20230520Dist.ipynb

{
 "cells": [
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Dataset\n",
    "- PolymerDB\n",
    "\n",
    "# Scoring\n",
    "- Cross-validatoin\n",
    "\n",
    "# Descriptors\n",
    "- All\n",
    "- Selected by Boruta\n",
    "- Selected by GPT-4"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")\n",
    "\n",
    "%load_ext autoreload\n",
    "%autoreload 2\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>tags</th>\n",
       "      <th>title</th>\n",
       "      <th>reference</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Experimental n</th>\n",
       "      <th>DFT_energy</th>\n",
       "      <th>DFT_dipoleX</th>\n",
       "      <th>DFT_dipoleY</th>\n",
       "      <th>DFT_dipoleZ</th>\n",
       "      <th>DFT_dipoleTot</th>\n",
       "      <th>...</th>\n",
       "      <th>JR_EnthalpyVap</th>\n",
       "      <th>JR_EnthalpyFus</th>\n",
       "      <th>JR_LiquidVisco</th>\n",
       "      <th>JR_CrystalSolub_1</th>\n",
       "      <th>JR_CrystalSolub_2</th>\n",
       "      <th>JR_AmorphSolub_1</th>\n",
       "      <th>JR_AmorphSolub_2</th>\n",
       "      <th>DFTMD_vol</th>\n",
       "      <th>Experimental_volume</th>\n",
       "      <th>Experimental_alpha</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>id</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>9259</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(propylene), Poly(1-methylethylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC([*])C[*]</td>\n",
       "      <td>1.4850</td>\n",
       "      <td>-119.155360</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0493</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0493</td>\n",
       "      <td>...</td>\n",
       "      <td>21.590</td>\n",
       "      <td>3.367</td>\n",
       "      <td>0.000109</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>20020.439760</td>\n",
       "      <td>10033.988820</td>\n",
       "      <td>118.891063</td>\n",
       "      <td>80.811553</td>\n",
       "      <td>37.312942</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9338</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(isobutene), Poly(isobutylene), Butyl rubber</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]C(C)(C)C[*]</td>\n",
       "      <td>1.5075</td>\n",
       "      <td>-158.472765</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>-0.0768</td>\n",
       "      <td>0.0768</td>\n",
       "      <td>...</td>\n",
       "      <td>22.908</td>\n",
       "      <td>2.066</td>\n",
       "      <td>0.000216</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>67410.071580</td>\n",
       "      <td>44772.610010</td>\n",
       "      <td>22439.460550</td>\n",
       "      <td>148.976413</td>\n",
       "      <td>106.517323</td>\n",
       "      <td>51.111260</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9279</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(1,2-butadiene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]CC(C=C)[*]</td>\n",
       "      <td>1.5400</td>\n",
       "      <td>-157.232796</td>\n",
       "      <td>-0.3333</td>\n",
       "      <td>0.0169</td>\n",
       "      <td>-0.0949</td>\n",
       "      <td>0.3469</td>\n",
       "      <td>...</td>\n",
       "      <td>23.146</td>\n",
       "      <td>4.677</td>\n",
       "      <td>0.000145</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>8887.086993</td>\n",
       "      <td>4454.094545</td>\n",
       "      <td>143.262170</td>\n",
       "      <td>98.740462</td>\n",
       "      <td>49.910206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9304</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ethyl ethylene), Poly(butylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCC([*])C[*]</td>\n",
       "      <td>1.5000</td>\n",
       "      <td>-158.471954</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>...</td>\n",
       "      <td>23.816</td>\n",
       "      <td>5.957</td>\n",
       "      <td>0.000163</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>2292.648030</td>\n",
       "      <td>1149.045924</td>\n",
       "      <td>148.506056</td>\n",
       "      <td>108.501348</td>\n",
       "      <td>51.411865</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9318</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(octylethylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCCCCCCCC([*])C[*]</td>\n",
       "      <td>1.4700</td>\n",
       "      <td>-394.371020</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>...</td>\n",
       "      <td>37.172</td>\n",
       "      <td>21.497</td>\n",
       "      <td>0.000824</td>\n",
       "      <td>483.130880</td>\n",
       "      <td>242.139029</td>\n",
       "      <td>7.644375</td>\n",
       "      <td>3.831263</td>\n",
       "      <td>368.858948</td>\n",
       "      <td>269.216227</td>\n",
       "      <td>121.008510</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9340</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(isobutylethylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC(C)CC([*])C[*]</td>\n",
       "      <td>1.4650</td>\n",
       "      <td>-237.104290</td>\n",
       "      <td>0.0146</td>\n",
       "      <td>0.0311</td>\n",
       "      <td>-0.0695</td>\n",
       "      <td>0.0776</td>\n",
       "      <td>...</td>\n",
       "      <td>27.880</td>\n",
       "      <td>7.614</td>\n",
       "      <td>0.000307</td>\n",
       "      <td>58548.536990</td>\n",
       "      <td>29343.779290</td>\n",
       "      <td>426.397540</td>\n",
       "      <td>213.705003</td>\n",
       "      <td>218.652426</td>\n",
       "      <td>167.429924</td>\n",
       "      <td>74.568814</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9341</th>\n",
       "      <td>4</td>\n",
       "      <td>Polyisoprene, Poly(1-methyl-1-butenylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]C/C=C(C[*])\\C</td>\n",
       "      <td>1.5150</td>\n",
       "      <td>-196.556298</td>\n",
       "      <td>0.0851</td>\n",
       "      <td>0.2494</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.2635</td>\n",
       "      <td>...</td>\n",
       "      <td>26.468</td>\n",
       "      <td>10.962</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>70594.076920</td>\n",
       "      <td>112.768146</td>\n",
       "      <td>56.517955</td>\n",
       "      <td>167.521892</td>\n",
       "      <td>125.032580</td>\n",
       "      <td>60.742077</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9284</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly[oxy(hexyloxymethyl)ethylene]</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCCCCCOCC([*])OC[*]</td>\n",
       "      <td>1.4700</td>\n",
       "      <td>-505.457096</td>\n",
       "      <td>0.1800</td>\n",
       "      <td>-0.1464</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.2320</td>\n",
       "      <td>...</td>\n",
       "      <td>39.766</td>\n",
       "      <td>21.283</td>\n",
       "      <td>0.000867</td>\n",
       "      <td>29162.115030</td>\n",
       "      <td>14615.679760</td>\n",
       "      <td>4929.827086</td>\n",
