{ "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": { "text/html": [ "
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smilesdensity_Kg/m3
0C1CSC(CS1)c1ncc(s1)CC1CCCC11184.64
1Oc1nccnc1c1coc(c1)c1cnccn11333.85
2N1CN(CN(C1)c1cncs1)c1ccc(cn1)c1cocc11332.41
3OC1(CSCCS1)c1ccoc1O1370.11
4N1CNC(N(C1)c1cscn1)c1cocc1c1cscn11387.80
\n", "
" ], "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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MEMAEMSERMSEMSLERMSLEMAPEMaxAPERMSPEMPEMaxAEdeltaMaxEr_squaredstdtime(seconds)ModelparametersFeature
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0-6.39370412.457197258.46139116.0767340.0001610.0126940.9876103.2044781.279798-0.51577340.29588163.9478720.95729277.7935782.596274Ridge{'alpha': 9.9, 'copy_X': True, 'fit_intercept'...rdkit_descriptors
0-6.00061322.519728837.23442628.9350030.0005450.0233551.8057508.1704802.372345-0.55957787.613689145.4050670.86165677.79357813.748923ElasticNet{'alpha': 0.10000000000000002, 'copy_X': True,...morganfingerprints_radius3
\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 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.12" }, "widgets": { "application/vnd.jupyter.widget-state+json": { "state": {}, "version_major": 2, "version_minor": 0 } } }, "nbformat": 4, "nbformat_minor": 5 }