{
"cells": [
{
"cell_type": "markdown",
"id": "d841f273",
"metadata": {},
"source": [
"The following are the steps for using AutoML for a regression task:\n",
"\n",
"_Note: Setting the flag for featurization= 'True' generates represents molecules using 5 representation techniques._ \n",
"\n",
"1. Requires an input pandas dataframe consisting of two columns:
\n",
" * SMILES strings
\n",
" * target property values
\n",
"\n",
"\n",
"2. Molecules are represented as:
\n",
" * coloumb matrix
\n",
" * rdkit morgan fingerprints
\n",
" * MACCs
\n",
" * rdkit hashed topological torsion
\n",
" * rdkit molecular descriptors (all)
\n",
"\n",
"\n",
"\n",
"3. Screens through various sklearn regressor models:
\n",
" * [MLPRegressor](https://scikit-learn.org/stable/modules/generated/sklearn.neural_network.MLPRegressor.html)
\n",
" * [GradientBoostingRegressor](https://scikit-learn.org/stable/modules/generated/sklearn.ensemble.GradientBoostingRegressor.html)
\n",
" * [RandomForestRegressor](https://scikit-learn.org/stable/modules/generated/sklearn.ensemble.RandomForestRegressor.html)
\n",
" * [Ridge](https://scikit-learn.org/stable/modules/generated/sklearn.linear_model.Ridge.html)
\n",
" * [Lasso](https://scikit-learn.org/stable/modules/generated/sklearn.linear_model.Lasso.html)
\n",
" * [SVR](https://scikit-learn.org/stable/modules/generated/sklearn.svm.SVR.html)
\n",
" * [ElasticNet](https://scikit-learn.org/stable/modules/generated/sklearn.linear_model.ElasticNet.html)
\n",
" * [DecisionTreeRegressor](https://scikit-learn.org/stable/modules/generated/sklearn.tree.DecisionTreeRegressor.html)
\n",
"\n",
"\n",
"Yields 'n-best' models, with optimized hyperparamters.\n",
"\n",
"Returns dataframe of error metrics, machine learning model, algorithm, tuned hyperparameter values and featurization technique."
]
},
{
"cell_type": "markdown",
"id": "2a2ea142",
"metadata": {},
"source": [
"# Load your data "
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "3186feee",
"metadata": {
"scrolled": true
},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"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\n",
"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.\n"
]
}
],
"source": [
"import pandas as pd\n",
"import numpy as np\n",
"from chemml.chem import Molecule\n",
"from chemml.datasets import load_organic_density"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "56240d5a",
"metadata": {},
"outputs": [
{
"data": {
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"\n",
"
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" \n",
" \n",
" | \n",
" smiles | \n",
" density_Kg/m3 | \n",
"
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" \n",
" \n",
" \n",
" 0 | \n",
" C1CSC(CS1)c1ncc(s1)CC1CCCC1 | \n",
" 1184.64 | \n",
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"text/plain": [
" smiles density_Kg/m3\n",
"0 C1CSC(CS1)c1ncc(s1)CC1CCCC1 1184.64\n",
"1 Oc1nccnc1c1coc(c1)c1cnccn1 1333.85\n",
"2 N1CN(CN(C1)c1cncs1)c1ccc(cn1)c1cocc1 1332.41\n",
"3 OC1(CSCCS1)c1ccoc1O 1370.11\n",
"4 N1CNC(N(C1)c1cscn1)c1cocc1c1cscn1 1387.80"
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"molecules, target, dragon_subset = load_organic_density()\n",
"df=pd.concat([molecules, target], axis=1)\n",
"df.head()"
]
},
{
"cell_type": "markdown",
"id": "61cdf76b",
"metadata": {},
"source": [
"# Run autoML for a regression task"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "97133962",
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"featurizing molecules in batches of 62 ...\n",
"500/500 [==================================================] - 2s 3ms/step\n",
"Merging batch features ... [DONE]\n",
"\n",
"Running model no: 1 ; Name: RandomForestRegressor\n",
"RandomForestRegressor : GeneticAlgorithm - complete\n",
"Model: RandomForestRegressor\n",
"GA time(hours): 0.14414592577351465\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 2 ; Name: Ridge\n",
"Ridge : GeneticAlgorithm - complete\n",
"Model: Ridge\n",
"GA time(hours): 0.001886840264002482\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 3 ; Name: Lasso\n",
"Lasso : GeneticAlgorithm - complete\n",
"Model: Lasso\n",
"GA time(hours): 0.005247623059484694\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 4 ; Name: ElasticNet\n",
"ElasticNet : GeneticAlgorithm - complete\n",
"Model: ElasticNet\n",
"GA time(hours): 0.005335615078608195\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"\n",
"--- 584.0345339775085 seconds ---\n",
"\n",
"Running model no: 1 ; Name: RandomForestRegressor\n",
"RandomForestRegressor : GeneticAlgorithm - complete\n",
"Model: RandomForestRegressor\n",
"GA time(hours): 0.0056514218118455676\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 2 ; Name: Ridge\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Ridge : GeneticAlgorithm - complete\n",