       "      <td>2470.766400</td>\n",
       "      <td>382.419404</td>\n",
       "      <td>270.988458</td>\n",
       "      <td>121.805100</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9264</th>\n",
       "      <td>4</td>\n",
       "      <td>Polystyrene, Polyethenylbenzene, Lustrexﾂｮ, St...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]CC([*])c1ccccc1</td>\n",
       "      <td>1.5250</td>\n",
       "      <td>-310.895081</td>\n",
       "      <td>-0.2966</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>-0.0073</td>\n",
       "      <td>0.2967</td>\n",
       "      <td>...</td>\n",
       "      <td>34.996</td>\n",
       "      <td>10.358</td>\n",
       "      <td>0.000608</td>\n",
       "      <td>20595.275890</td>\n",
       "      <td>10322.089350</td>\n",
       "      <td>3293.740889</td>\n",
       "      <td>1650.780884</td>\n",
       "      <td>249.156258</td>\n",
       "      <td>164.771397</td>\n",
       "      <td>81.350605</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9254</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(n-octyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCCCCCCCOC(C([*])C[*])=O</td>\n",
       "      <td>1.4600</td>\n",
       "      <td>-582.920007</td>\n",
       "      <td>2.6713</td>\n",
       "      <td>3.3731</td>\n",
       "      <td>-0.9982</td>\n",
       "      <td>4.4170</td>\n",
       "      <td>...</td>\n",
       "      <td>46.805</td>\n",
       "      <td>28.456</td>\n",
       "      <td>0.002089</td>\n",
       "      <td>1298.601341</td>\n",
       "      <td>650.842414</td>\n",
       "      <td>430.439444</td>\n",
       "      <td>215.730754</td>\n",
       "      <td>422.136017</td>\n",
       "      <td>312.358465</td>\n",
       "      <td>137.827252</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9298</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ﾎｱ-methylstyrene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC(C[*])([*])c1ccccc1</td>\n",
       "      <td>1.5900</td>\n",
       "      <td>-350.210927</td>\n",
       "      <td>0.2814</td>\n",
       "      <td>-0.0381</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.2840</td>\n",
       "      <td>...</td>\n",
       "      <td>36.314</td>\n",
       "      <td>9.057</td>\n",
       "      <td>0.001026</td>\n",
       "      <td>8084.260712</td>\n",
       "      <td>4051.728262</td>\n",
       "      <td>3740.404322</td>\n",
       "      <td>1874.642895</td>\n",
       "      <td>270.678915</td>\n",
       "      <td>183.467880</td>\n",
       "      <td>99.747715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9241</th>\n",
       "      <td>4</td>\n",
       "      <td>Nylon 6-10, Polyamide 6-10,ﾂ Poly(hexamethyle...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(NCCCCCCN[*])CCCCCCCCC([*])=O</td>\n",
       "      <td>1.5400</td>\n",
       "      <td>-888.994809</td>\n",
       "      <td>2.3953</td>\n",
       "      <td>0.9405</td>\n",
       "      <td>-1.2762</td>\n",
       "      <td>2.8724</td>\n",
       "      <td>...</td>\n",
       "      <td>77.280</td>\n",
       "      <td>53.776</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>17.330367</td>\n",
       "      <td>8.685759</td>\n",
       "      <td>3337.163293</td>\n",
       "      <td>1672.543639</td>\n",
       "      <td>646.189004</td>\n",
       "      <td>451.105290</td>\n",
       "      <td>228.019572</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9322</th>\n",
       "      <td>4</td>\n",
       "      <td>Nylon 12, Poly(ﾏ・dodecanamide), Poly(dodecano-...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C([*])CCCCCCCCCCCN[*]</td>\n",
       "      <td>1.5250</td>\n",
       "      <td>-602.344943</td>\n",
       "      <td>-2.8763</td>\n",
       "      <td>0.9801</td>\n",
       "      <td>-0.2105</td>\n",
       "      <td>3.0460</td>\n",
       "      <td>...</td>\n",
       "      <td>55.194</td>\n",
       "      <td>36.808</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>285.874560</td>\n",
       "      <td>143.276680</td>\n",
       "      <td>2391.483503</td>\n",
       "      <td>1198.581001</td>\n",
       "      <td>448.006810</td>\n",
       "      <td>327.777409</td>\n",
       "      <td>161.829608</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9251</th>\n",
       "      <td>4</td>\n",
       "      <td>Nylon 6-12, Poly(hexamethylene dodecanediamide)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(NCCCCCCN[*])CCCCCCCCCCC([*])=O</td>\n",
       "      <td>1.5250</td>\n",
       "      <td>-967.627828</td>\n",
       "      <td>-2.4845</td>\n",
       "      <td>-0.8226</td>\n",
       "      <td>-1.2489</td>\n",
       "      <td>2.8999</td>\n",
       "      <td>...</td>\n",
       "      <td>81.732</td>\n",
       "      <td>58.956</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.880773</td>\n",
       "      <td>0.942620</td>\n",
       "      <td>656.362550</td>\n",
       "      <td>328.960530</td>\n",
       "      <td>682.451803</td>\n",
       "      <td>486.557387</td>\n",
       "      <td>240.222143</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9242</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(methacrylonitrile)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC(C[*])([*])C#N</td>\n",
       "      <td>1.5550</td>\n",
       "      <td>-211.392814</td>\n",
       "      <td>-3.8934</td>\n",
       "      <td>-0.0002</td>\n",
       "      <td>-0.6740</td>\n",
       "      <td>3.9513</td>\n",
       "      <td>...</td>\n",
       "      <td>33.386</td>\n",
       "      <td>3.572</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>56595.808070</td>\n",
       "      <td>69182.573680</td>\n",
       "      <td>34673.422720</td>\n",
       "      <td>146.598993</td>\n",
       "      <td>99.952326</td>\n",
       "      <td>51.683959</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9303</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(butyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCCCOC(C([*])C[*])=O</td>\n",
       "      <td>1.4650</td>\n",
       "      <td>-425.643915</td>\n",
       "      <td>1.9002</td>\n",
       "      <td>3.9482</td>\n",
       "      <td>0.0010</td>\n",
       "      <td>4.3816</td>\n",
       "      <td>...</td>\n",
       "      <td>37.901</td>\n",
       "      <td>18.096</td>\n",
       "      <td>0.000910</td>\n",
       "      <td>92680.799760</td>\n",
       "      <td>46450.433640</td>\n",
       "      <td>5198.150469</td>\n",
       "      <td>2605.246654</td>\n",
       "      <td>278.523663</td>\n",
       "      <td>197.137628</td>\n",
       "      <td>87.799832</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9342</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(isopropyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC(OC(C([*])C[*])=O)C</td>\n",
       "      <td>1.4700</td>\n",
       "      <td>-386.341529</td>\n",
       "      <td>1.8118</td>\n",
       "      <td>3.7057</td>\n",
       "      <td>-1.3010</td>\n",
       "      <td>4.3252</td>\n",
       "      <td>...</td>\n",
       "      <td>35.287</td>\n",
       "      <td>11.983</td>\n",
