The following are the steps for using AutoML for a regression task:
Note: Setting the flag for featurization= ‘True’ generates represents molecules using 5 representation techniques.
Requires an input pandas dataframe consisting of two columns:
SMILES strings
target property values
Molecules are represented as:
coloumb matrix
rdkit morgan fingerprints
MACCs
rdkit hashed topological torsion
rdkit molecular descriptors (all)
Screens through various sklearn regressor models:
Yields ‘n-best’ models, with optimized hyperparamters.
Returns dataframe of error metrics, machine learning model, algorithm, tuned hyperparameter values and featurization technique.
Load your data
[1]:
import pandas as pd
import numpy as np
from chemml.chem import Molecule
from chemml.datasets import load_organic_density
2023-05-17 17:03:15.776972: W tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'libcudart.so.11.0'; dlerror: libcudart.so.11.0: cannot open shared object file: No such file or directory
2023-05-17 17:03:15.777105: I tensorflow/stream_executor/cuda/cudart_stub.cc:29] Ignore above cudart dlerror if you do not have a GPU set up on your machine.
[2]:
molecules, target, dragon_subset = load_organic_density()
df=pd.concat([molecules, target], axis=1)
df.head()
[2]:
| smiles | density_Kg/m3 | |
|---|---|---|
| 0 | C1CSC(CS1)c1ncc(s1)CC1CCCC1 | 1184.64 |
| 1 | Oc1nccnc1c1coc(c1)c1cnccn1 | 1333.85 |
| 2 | N1CN(CN(C1)c1cncs1)c1ccc(cn1)c1cocc1 | 1332.41 |
| 3 | OC1(CSCCS1)c1ccoc1O | 1370.11 |
| 4 | N1CNC(N(C1)c1cscn1)c1cocc1c1cscn1 | 1387.80 |
Run autoML for a regression task
[3]:
from chemml.autoML import ModelScreener
MS = ModelScreener(df, target="density_Kg/m3", featurization=True, smiles="smiles",
screener_type="regressor", output_file="testing.txt")
scores = MS.screen_models(n_best=4)
featurizing molecules in batches of 62 ...
500/500 [==================================================] - 2s 3ms/step
Merging batch features ... [DONE]
Running model no: 1 ; Name: RandomForestRegressor
RandomForestRegressor : GeneticAlgorithm - complete
Model: RandomForestRegressor
GA time(hours): 0.14414592577351465
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix ]
--------------------------------------------------------------------------------
Running model no: 2 ; Name: Ridge
Ridge : GeneticAlgorithm - complete
Model: Ridge
GA time(hours): 0.001886840264002482
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix ]
--------------------------------------------------------------------------------
Running model no: 3 ; Name: Lasso
Lasso : GeneticAlgorithm - complete
Model: Lasso
GA time(hours): 0.005247623059484694
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix ]
--------------------------------------------------------------------------------
Running model no: 4 ; Name: ElasticNet
ElasticNet : GeneticAlgorithm - complete
Model: ElasticNet
GA time(hours): 0.005335615078608195
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix ]
--------------------------------------------------------------------------------
--- 584.0345339775085 seconds ---
Running model no: 1 ; Name: RandomForestRegressor
RandomForestRegressor : GeneticAlgorithm - complete
Model: RandomForestRegressor
GA time(hours): 0.0056514218118455676
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 ]
--------------------------------------------------------------------------------
Running model no: 2 ; Name: Ridge
Ridge : GeneticAlgorithm - complete
Model: Ridge
GA time(hours): 0.0015956753492355348
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 ]
--------------------------------------------------------------------------------
Running model no: 3 ; Name: Lasso
Lasso : GeneticAlgorithm - complete
Model: Lasso
GA time(hours): 0.003727057973543803
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 ]
--------------------------------------------------------------------------------
Running model no: 4 ; Name: ElasticNet
ElasticNet : GeneticAlgorithm - complete
Model: ElasticNet
GA time(hours): 0.003775084416071574
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 ]
--------------------------------------------------------------------------------
--- 57.081581354141235 seconds ---
Running model no: 1 ; Name: RandomForestRegressor
RandomForestRegressor : GeneticAlgorithm - complete
Model: RandomForestRegressor
GA time(hours): 0.0032238522503111097
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 ]
--------------------------------------------------------------------------------
Running model no: 2 ; Name: Ridge
Ridge : GeneticAlgorithm - complete
Model: Ridge
GA time(hours): 0.0006115894185172187
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 ]
--------------------------------------------------------------------------------
Running model no: 3 ; Name: Lasso
Lasso : GeneticAlgorithm - complete
Model: Lasso
GA time(hours): 0.0015968909528520372
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 ]
--------------------------------------------------------------------------------
Running model no: 4 ; Name: ElasticNet
ElasticNet : GeneticAlgorithm - complete
Model: ElasticNet
GA time(hours): 0.0017347806692123414
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 ]
--------------------------------------------------------------------------------
--- 27.802014350891113 seconds ---
Running model no: 1 ; Name: RandomForestRegressor
RandomForestRegressor : GeneticAlgorithm - complete
Model: RandomForestRegressor
GA time(hours): 0.009141929613219368
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 ]
--------------------------------------------------------------------------------
Running model no: 2 ; Name: Ridge
Ridge : GeneticAlgorithm - complete
Model: Ridge
GA time(hours): 0.0026690725485483805
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 ]
--------------------------------------------------------------------------------
Running model no: 3 ; Name: Lasso
Lasso : GeneticAlgorithm - complete
Model: Lasso
GA time(hours): 0.0033649594916237723
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 ]
--------------------------------------------------------------------------------
Running model no: 4 ; Name: ElasticNet
ElasticNet : GeneticAlgorithm - complete
Model: ElasticNet
GA time(hours): 0.005486866633097331
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578
time(seconds) Model \
0 20.998511 ElasticNet
parameters \
0 {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 hashedtopologicaltorsion_radius3 ]
--------------------------------------------------------------------------------
--- 78.38290309906006 seconds ---
Running model no: 1 ; Name: RandomForestRegressor
RandomForestRegressor : GeneticAlgorithm - complete
Model: RandomForestRegressor
GA time(hours): 0.08338304936885833
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578
time(seconds) Model \
0 20.998511 ElasticNet
parameters \
0 {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578
time(seconds) Model \
0 303.508012 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors ]
--------------------------------------------------------------------------------
Running model no: 2 ; Name: Ridge
Ridge : GeneticAlgorithm - complete
Model: Ridge
GA time(hours): 0.0007020504607094659
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578
time(seconds) Model \
0 20.998511 ElasticNet
parameters \
0 {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578
time(seconds) Model \
0 303.508012 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578
time(seconds) Model parameters \
0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'...
