{ "cells": [ { "cell_type": "code", "execution_count": 1, "id": "7ac2d9ae", "metadata": {}, "outputs": [], "source": [ "import pandas as pd\n", "import numpy as np\n", "import sklearn\n", "from sklearn.model_selection import KFold\n", "from sklearn.model_selection import GridSearchCV, train_test_split\n", "from sklearn.ensemble import GradientBoostingRegressor\n", "from sklearn.ensemble import RandomForestRegressor\n", "from sklearn.kernel_ridge import KernelRidge\n", "import matplotlib.pyplot as plt\n", "from sklearn.metrics import r2_score, mean_absolute_error, median_absolute_error, max_error\n", "from sklearn.linear_model import LinearRegression\n", "from sklearn.preprocessing import MinMaxScaler\n", "from sklearn.pipeline import Pipeline" ] }, { "cell_type": "code", "execution_count": 2, "id": "06359815", "metadata": {}, "outputs": [ { "data": { "text/html": [ "
\n", " | Name | \n", "AcidCharge | \n", "alpha | \n", "beta | \n", "pi | \n", "pKa_water | \n", "TotalCharge | \n", "pKa_Final | \n", "
---|---|---|---|---|---|---|---|---|
0 | \n", "Group1_1 | \n", "1 | \n", "0.00 | \n", "0.00 | \n", "0.00 | \n", "2.537295 | \n", "1 | \n", "5.861019 | \n", "
1 | \n", "Group1_2 | \n", "1 | \n", "0.00 | \n", "0.11 | \n", "0.55 | \n", "2.537295 | \n", "1 | \n", "6.045974 | \n", "
2 | \n", "Group1_3 | \n", "1 | \n", "0.00 | \n", "0.00 | \n", "0.00 | \n", "2.289717 | \n", "2 | \n", "-6.496620 | \n", "
3 | \n", "Group1_4 | \n", "1 | \n", "0.00 | \n", "0.11 | \n", "0.55 | \n", "2.289717 | \n", "2 | \n", "-4.585847 | \n", "
4 | \n", "Group1_5 | \n", "1 | \n", "1.12 | \n", "0.45 | \n", "0.60 | \n", "0.639279 | \n", "2 | \n", "-0.490751 | \n", "
... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
1085 | \n", "Group2_490 | \n", "0 | \n", "0.71 | \n", "0.48 | \n", "0.96 | \n", "7.561958 | \n", "0 | \n", "9.770847 | \n", "
1086 | \n", "Group2_491 | \n", "0 | \n", "0.98 | \n", "0.66 | \n", "0.60 | \n", "7.561958 | \n", "0 | \n", "10.726398 | \n", "
1087 | \n", "Group2_492 | \n", "0 | \n", "0.00 | \n", "0.55 | \n", "0.58 | \n", "7.561958 | \n", "0 | \n", "23.211866 | \n", "
1088 | \n", "Group2_493 | \n", "0 | \n", "0.00 | \n", "0.11 | \n", "0.55 | \n", "7.561958 | \n", "0 | \n", "34.114489 | \n", "
1089 | \n", "Group2_494 | \n", "0 | \n", "1.17 | \n", "0.47 | \n", "1.09 | \n", "7.561958 | \n", "0 | \n", "7.561958 | \n", "
1090 rows × 8 columns
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