       "      <td>0.000716</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>12960.625120</td>\n",
       "      <td>6495.699851</td>\n",
       "      <td>246.500937</td>\n",
       "      <td>175.562938</td>\n",
       "      <td>78.912812</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9316</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(cyclohexyl methacrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(OC1CCCCC1)C(C[*])([*])C</td>\n",
       "      <td>1.5100</td>\n",
       "      <td>-542.415036</td>\n",
       "      <td>-0.6223</td>\n",
       "      <td>-1.1504</td>\n",
       "      <td>-1.4848</td>\n",
       "      <td>1.9788</td>\n",
       "      <td>...</td>\n",
       "      <td>44.100</td>\n",
       "      <td>13.810</td>\n",
       "      <td>0.003323</td>\n",
       "      <td>3769.805415</td>\n",
       "      <td>1889.378347</td>\n",
       "      <td>3041.861747</td>\n",
       "      <td>1524.542274</td>\n",
       "      <td>358.603133</td>\n",
       "      <td>254.056176</td>\n",
       "      <td>122.412815</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9301</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(benzyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(OCc1ccccc1)C([*])C[*]</td>\n",
       "      <td>1.5700</td>\n",
       "      <td>-538.757448</td>\n",
       "      <td>-1.0690</td>\n",
       "      <td>3.7744</td>\n",
       "      <td>0.8000</td>\n",
       "      <td>4.0036</td>\n",
       "      <td>...</td>\n",
       "      <td>46.855</td>\n",
       "      <td>19.907</td>\n",
       "      <td>0.002054</td>\n",
       "      <td>11663.226730</td>\n",
       "      <td>5845.460342</td>\n",
       "      <td>8998.460993</td>\n",
       "      <td>4509.913772</td>\n",
       "      <td>340.028262</td>\n",
       "      <td>234.274159</td>\n",
       "      <td>123.830543</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9337</th>\n",
       "      <td>4</td>\n",
       "      <td>Nylon 6, Polyamide 6, Poly(caprolactam), Poly(...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C([*])CCCCCN[*]</td>\n",
       "      <td>1.4950</td>\n",
       "      <td>-366.445850</td>\n",
       "      <td>-2.8408</td>\n",
       "      <td>0.9501</td>\n",
       "      <td>-0.1419</td>\n",
       "      <td>2.9988</td>\n",
       "      <td>...</td>\n",
       "      <td>41.838</td>\n",
       "      <td>21.268</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>85406.896100</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>72935.536690</td>\n",
       "      <td>236.268788</td>\n",
       "      <td>174.049465</td>\n",
       "      <td>81.771056</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9256</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(phenylsulfone), Poly(1,4-biphenyl ether e...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]c1ccc(S(=O)(c2ccc(Oc3ccc(c4ccc(O[*])cc4)cc3...</td>\n",
       "      <td>1.6700</td>\n",
       "      <td>-1624.440128</td>\n",
       "      <td>-3.8047</td>\n",
       "      <td>1.7334</td>\n",
       "      <td>3.2297</td>\n",
       "      <td>5.2831</td>\n",
       "      <td>...</td>\n",
       "      <td>97.114</td>\n",
       "      <td>45.512</td>\n",
       "      <td>0.148317</td>\n",
       "      <td>0.025945</td>\n",
       "      <td>0.013003</td>\n",
       "      <td>2.554749</td>\n",
       "      <td>1.280407</td>\n",
       "      <td>835.354082</td>\n",
       "      <td>515.664838</td>\n",
       "      <td>310.330857</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9262</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(propylene sulfide), Poly(2-methylthiirane)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]CC(S[*])C</td>\n",
       "      <td>1.5950</td>\n",
       "      <td>-517.341425</td>\n",
       "      <td>1.4902</td>\n",
       "      <td>0.7929</td>\n",
       "      <td>0.7181</td>\n",
       "      <td>1.8344</td>\n",
       "      <td>...</td>\n",
       "      <td>28.407</td>\n",
       "      <td>7.497</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>6371.204917</td>\n",
       "      <td>3193.166567</td>\n",
       "      <td>154.416963</td>\n",
       "      <td>114.045773</td>\n",
       "      <td>62.430952</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9297</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(acrylonitrile)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>N#CC([*])C[*]</td>\n",
       "      <td>1.5050</td>\n",
       "      <td>-172.075593</td>\n",
       "      <td>-3.7128</td>\n",
       "      <td>1.2581</td>\n",
       "      <td>-0.0001</td>\n",
       "      <td>3.9201</td>\n",
       "      <td>...</td>\n",
       "      <td>32.068</td>\n",
       "      <td>4.873</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>60225.467630</td>\n",
       "      <td>110.289810</td>\n",
       "      <td>74.700152</td>\n",
       "      <td>35.694899</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9324</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ethyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCOC(C([*])C[*])=O</td>\n",
       "      <td>1.4650</td>\n",
       "      <td>-347.011031</td>\n",
       "      <td>0.9543</td>\n",
       "      <td>4.2152</td>\n",
       "      <td>-0.0008</td>\n",
       "      <td>4.3219</td>\n",
       "      <td>...</td>\n",
       "      <td>33.449</td>\n",
       "      <td>12.916</td>\n",
       "      <td>0.000562</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>25636.303420</td>\n",
       "      <td>12848.587990</td>\n",
       "      <td>207.594022</td>\n",
       "      <td>148.488669</td>\n",
       "      <td>66.132885</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9268</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(tetrahydrofuran), Poly(tetramethylene gly...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]OCCCC[*]</td>\n",
       "      <td>1.4800</td>\n",
       "      <td>-233.679048</td>\n",
       "      <td>0.1447</td>\n",
       "      <td>1.4846</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>1.4917</td>\n",
       "      <td>...</td>\n",
       "      <td>26.614</td>\n",
       "      <td>10.668</td>\n",
       "      <td>0.000216</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>7141.943857</td>\n",
       "      <td>3579.451084</td>\n",
       "      <td>149.060947</td>\n",
       "      <td>122.850328</td>\n",
       "      <td>56.223892</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9320</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ether ether ketone), Poly[(hydroquinone)-...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]Oc1ccc(Oc2ccc(C(c3ccc([*])cc3)=O)cc2)cc1</td>\n",
       "      <td>1.6700</td>\n",
       "      <td>-958.138868</td>\n",
       "      <td>1.7632</td>\n",
       "      <td>-2.8049</td>\n",
       "      <td>1.0847</td>\n",
       "      <td>3.4861</td>\n",
       "      <td>...</td>\n",
       "      <td>77.974</td>\n",
       "      <td>33.261</td>\n",
       "      <td>0.015785</td>\n",
       "      <td>1.084795</td>\n",
       "      <td>0.543685</td>\n",
       "      <td>30.257532</td>\n",
