | tpsa | r2 | 0.8393869269337004 |
| test | tpsa | pearsonr | 0.9169583498771392 |
| test | tpsa | spearmanr | 0.9150016697263355 |
| test | tpsa | explained_var | 0.8404461122557667 |
| test | tpsa | mean_squared_error | 82.99936931302214 |
| test | tpsa | mean_absolute_error | 6.989900289289609 |