"Model: Ridge\n",
"GA time(hours): 0.0015956753492355348\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 3 ; Name: Lasso\n",
"Lasso : GeneticAlgorithm - complete\n",
"Model: Lasso\n",
"GA time(hours): 0.003727057973543803\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 4 ; Name: ElasticNet\n",
"ElasticNet : GeneticAlgorithm - complete\n",
"Model: ElasticNet\n",
"GA time(hours): 0.003775084416071574\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"\n",
"--- 57.081581354141235 seconds ---\n",
"\n",
"Running model no: 1 ; Name: RandomForestRegressor\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"RandomForestRegressor : GeneticAlgorithm - complete\n",
"Model: RandomForestRegressor\n",
"GA time(hours): 0.0032238522503111097\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 2 ; Name: Ridge\n",
"Ridge : GeneticAlgorithm - complete\n",
"Model: Ridge\n",
"GA time(hours): 0.0006115894185172187\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 3 ; Name: Lasso\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Lasso : GeneticAlgorithm - complete\n",
"Model: Lasso\n",
"GA time(hours): 0.0015968909528520372\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 4 ; Name: ElasticNet\n",
"ElasticNet : GeneticAlgorithm - complete\n",
"Model: ElasticNet\n",
"GA time(hours): 0.0017347806692123414\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"\n",
"--- 27.802014350891113 seconds ---\n",
"\n",
"Running model no: 1 ; Name: RandomForestRegressor\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"RandomForestRegressor : GeneticAlgorithm - complete\n",
"Model: RandomForestRegressor\n",
"GA time(hours): 0.009141929613219368\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 2 ; Name: Ridge\n",
"Ridge : GeneticAlgorithm - complete\n",
"Model: Ridge\n",
"GA time(hours): 0.0026690725485483805\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 3 ; Name: Lasso\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Lasso : GeneticAlgorithm - complete\n",
"Model: Lasso\n",
"GA time(hours): 0.0033649594916237723\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 ]\n",
"--------------------------------------------------------------------------------\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"Running model no: 4 ; Name: ElasticNet\n",
"ElasticNet : GeneticAlgorithm - complete\n",
"Model: ElasticNet\n",
"GA time(hours): 0.005486866633097331\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 20.998511 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"\n",
"--- 78.38290309906006 seconds ---\n",
"\n",
"Running model no: 1 ; Name: RandomForestRegressor\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"RandomForestRegressor : GeneticAlgorithm - complete\n",
"Model: RandomForestRegressor\n",
"GA time(hours): 0.08338304936885833\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 20.998511 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 303.508012 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 2 ; Name: Ridge\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Ridge : GeneticAlgorithm - complete\n",
"Model: Ridge\n",
"GA time(hours): 0.0007020504607094659\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 20.998511 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 303.508012 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 3 ; Name: Lasso\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Lasso : GeneticAlgorithm - complete\n",
"Model: Lasso\n",
"GA time(hours): 0.0018881410360336304\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 20.998511 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 303.508012 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.720613 10.683362 173.020379 13.153721 0.000105 0.010237 0.83854 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 2.256886 1.028124 -0.370118 30.497531 56.140709 0.97141 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.962296 Lasso {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"Running model no: 4 ; Name: ElasticNet\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"ElasticNet : GeneticAlgorithm - complete\n",
"Model: ElasticNet\n",
"GA time(hours): 0.0019778504636552598\n",
"\n",
"\n",
"scores_list: [ ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 3.766114 33.290882 1855.76677 43.078612 0.001197 0.034601 2.655691 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.274192 3.500977 0.126405 102.68927 184.648282 0.693355 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 537.54183 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -9.877151 41.996243 2860.304026 53.48181 0.001757 0.041913 3.318766 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.493894 4.233819 -0.775979 128.591294 246.767488 0.527366 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.963846 Ridge {'alpha': 117.7, 'copy_X': True, 'fit_intercep... \n",