       "      <td>15.164689</td>\n",
       "      <td>595.849942</td>\n",
       "      <td>378.582590</td>\n",
       "      <td>227.833762</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9286</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(2-chlorostyrene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>Clc1c(C([*])C[*])cccc1</td>\n",
       "      <td>1.5950</td>\n",
       "      <td>-770.489229</td>\n",
       "      <td>1.0050</td>\n",
       "      <td>1.3376</td>\n",
       "      <td>0.0361</td>\n",
       "      <td>1.6735</td>\n",
       "      <td>...</td>\n",
       "      <td>40.043</td>\n",
       "      <td>14.166</td>\n",
       "      <td>0.000991</td>\n",
       "      <td>2291.151618</td>\n",
       "      <td>1148.295941</td>\n",
       "      <td>1077.211639</td>\n",
       "      <td>539.884722</td>\n",
       "      <td>283.199498</td>\n",
       "      <td>188.711127</td>\n",
       "      <td>103.304269</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9261</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(propylene glycol)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CC(O[*])C[*]</td>\n",
       "      <td>1.4550</td>\n",
       "      <td>-194.368600</td>\n",
       "      <td>1.1368</td>\n",
       "      <td>-0.6311</td>\n",
       "      <td>0.8039</td>\n",
       "      <td>1.5287</td>\n",
       "      <td>...</td>\n",
       "      <td>24.000</td>\n",
       "      <td>4.555</td>\n",
       "      <td>0.000154</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>77840.330170</td>\n",
       "      <td>39012.579740</td>\n",
       "      <td>118.689894</td>\n",
       "      <td>95.998413</td>\n",
       "      <td>41.961460</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9246</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(N-isopropyl acrylamide)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(NC(C)C)C([*])C[*]</td>\n",
       "      <td>1.5000</td>\n",
       "      <td>-366.491129</td>\n",
       "      <td>-1.2203</td>\n",
       "      <td>2.3182</td>\n",
       "      <td>2.1774</td>\n",
       "      <td>3.4065</td>\n",
       "      <td>...</td>\n",
       "      <td>41.062</td>\n",
       "      <td>14.222</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>51527.982830</td>\n",
       "      <td>231.085837</td>\n",
       "      <td>179.022307</td>\n",
       "      <td>84.827248</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9244</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(methyl methacrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>COC(C(C[*])([*])C)=O</td>\n",
       "      <td>1.4850</td>\n",
       "      <td>-347.008987</td>\n",
       "      <td>-1.9215</td>\n",
       "      <td>-3.8764</td>\n",
       "      <td>0.3891</td>\n",
       "      <td>4.3440</td>\n",
       "      <td>...</td>\n",
       "      <td>32.541</td>\n",
       "      <td>9.025</td>\n",
       "      <td>0.000744</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>97717.989760</td>\n",
       "      <td>48975.008960</td>\n",
       "      <td>202.696327</td>\n",
       "      <td>145.246558</td>\n",
       "      <td>67.064376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9243</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(methyl acrylate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>COC(C([*])C[*])=O</td>\n",
       "      <td>1.4750</td>\n",
       "      <td>-307.688700</td>\n",
       "      <td>3.8292</td>\n",
       "      <td>2.1487</td>\n",
       "      <td>0.0013</td>\n",
       "      <td>4.3909</td>\n",
       "      <td>...</td>\n",
       "      <td>31.223</td>\n",
       "      <td>10.326</td>\n",
       "      <td>0.000430</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>69133.250640</td>\n",
       "      <td>34648.702640</td>\n",
       "      <td>172.844819</td>\n",
       "      <td>116.740118</td>\n",
       "      <td>52.951053</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9258</th>\n",
       "      <td>4</td>\n",
       "      <td>Nylon 6/6, Poly(hexamethylene adipamide), Poly...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C(NCCCCCCN[*])CCCCC([*])=O</td>\n",
       "      <td>1.5300</td>\n",
       "      <td>-731.728546</td>\n",
       "      <td>3.7389</td>\n",
       "      <td>0.5536</td>\n",
       "      <td>3.7918</td>\n",
       "      <td>5.3538</td>\n",
       "      <td>...</td>\n",
       "      <td>68.376</td>\n",
       "      <td>43.416</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1425.026480</td>\n",
       "      <td>714.205079</td>\n",
       "      <td>79100.571500</td>\n",
       "      <td>39644.196610</td>\n",
       "      <td>447.197132</td>\n",
       "      <td>348.098929</td>\n",
       "      <td>173.231332</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9332</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ethylene terephthalate)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]C(c1ccc(C(OCCO[*])=O)cc1)=O</td>\n",
       "      <td>1.5700</td>\n",
       "      <td>-687.971918</td>\n",
       "      <td>-1.9759</td>\n",
       "      <td>-1.0086</td>\n",
       "      <td>1.8245</td>\n",
       "      <td>2.8723</td>\n",
       "      <td>...</td>\n",
       "      <td>57.061</td>\n",
       "      <td>25.828</td>\n",
       "      <td>0.004561</td>\n",
       "      <td>14624.653670</td>\n",
       "      <td>7329.689714</td>\n",
       "      <td>94234.053360</td>\n",
       "      <td>47228.904520</td>\n",
       "      <td>362.873502</td>\n",
       "      <td>227.202327</td>\n",
       "      <td>120.092577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9310</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(caprolactone), Poly(6-hexanolactone)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>O=C([*])CCCCCO[*]</td>\n",
       "      <td>1.4600</td>\n",
       "      <td>-386.307331</td>\n",
       "      <td>-2.9372</td>\n",
       "      <td>1.0257</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>3.1111</td>\n",
       "      <td>...</td>\n",
       "      <td>37.812</td>\n",
       "      <td>17.447</td>\n",
       "      <td>0.000850</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>64946.101610</td>\n",
       "      <td>43610.539250</td>\n",
       "      <td>21857.045520</td>\n",
       "      <td>215.120788</td>\n",
       "      <td>168.540421</td>\n",
       "      <td>74.367964</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9323</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ethersulfone), Poly(1,4-phenylene ether-s...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]c1ccc(S(=O)(c2ccc(Oc3ccc(S(=O)(c4ccc(O[*])c...</td>\n",
       "      <td>1.5500</td>\n",
       "      <td>-2173.003869</td>\n",
       "      <td>-2.3258</td>\n",
       "      <td>4.4944</td>\n",
       "      <td>-4.2389</td>\n",
       "      <td>6.6013</td>\n",
       "      <td>...</td>\n",
       "      <td>108.932</td>\n",
       "      <td>52.760</td>\n",
       "      <td>1.096157</td>\n",
       "      <td>0.186683</td>\n",
       "      <td>0.093563</td>\n",
       "      <td>38.164343</td>\n",
       "      <td>19.127482</td>\n",
