topological + FCModel
| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | clogp | r2 | -0.4190638530689339 |
| test | clogp | pearsonr | 0.3675553912281906 |
| test | clogp | spearmanr | 0.3736718642839213 |
| test | clogp | explained_var | 0.13130216030692365 |
| test | clogp | mean_squared_error | 2.399132510500284 |
| test | clogp | mean_absolute_error | 1.2005612135632533 |
| test | formal_charge | r2 | -70.45084353738307 |
| test | formal_charge | pearsonr | 0.0019398791358211215 |
| test | formal_charge | spearmanr | 0.0022643836916371235 |
| test | formal_charge | explained_var | -53.00691795291198 |
| test | formal_charge | mean_squared_error | 0.019420454061929254 |
| test | formal_charge | mean_absolute_error | 0.11275087231159936 |
| test | fsp3 | r2 | -1.3986866219191763 |
| test | fsp3 | pearsonr | 0.19605039900947563 |
| test | fsp3 | spearmanr | 0.18442395657955118 |
| test | fsp3 | explained_var | 0.03759405056953302 |
| test | fsp3 | mean_squared_error | 0.08474712638490332 |
| test | fsp3 | mean_absolute_error | 0.2512563787683379 |
| test | mw | r2 | 0.07969509152675547 |
| test | mw | pearsonr | 0.5930328354831755 |
| test | mw | spearmanr | 0.5199803835776403 |
| test | mw | explained_var | 0.26883984211211487 |
| test | mw | mean_squared_error | 951.7891263808152 |
| test | mw | mean_absolute_error | 23.73286560877732 |
| test | n_aromatic_rings | r2 | -1.2494683366095418 |
| test | n_aromatic_rings | pearsonr | 0.2028111035898092 |
| test | n_aromatic_rings | spearmanr | 0.19853636635524874 |
| test | n_aromatic_rings | explained_var | 0.02558294202390632 |
| test | n_aromatic_rings | mean_squared_error | 1.4243146567254548 |
| test | n_aromatic_rings | mean_absolute_error | 1.0137175067471424 |
| test | n_charged_atoms | r2 | -0.5876939812509565 |
| test | n_charged_atoms | pearsonr | 0.11015048295187199 |
| test | n_charged_atoms | spearmanr | 0.09543836239466572 |
| test | n_charged_atoms | explained_var | 0.006314153656967192 |
| test | n_charged_atoms | mean_squared_error | 0.17912408484003164 |
| test | n_charged_atoms | mean_absolute_error | 0.35242573313398845 |
| test | n_rotatable_bonds | r2 | -0.28750113023828283 |
| test | n_rotatable_bonds | pearsonr | -0.1288309653911084 |
| test | n_rotatable_bonds | spearmanr | -0.14182780108202808 |
| test | n_rotatable_bonds | explained_var | -0.045958198659769245 |
| test | n_rotatable_bonds | mean_squared_error | 5.1319983595124885 |
| test | n_rotatable_bonds | mean_absolute_error | 1.807737230726044 |
| test | refractivity | r2 | 0.04293173796446015 |
| test | refractivity | pearsonr | 0.5075036543728222 |
| test | refractivity | spearmanr | 0.43880754710810305 |
| test | refractivity | explained_var | 0.052191225421513554 |
| test | refractivity | mean_squared_error | 62.17907903513652 |
| test | refractivity | mean_absolute_error | 6.236715381238237 |
| test | tpsa | r2 | 0.16004733792481451 |
| test | tpsa | pearsonr | 0.6266359021252721 |
| test | tpsa | spearmanr | 0.6243322562694248 |
| test | tpsa | explained_var | 0.38815530065986115 |
| test | tpsa | mean_squared_error | 444.4153227861685 |
| test | tpsa | mean_absolute_error | 16.31010475854521 |