Feature
0 rdkit_descriptors ]
--------------------------------------------------------------------------------
Running model no: 3 ; Name: Lasso
Lasso : GeneticAlgorithm - complete
Model: Lasso
GA time(hours): 0.0018881410360336304
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578
time(seconds) Model \
0 20.998511 ElasticNet
parameters \
0 {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578
time(seconds) Model \
0 303.508012 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578
time(seconds) Model parameters \
0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'...
Feature
0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.720613 10.683362 173.020379 13.153721 0.000105 0.010237 0.83854
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 2.256886 1.028124 -0.370118 30.497531 56.140709 0.97141 77.793578
time(seconds) Model parameters \
0 6.962296 Lasso {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 rdkit_descriptors ]
--------------------------------------------------------------------------------
Running model no: 4 ; Name: ElasticNet
ElasticNet : GeneticAlgorithm - complete
Model: ElasticNet
GA time(hours): 0.0019778504636552598
scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \
0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578
time(seconds) Model \
0 537.54183 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578
time(seconds) Model parameters \
0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep...
Feature
0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325
std time(seconds) Model \
0 77.793578 19.483232 Lasso
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \
0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925
std time(seconds) Model \
0 77.793578 19.832327 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578
time(seconds) Model \
0 23.292949 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578
time(seconds) Model parameters \
0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578
time(seconds) Model parameters \
0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578
time(seconds) Model \
0 13.748923 ElasticNet
parameters \
0 {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578
time(seconds) Model \
0 12.624516 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578
time(seconds) Model parameters \
0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578
time(seconds) Model parameters \
0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578
time(seconds) Model \
0 6.529012 ElasticNet
parameters Feature
0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578
time(seconds) Model \
0 34.274462 RandomForestRegressor
parameters \
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578
time(seconds) Model parameters \
0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578
time(seconds) Model parameters \
0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578
time(seconds) Model \
0 20.998511 ElasticNet
parameters \
0 {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578
time(seconds) Model \
0 303.508012 RandomForestRegressor
parameters Feature
0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578
time(seconds) Model parameters \
0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'...
Feature
0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.720613 10.683362 173.020379 13.153721 0.000105 0.010237 0.83854
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 2.256886 1.028124 -0.370118 30.497531 56.140709 0.97141 77.793578
time(seconds) Model parameters \
0 6.962296 Lasso {'alpha': 0.003162277660168382, 'copy_X': True...
Feature
0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \
0 -4.85961 10.759084 180.048202 13.418204 0.00011 0.010499 0.846624
MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \
0 2.187539 1.054594 -0.386489 26.585163 52.046855 0.970249 77.793578
time(seconds) Model \
0 7.30605 ElasticNet
parameters Feature
0 {'alpha': 0.003162277660168382, 'copy_X': True... rdkit_descriptors ]
--------------------------------------------------------------------------------
--- 321.26898312568665 seconds ---
[4]:
scores
[4]:
| ME | MAE | MSE | RMSE | MSLE | RMSLE | MAPE | MaxAPE | RMSPE | MPE | MaxAE | deltaMaxE | r_squared | std | time(seconds) | Model | parameters | Feature | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | -4.720613 | 10.683362 | 173.020379 | 13.153721 | 0.000105 | 0.010237 | 0.838540 | 2.256886 | 1.028124 | -0.370118 | 30.497531 | 56.140709 | 0.971410 | 77.793578 | 6.962296 | Lasso | {'alpha': 0.003162277660168382, 'copy_X': True... | rdkit_descriptors |
| 0 | -4.859610 | 10.759084 | 180.048202 | 13.418204 | 0.000110 | 0.010499 | 0.846624 | 2.187539 | 1.054594 | -0.386489 | 26.585163 | 52.046855 | 0.970249 | 77.793578 | 7.306050 | ElasticNet | {'alpha': 0.003162277660168382, 'copy_X': True... | rdkit_descriptors |
| 0 | -6.393704 | 12.457197 | 258.461391 | 16.076734 | 0.000161 | 0.012694 | 0.987610 | 3.204478 | 1.279798 | -0.515773 | 40.295881 | 63.947872 | 0.957292 | 77.793578 | 2.596274 | Ridge | {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... | rdkit_descriptors |
| 0 | -6.000613 | 22.519728 | 837.234426 | 28.935003 | 0.000545 | 0.023355 | 1.805750 | 8.170480 | 2.372345 | -0.559577 | 87.613689 | 145.405067 | 0.861656 | 77.793578 | 13.748923 | ElasticNet | {'alpha': 0.10000000000000002, 'copy_X': True,... | morganfingerprints_radius3 |
Save scores to csv
[5]:
scores.to_csv("autoML_test.csv",index=False)