       "      <td>855.281188</td>\n",
       "      <td>563.232049</td>\n",
       "      <td>289.066664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9294</th>\n",
       "      <td>4</td>\n",
       "      <td>Polyacetal, Poly(formaldehyde), Polymethylene ...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]CO[*]</td>\n",
       "      <td>1.4950</td>\n",
       "      <td>-115.723964</td>\n",
       "      <td>0.7378</td>\n",
       "      <td>-1.4932</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>1.6655</td>\n",
       "      <td>...</td>\n",
       "      <td>19.936</td>\n",
       "      <td>2.898</td>\n",
       "      <td>0.000063</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>55.054881</td>\n",
       "      <td>40.715981</td>\n",
       "      <td>19.128980</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9311</th>\n",
       "      <td>4</td>\n",
       "      <td>Polychloroprene, Neopreneﾂｮ, Butachlorﾂｮ, Skyp...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>Cl/C(C[*])=C\\C[*]</td>\n",
       "      <td>1.5550</td>\n",
       "      <td>-616.831067</td>\n",
       "      <td>-0.3538</td>\n",
       "      <td>1.7395</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>1.7751</td>\n",
       "      <td>...</td>\n",
       "      <td>28.627</td>\n",
       "      <td>12.569</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>79382.505510</td>\n",
       "      <td>39785.498330</td>\n",
       "      <td>273.382742</td>\n",
       "      <td>137.015940</td>\n",
       "      <td>157.671847</td>\n",
       "      <td>118.605991</td>\n",
       "      <td>61.329509</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9281</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(ethyl-ﾎｱ-chloroacrylate</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>CCOC(C(C[*])([*])Cl)=O</td>\n",
       "      <td>1.5000</td>\n",
       "      <td>-806.607824</td>\n",
       "      <td>0.5737</td>\n",
       "      <td>-2.2851</td>\n",
       "      <td>2.4428</td>\n",
       "      <td>3.3939</td>\n",
       "      <td>...</td>\n",
       "      <td>36.926</td>\n",
       "      <td>13.222</td>\n",
       "      <td>0.001325</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>78707.391390</td>\n",
       "      <td>39447.139760</td>\n",
       "      <td>239.720017</td>\n",
       "      <td>160.809293</td>\n",
       "      <td>76.197263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9344</th>\n",
       "      <td>4</td>\n",
       "      <td>Polylactic acid, Poly(L-lactide), Poly(D,L-lac...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]C(C(O[*])=O)C</td>\n",
       "      <td>1.4700</td>\n",
       "      <td>-268.397278</td>\n",
       "      <td>4.4870</td>\n",
       "      <td>0.5987</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>4.5267</td>\n",
       "      <td>...</td>\n",
       "      <td>28.997</td>\n",
       "      <td>7.736</td>\n",
       "      <td>0.000320</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>60486.076310</td>\n",
       "      <td>122.218952</td>\n",
       "      <td>95.004746</td>\n",
       "      <td>42.703157</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9296</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(acrylic acid), Acrysol, Acumer</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>OC(C([*])C[*])=O</td>\n",
       "      <td>1.5100</td>\n",
       "      <td>-268.397277</td>\n",
       "      <td>-4.4868</td>\n",
       "      <td>0.5987</td>\n",
       "      <td>0.0010</td>\n",
       "      <td>4.5266</td>\n",
       "      <td>...</td>\n",
       "      <td>38.754</td>\n",
       "      <td>13.510</td>\n",
       "      <td>0.001043</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>87844.047470</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>94181.936690</td>\n",
       "      <td>121.592630</td>\n",
       "      <td>91.031164</td>\n",
       "      <td>43.861878</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9295</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(acrylamide)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>NC(C([*])C[*])=O</td>\n",
       "      <td>1.4500</td>\n",
       "      <td>-248.538669</td>\n",
       "      <td>2.7656</td>\n",
       "      <td>2.5775</td>\n",
       "      <td>-0.0001</td>\n",
       "      <td>3.7805</td>\n",
       "      <td>...</td>\n",
       "      <td>38.977</td>\n",
       "      <td>10.163</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>119.584911</td>\n",
       "      <td>90.824176</td>\n",
       "      <td>39.322274</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9275</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(vinylidene fluoride), Solefﾂｮ, Neoflonﾂｮ,...</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>FC(C[*])([*])F</td>\n",
       "      <td>1.4300</td>\n",
       "      <td>-278.307282</td>\n",
       "      <td>1.7350</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>0.9206</td>\n",
       "      <td>1.9641</td>\n",
       "      <td>...</td>\n",
       "      <td>16.822</td>\n",
       "      <td>3.046</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>85190.241910</td>\n",
       "      <td>42696.261680</td>\n",
       "      <td>99.065749</td>\n",
       "      <td>63.503744</td>\n",
       "      <td>26.428555</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9334</th>\n",
       "      <td>4</td>\n",
       "      <td>Polyglycolide, Polyglycolic acid</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>[*]OCC([*])=O</td>\n",
       "      <td>1.5150</td>\n",
       "      <td>-229.038978</td>\n",
       "      <td>2.7584</td>\n",
       "      <td>-1.1033</td>\n",
       "      <td>-0.0003</td>\n",
       "      <td>2.9709</td>\n",
       "      <td>...</td>\n",
       "      <td>28.908</td>\n",
       "      <td>7.087</td>\n",
       "      <td>0.000271</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>88.605525</td>\n",
       "      <td>62.196978</td>\n",
       "      <td>30.215913</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9312</th>\n",
       "      <td>4</td>\n",
       "      <td>Poly(chlorotrifluoroethylene)</td>\n",
       "      <td>PolymerDatabase https://polymerdatabase.com/</td>\n",
       "      <td>FC(C(F)([*])F)([*])Cl</td>\n",
       "      <td>1.4800</td>\n",
       "      <td>-837.115842</td>\n",
       "      <td>0.0091</td>\n",
       "      <td>-0.1961</td>\n",
       "      <td>-2.1168</td>\n",
       "      <td>2.1259</td>\n",
       "      <td>...</td>\n",
       "      <td>19.094</td>\n",
       "      <td>2.909</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>90316.072910</td>\n",
       "      <td>45265.262740</td>\n",
       "      <td>142.912179</td>\n",
       "      <td>96.735050</td>\n",
       "      <td>44.271929</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>44 rows × 240 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      tags                                              title   \n",
       "id                                                              \n",
       "9259     4            Poly(propylene), Poly(1-methylethylene)  \\\n",