"\n",
" Feature \n",
"0 CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -11.003447 53.426231 4585.325551 67.715032 0.002714 0.0521 4.227772 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 15.315617 5.305734 -0.842567 208.194374 329.040311 0.242325 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.483232 Lasso \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -14.224656 49.297832 4024.930106 63.442337 0.002374 0.048725 3.890177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared \\\n",
"0 14.718573 4.968261 -1.100087 200.078394 326.074506 0.334925 \n",
"\n",
" std time(seconds) Model \\\n",
"0 77.793578 19.832327 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... CoulombMatrix , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 1.319484 30.402433 1597.970471 39.974623 0.001 0.031619 2.396365 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.71076 3.145002 -0.011249 116.34178 213.261051 0.735953 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 23.292949 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.689254 23.091263 913.975881 30.232034 0.000596 0.024407 1.852448 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.627419 2.48165 -0.546575 92.513535 153.709858 0.848976 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.905433 Ridge {'alpha': 24.6, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.437554 23.666374 1004.321777 31.691036 0.000631 0.025126 1.880048 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.633729 2.548942 -0.408363 92.581199 156.89556 0.834047 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 13.633904 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.80575 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 8.17048 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 morganfingerprints_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -12.79661 50.78813 4616.634864 67.945823 0.003022 0.054969 4.129299 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 23.544414 5.75938 -1.233531 252.471455 391.345267 0.237152 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 12.624516 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.108233 34.259972 2020.048573 44.94495 0.001294 0.035967 2.733244 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.798377 3.620118 -0.34584 120.977543 226.047495 0.666209 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.243247 Ridge {'alpha': 93.2, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.262456 29.896121 1750.67415 41.841058 0.001147 0.033862 2.402187 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 10.047032 3.411518 -0.38452 135.768553 230.051893 0.71072 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 5.800526 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -2.088289 29.449865 1678.111194 40.964756 0.001087 0.03297 2.357332 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.853787 3.310265 -0.296387 133.157174 217.356742 0.722711 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.529012 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... MACCS_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -3.457802 55.187441 4500.269297 67.084047 0.002816 0.053068 4.382867 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 12.189766 5.35565 -0.551822 130.713299 253.552474 0.25638 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 34.274462 RandomForestRegressor \n",
"\n",
" parameters \\\n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.748002 33.975944 1914.967393 43.76034 0.001209 0.034769 2.705726 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.015198 3.501098 -0.697241 121.693707 222.295201 0.683573 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 9.907963 Ridge {'alpha': 88.3, 'copy_X': True, 'fit_intercept... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.77145 28.264205 1230.196833 35.074162 0.000741 0.02722 2.218177 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 7.577116 2.726666 -0.600309 105.577267 170.268963 0.796724 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 12.3125 Lasso {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -5.136254 29.95197 1374.27019 37.07115 0.000816 0.028571 2.338413 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 6.026478 2.864967 -0.475755 83.971141 150.170718 0.772917 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 20.998511 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 hashedtopologicaltorsion_radius3 , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.611891 32.043296 1730.009369 41.593381 0.001084 0.032931 2.548399 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 9.634861 3.339424 -0.653146 109.929761 213.246303 0.714135 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 303.508012 RandomForestRegressor \n",