       "9338     4   Poly(isobutene), Poly(isobutylene), Butyl rubber   \n",
       "9279     4                                Poly(1,2-butadiene)   \n",
       "9304     4               Poly(ethyl ethylene), Poly(butylene)   \n",
       "9318     4                                Poly(octylethylene)   \n",
       "9340     4                             Poly(isobutylethylene)   \n",
       "9341     4          Polyisoprene, Poly(1-methyl-1-butenylene)   \n",
       "9284     4                  Poly[oxy(hexyloxymethyl)ethylene]   \n",
       "9264     4  Polystyrene, Polyethenylbenzene, Lustrexﾂｮ, St...   \n",
       "9254     4                             Poly(n-octyl acrylate)   \n",
       "9298     4                             Poly(ﾎｱ-methylstyrene)   \n",
       "9241     4  Nylon 6-10, Polyamide 6-10,ﾂ Poly(hexamethyle...   \n",
       "9322     4  Nylon 12, Poly(ﾏ・dodecanamide), Poly(dodecano-...   \n",
       "9251     4    Nylon 6-12, Poly(hexamethylene dodecanediamide)   \n",
       "9242     4                            Poly(methacrylonitrile)   \n",
       "9303     4                               Poly(butyl acrylate)   \n",
       "9342     4                           Poly(isopropyl acrylate)   \n",
       "9316     4                      Poly(cyclohexyl methacrylate)   \n",
       "9301     4                              Poly(benzyl acrylate)   \n",
       "9337     4  Nylon 6, Polyamide 6, Poly(caprolactam), Poly(...   \n",
       "9256     4  Poly(phenylsulfone), Poly(1,4-biphenyl ether e...   \n",
       "9262     4    Poly(propylene sulfide), Poly(2-methylthiirane)   \n",
       "9297     4                                Poly(acrylonitrile)   \n",
       "9324     4                               Poly(ethyl acrylate)   \n",
       "9268     4  Poly(tetrahydrofuran), Poly(tetramethylene gly...   \n",
       "9320     4  Poly(ether ether ketone), Poly[(hydroquinone)-...   \n",
       "9286     4                              Poly(2-chlorostyrene)   \n",
       "9261     4                             Poly(propylene glycol)   \n",
       "9246     4                       Poly(N-isopropyl acrylamide)   \n",
       "9244     4                          Poly(methyl methacrylate)   \n",
       "9243     4                              Poly(methyl acrylate)   \n",
       "9258     4  Nylon 6/6, Poly(hexamethylene adipamide), Poly...   \n",
       "9332     4                       Poly(ethylene terephthalate)   \n",
       "9310     4          Poly(caprolactone), Poly(6-hexanolactone)   \n",
       "9323     4  Poly(ethersulfone), Poly(1,4-phenylene ether-s...   \n",
       "9294     4  Polyacetal, Poly(formaldehyde), Polymethylene ...   \n",
       "9311     4  Polychloroprene, Neopreneﾂｮ, Butachlorﾂｮ, Skyp...   \n",
       "9281     4                       Poly(ethyl-ﾎｱ-chloroacrylate   \n",
       "9344     4  Polylactic acid, Poly(L-lactide), Poly(D,L-lac...   \n",
       "9296     4                Poly(acrylic acid), Acrysol, Acumer   \n",
       "9295     4                                   Poly(acrylamide)   \n",
       "9275     4  Poly(vinylidene fluoride), Solefﾂｮ, Neoflonﾂｮ,...   \n",
       "9334     4                   Polyglycolide, Polyglycolic acid   \n",
       "9312     4                      Poly(chlorotrifluoroethylene)   \n",
       "\n",
       "                                         reference   \n",
       "id                                                   \n",
       "9259  PolymerDatabase https://polymerdatabase.com/  \\\n",
       "9338  PolymerDatabase https://polymerdatabase.com/   \n",
       "9279  PolymerDatabase https://polymerdatabase.com/   \n",
       "9304  PolymerDatabase https://polymerdatabase.com/   \n",
       "9318  PolymerDatabase https://polymerdatabase.com/   \n",
       "9340  PolymerDatabase https://polymerdatabase.com/   \n",
       "9341  PolymerDatabase https://polymerdatabase.com/   \n",
       "9284  PolymerDatabase https://polymerdatabase.com/   \n",
       "9264  PolymerDatabase https://polymerdatabase.com/   \n",
       "9254  PolymerDatabase https://polymerdatabase.com/   \n",
       "9298  PolymerDatabase https://polymerdatabase.com/   \n",
       "9241  PolymerDatabase https://polymerdatabase.com/   \n",
       "9322  PolymerDatabase https://polymerdatabase.com/   \n",
       "9251  PolymerDatabase https://polymerdatabase.com/   \n",
       "9242  PolymerDatabase https://polymerdatabase.com/   \n",
       "9303  PolymerDatabase https://polymerdatabase.com/   \n",
       "9342  PolymerDatabase https://polymerdatabase.com/   \n",
       "9316  PolymerDatabase https://polymerdatabase.com/   \n",
       "9301  PolymerDatabase https://polymerdatabase.com/   \n",
       "9337  PolymerDatabase https://polymerdatabase.com/   \n",
       "9256  PolymerDatabase https://polymerdatabase.com/   \n",
       "9262  PolymerDatabase https://polymerdatabase.com/   \n",
       "9297  PolymerDatabase https://polymerdatabase.com/   \n",
       "9324  PolymerDatabase https://polymerdatabase.com/   \n",
       "9268  PolymerDatabase https://polymerdatabase.com/   \n",
       "9320  PolymerDatabase https://polymerdatabase.com/   \n",
       "9286  PolymerDatabase https://polymerdatabase.com/   \n",
       "9261  PolymerDatabase https://polymerdatabase.com/   \n",
       "9246  PolymerDatabase https://polymerdatabase.com/   \n",
       "9244  PolymerDatabase https://polymerdatabase.com/   \n",
       "9243  PolymerDatabase https://polymerdatabase.com/   \n",
       "9258  PolymerDatabase https://polymerdatabase.com/   \n",
       "9332  PolymerDatabase https://polymerdatabase.com/   \n",
       "9310  PolymerDatabase https://polymerdatabase.com/   \n",
       "9323  PolymerDatabase https://polymerdatabase.com/   \n",
       "9294  PolymerDatabase https://polymerdatabase.com/   \n",
       "9311  PolymerDatabase https://polymerdatabase.com/   \n",
       "9281  PolymerDatabase https://polymerdatabase.com/   \n",
       "9344  PolymerDatabase https://polymerdatabase.com/   \n",
       "9296  PolymerDatabase https://polymerdatabase.com/   \n",
       "9295  PolymerDatabase https://polymerdatabase.com/   \n",
       "9275  PolymerDatabase https://polymerdatabase.com/   \n",
       "9334  PolymerDatabase https://polymerdatabase.com/   \n",
       "9312  PolymerDatabase https://polymerdatabase.com/   \n",
       "\n",
       "                                                 SMILES  Experimental n   \n",
       "id                                                                        \n",
       "9259                                        CC([*])C[*]          1.4850  \\\n",
       "9338                                     [*]C(C)(C)C[*]          1.5075   \n",
       "9279                                      [*]CC(C=C)[*]          1.5400   \n",
       "9304                                       CCC([*])C[*]          1.5000   \n",
       "9318                                 CCCCCCCCC([*])C[*]          1.4700   \n",
       "9340                                   CC(C)CC([*])C[*]          1.4650   \n",
       "9341                                   [*]C/C=C(C[*])\\C          1.5150   \n",
       "9284                                CCCCCCOCC([*])OC[*]          1.4700   \n",
       "9264                                 [*]CC([*])c1ccccc1          1.5250   \n",
       "9254                           CCCCCCCCOC(C([*])C[*])=O          1.4600   \n",
       "9298                              CC(C[*])([*])c1ccccc1          1.5900   \n",
       "9241                   O=C(NCCCCCCN[*])CCCCCCCCC([*])=O          1.5400   \n",
       "9322                            O=C([*])CCCCCCCCCCCN[*]          1.5250   \n",
       "9251                 O=C(NCCCCCCN[*])CCCCCCCCCCC([*])=O          1.5250   \n",
       "9242                                   CC(C[*])([*])C#N          1.5550   \n",
       "9303                               CCCCOC(C([*])C[*])=O          1.4650   \n",
       "9342                              CC(OC(C([*])C[*])=O)C          1.4700   \n",
       "9316                        O=C(OC1CCCCC1)C(C[*])([*])C          1.5100   \n",
       "9301                          O=C(OCc1ccccc1)C([*])C[*]          1.5700   \n",
       "9337                                  O=C([*])CCCCCN[*]          1.4950   \n",
       "9256  [*]c1ccc(S(=O)(c2ccc(Oc3ccc(c4ccc(O[*])cc4)cc3...          1.6700   \n",
       "9262                                       [*]CC(S[*])C          1.5950   \n",
       "9297                                      N#CC([*])C[*]          1.5050   \n",
       "9324                                 CCOC(C([*])C[*])=O          1.4650   \n",
       "9268                                        [*]OCCCC[*]          1.4800   \n",
       "9320        [*]Oc1ccc(Oc2ccc(C(c3ccc([*])cc3)=O)cc2)cc1          1.6700   \n",
       "9286                             Clc1c(C([*])C[*])cccc1          1.5950   \n",
       "9261                                       CC(O[*])C[*]          1.4550   \n",
       "9246                              O=C(NC(C)C)C([*])C[*]          1.5000   \n",
       "9244                               COC(C(C[*])([*])C)=O          1.4850   \n",
       "9243                                  COC(C([*])C[*])=O          1.4750   \n",
       "9258                       O=C(NCCCCCCN[*])CCCCC([*])=O          1.5300   \n",
       "9332                     [*]C(c1ccc(C(OCCO[*])=O)cc1)=O          1.5700   \n",
       "9310                                  O=C([*])CCCCCO[*]          1.4600   \n",
       "9323  [*]c1ccc(S(=O)(c2ccc(Oc3ccc(S(=O)(c4ccc(O[*])c...          1.5500   \n",
       "9294                                           [*]CO[*]          1.4950   \n",
       "9311                                  Cl/C(C[*])=C\\C[*]          1.5550   \n",
       "9281                             CCOC(C(C[*])([*])Cl)=O          1.5000   \n",
       "9344                                   [*]C(C(O[*])=O)C          1.4700   \n",
       "9296                                   OC(C([*])C[*])=O          1.5100   \n",
       "9295                                   NC(C([*])C[*])=O          1.4500   \n",
       "9275                                     FC(C[*])([*])F          1.4300   \n",
       "9334                                      [*]OCC([*])=O          1.5150   \n",
       "9312                              FC(C(F)([*])F)([*])Cl          1.4800   \n",
       "\n",
       "       DFT_energy  DFT_dipoleX  DFT_dipoleY  DFT_dipoleZ  DFT_dipoleTot  ...   \n",
       "id                                                                       ...   \n",
       "9259  -119.155360       0.0000       0.0493       0.0000         0.0493  ...  \\\n",
       "9338  -158.472765       0.0000       0.0000      -0.0768         0.0768  ...   \n",
       "9279  -157.232796      -0.3333       0.0169      -0.0949         0.3469  ...   \n",
       "9304  -158.471954       0.0000       0.0000       0.0000         0.0000  ...   \n",
       "9318  -394.371020       0.0000       0.0000       0.0000         0.0000  ...   \n",
       "9340  -237.104290       0.0146       0.0311      -0.0695         0.0776  ...   \n",
       "9341  -196.556298       0.0851       0.2494       0.0000         0.2635  ...   \n",
       "9284  -505.457096       0.1800      -0.1464       0.0000         0.2320  ...   \n",
       "9264  -310.895081      -0.2966       0.0000      -0.0073         0.2967  ...   \n",
       "9254  -582.920007       2.6713       3.3731      -0.9982         4.4170  ...   \n",
       "9298  -350.210927       0.2814      -0.0381       0.0000         0.2840  ...   \n",
       "9241  -888.994809       2.3953       0.9405      -1.2762         2.8724  ...   \n",
       "9322  -602.344943      -2.8763       0.9801      -0.2105         3.0460  ...   \n",
       "9251  -967.627828      -2.4845      -0.8226      -1.2489         2.8999  ...   \n",
       "9242  -211.392814      -3.8934      -0.0002      -0.6740         3.9513  ...   \n",
       "9303  -425.643915       1.9002       3.9482       0.0010         4.3816  ...   \n",
       "9342  -386.341529       1.8118       3.7057      -1.3010         4.3252  ...   \n",
       "9316  -542.415036      -0.6223      -1.1504      -1.4848         1.9788  ...   \n",
       "9301  -538.757448      -1.0690       3.7744       0.8000         4.0036  ...   \n",
       "9337  -366.445850      -2.8408       0.9501      -0.1419         2.9988  ...   \n",
       "9256 -1624.440128      -3.8047       1.7334       3.2297         5.2831  ...   \n",
       "9262  -517.341425       1.4902       0.7929       0.7181         1.8344  ...   \n",
       "9297  -172.075593      -3.7128       1.2581      -0.0001         3.9201  ...   \n",
       "9324  -347.011031       0.9543       4.2152      -0.0008         4.3219  ...   \n",
       "9268  -233.679048       0.1447       1.4846       0.0000         1.4917  ...   \n",
       "9320  -958.138868       1.7632      -2.8049       1.0847         3.4861  ...   \n",
       "9286  -770.489229       1.0050       1.3376       0.0361         1.6735  ...   \n",
       "9261  -194.368600       1.1368      -0.6311       0.8039         1.5287  ...   \n",
       "9246  -366.491129      -1.2203       2.3182       2.1774         3.4065  ...   \n",
       "9244  -347.008987      -1.9215      -3.8764       0.3891         4.3440  ...   \n",
       "9243  -307.688700       3.8292       2.1487       0.0013         4.3909  ...   \n",
       "9258  -731.728546       3.7389       0.5536       3.7918         5.3538  ...   \n",
       "9332  -687.971918      -1.9759      -1.0086       1.8245         2.8723  ...   \n",
       "9310  -386.307331      -2.9372       1.0257       0.0000         3.1111  ...   \n",
       "9323 -2173.003869      -2.3258       4.4944      -4.2389         6.6013  ...   \n",
       "9294  -115.723964       0.7378      -1.4932       0.0000         1.6655  ...   \n",
       "9311  -616.831067      -0.3538       1.7395       0.0000         1.7751  ...   \n",
       "9281  -806.607824       0.5737      -2.2851       2.4428         3.3939  ...   \n",
       "9344  -268.397278       4.4870       0.5987       0.0000         4.5267  ...   \n",
       "9296  -268.397277      -4.4868       0.5987       0.0010         4.5266  ...   \n",
       "9295  -248.538669       2.7656       2.5775      -0.0001         3.7805  ...   \n",
       "9275  -278.307282       1.7350       0.0000       0.9206         1.9641  ...   \n",