"\n",
" parameters Feature \n",
"0 {'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.98761 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 2.596274 Ridge {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.720613 10.683362 173.020379 13.153721 0.000105 0.010237 0.83854 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 2.256886 1.028124 -0.370118 30.497531 56.140709 0.97141 77.793578 \n",
"\n",
" time(seconds) Model parameters \\\n",
"0 6.962296 Lasso {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors , ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.85961 10.759084 180.048202 13.418204 0.00011 0.010499 0.846624 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 2.187539 1.054594 -0.386489 26.585163 52.046855 0.970249 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 7.30605 ElasticNet \n",
"\n",
" parameters Feature \n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... rdkit_descriptors ]\n",
"--------------------------------------------------------------------------------\n",
"\n",
"\n",
"--- 321.26898312568665 seconds ---\n"
]
}
],
"source": [
"from chemml.autoML import ModelScreener\n",
"MS = ModelScreener(df, target=\"density_Kg/m3\", featurization=True, smiles=\"smiles\", \n",
" screener_type=\"regressor\", output_file=\"testing.txt\")\n",
"scores = MS.screen_models(n_best=4)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"id": "77ceb22b",
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
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" MaxAPE | \n",
" RMSPE | \n",
" MPE | \n",
" MaxAE | \n",
" deltaMaxE | \n",
" r_squared | \n",
" std | \n",
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" \n",
" 0 | \n",
" -4.720613 | \n",
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" rdkit_descriptors | \n",
"
\n",
" \n",
" 0 | \n",
" -4.859610 | \n",
" 10.759084 | \n",
" 180.048202 | \n",
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" 7.306050 | \n",
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" rdkit_descriptors | \n",
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" \n",
" 0 | \n",
" -6.393704 | \n",
" 12.457197 | \n",
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" 40.295881 | \n",
" 63.947872 | \n",
" 0.957292 | \n",
" 77.793578 | \n",
" 2.596274 | \n",
" Ridge | \n",
" {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... | \n",
" rdkit_descriptors | \n",
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\n",
" \n",
" 0 | \n",
" -6.000613 | \n",
" 22.519728 | \n",
" 837.234426 | \n",
" 28.935003 | \n",
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" 1.805750 | \n",
" 8.170480 | \n",
" 2.372345 | \n",
" -0.559577 | \n",
" 87.613689 | \n",
" 145.405067 | \n",
" 0.861656 | \n",
" 77.793578 | \n",
" 13.748923 | \n",
" ElasticNet | \n",
" {'alpha': 0.10000000000000002, 'copy_X': True,... | \n",
" morganfingerprints_radius3 | \n",
"
\n",
" \n",
"
\n",
"
"
],
"text/plain": [
" ME MAE MSE RMSE MSLE RMSLE MAPE \\\n",
"0 -4.720613 10.683362 173.020379 13.153721 0.000105 0.010237 0.838540 \n",
"0 -4.859610 10.759084 180.048202 13.418204 0.000110 0.010499 0.846624 \n",
"0 -6.393704 12.457197 258.461391 16.076734 0.000161 0.012694 0.987610 \n",
"0 -6.000613 22.519728 837.234426 28.935003 0.000545 0.023355 1.805750 \n",
"\n",
" MaxAPE RMSPE MPE MaxAE deltaMaxE r_squared std \\\n",
"0 2.256886 1.028124 -0.370118 30.497531 56.140709 0.971410 77.793578 \n",
"0 2.187539 1.054594 -0.386489 26.585163 52.046855 0.970249 77.793578 \n",
"0 3.204478 1.279798 -0.515773 40.295881 63.947872 0.957292 77.793578 \n",
"0 8.170480 2.372345 -0.559577 87.613689 145.405067 0.861656 77.793578 \n",
"\n",
" time(seconds) Model \\\n",
"0 6.962296 Lasso \n",
"0 7.306050 ElasticNet \n",
"0 2.596274 Ridge \n",
"0 13.748923 ElasticNet \n",
"\n",
" parameters \\\n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"0 {'alpha': 0.003162277660168382, 'copy_X': True... \n",
"0 {'alpha': 9.9, 'copy_X': True, 'fit_intercept'... \n",
"0 {'alpha': 0.10000000000000002, 'copy_X': True,... \n",
"\n",
" Feature \n",
"0 rdkit_descriptors \n",
"0 rdkit_descriptors \n",
"0 rdkit_descriptors \n",
"0 morganfingerprints_radius3 "
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"scores"
]
},
{
"cell_type": "markdown",
"id": "f3d0ca50",
"metadata": {},
"source": [
"# Save scores to csv"
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "2d4f8e8d",
"metadata": {},
"outputs": [],
"source": [
"scores.to_csv(\"autoML_test.csv\",index=False)"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
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