       "9334  -229.038978       2.7584      -1.1033      -0.0003         2.9709  ...   \n",
       "9312  -837.115842       0.0091      -0.1961      -2.1168         2.1259  ...   \n",
       "\n",
       "      JR_EnthalpyVap  JR_EnthalpyFus  JR_LiquidVisco  JR_CrystalSolub_1   \n",
       "id                                                                        \n",
       "9259          21.590           3.367        0.000109           0.000000  \\\n",
       "9338          22.908           2.066        0.000216           0.000000   \n",
       "9279          23.146           4.677        0.000145           0.000000   \n",
       "9304          23.816           5.957        0.000163           0.000000   \n",
       "9318          37.172          21.497        0.000824         483.130880   \n",
       "9340          27.880           7.614        0.000307       58548.536990   \n",
       "9341          26.468          10.962        0.000000           0.000000   \n",
       "9284          39.766          21.283        0.000867       29162.115030   \n",
       "9264          34.996          10.358        0.000608       20595.275890   \n",
       "9254          46.805          28.456        0.002089        1298.601341   \n",
       "9298          36.314           9.057        0.001026        8084.260712   \n",
       "9241          77.280          53.776        0.000000          17.330367   \n",
       "9322          55.194          36.808        0.000000         285.874560   \n",
       "9251          81.732          58.956        0.000000           1.880773   \n",
       "9242          33.386           3.572        0.000000           0.000000   \n",
       "9303          37.901          18.096        0.000910       92680.799760   \n",
       "9342          35.287          11.983        0.000716           0.000000   \n",
       "9316          44.100          13.810        0.003323        3769.805415   \n",
       "9301          46.855          19.907        0.002054       11663.226730   \n",
       "9337          41.838          21.268        0.000000           0.000000   \n",
       "9256          97.114          45.512        0.148317           0.025945   \n",
       "9262          28.407           7.497        0.000000           0.000000   \n",
       "9297          32.068           4.873        0.000000           0.000000   \n",
       "9324          33.449          12.916        0.000562           0.000000   \n",
       "9268          26.614          10.668        0.000216           0.000000   \n",
       "9320          77.974          33.261        0.015785           1.084795   \n",
       "9286          40.043          14.166        0.000991        2291.151618   \n",
       "9261          24.000           4.555        0.000154           0.000000   \n",
       "9246          41.062          14.222        0.000000           0.000000   \n",
       "9244          32.541           9.025        0.000744           0.000000   \n",
       "9243          31.223          10.326        0.000430           0.000000   \n",
       "9258          68.376          43.416        0.000000        1425.026480   \n",
       "9332          57.061          25.828        0.004561       14624.653670   \n",
       "9310          37.812          17.447        0.000850           0.000000   \n",
       "9323         108.932          52.760        1.096157           0.186683   \n",
       "9294          19.936           2.898        0.000063           0.000000   \n",
       "9311          28.627          12.569        0.000000       79382.505510   \n",
       "9281          36.926          13.222        0.001325           0.000000   \n",
       "9344          28.997           7.736        0.000320           0.000000   \n",
       "9296          38.754          13.510        0.001043           0.000000   \n",
       "9295          38.977          10.163        0.000000           0.000000   \n",
       "9275          16.822           3.046        0.000000           0.000000   \n",
       "9334          28.908           7.087        0.000271           0.000000   \n",
       "9312          19.094           2.909        0.000000           0.000000   \n",
       "\n",
       "      JR_CrystalSolub_2  JR_AmorphSolub_1  JR_AmorphSolub_2   DFTMD_vol   \n",
       "id                                                                        \n",
       "9259           0.000000      20020.439760      10033.988820  118.891063  \\\n",
       "9338       67410.071580      44772.610010      22439.460550  148.976413   \n",
       "9279           0.000000       8887.086993       4454.094545  143.262170   \n",
       "9304           0.000000       2292.648030       1149.045924  148.506056   \n",
       "9318         242.139029          7.644375          3.831263  368.858948   \n",
       "9340       29343.779290        426.397540        213.705003  218.652426   \n",
       "9341       70594.076920        112.768146         56.517955  167.521892   \n",
       "9284       14615.679760       4929.827086       2470.766400  382.419404   \n",
       "9264       10322.089350       3293.740889       1650.780884  249.156258   \n",
       "9254         650.842414        430.439444        215.730754  422.136017   \n",
       "9298        4051.728262       3740.404322       1874.642895  270.678915   \n",
       "9241           8.685759       3337.163293       1672.543639  646.189004   \n",
       "9322         143.276680       2391.483503       1198.581001  448.006810   \n",
       "9251           0.942620        656.362550        328.960530  682.451803   \n",
       "9242       56595.808070      69182.573680      34673.422720  146.598993   \n",
       "9303       46450.433640       5198.150469       2605.246654  278.523663   \n",
       "9342           0.000000      12960.625120       6495.699851  246.500937   \n",
       "9316        1889.378347       3041.861747       1524.542274  358.603133   \n",
       "9301        5845.460342       8998.460993       4509.913772  340.028262   \n",
       "9337       85406.896100          0.000000      72935.536690  236.268788   \n",
       "9256           0.013003          2.554749          1.280407  835.354082   \n",
       "9262           0.000000       6371.204917       3193.166567  154.416963   \n",
       "9297           0.000000          0.000000      60225.467630  110.289810   \n",
       "9324           0.000000      25636.303420      12848.587990  207.594022   \n",
       "9268           0.000000       7141.943857       3579.451084  149.060947   \n",
       "9320           0.543685         30.257532         15.164689  595.849942   \n",
       "9286        1148.295941       1077.211639        539.884722  283.199498   \n",
       "9261           0.000000      77840.330170      39012.579740  118.689894   \n",
       "9246           0.000000          0.000000      51527.982830  231.085837   \n",
       "9244           0.000000      97717.989760      48975.008960  202.696327   \n",
       "9243           0.000000      69133.250640      34648.702640  172.844819   \n",
       "9258         714.205079      79100.571500      39644.196610  447.197132   \n",
       "9332        7329.689714      94234.053360      47228.904520  362.873502   \n",
       "9310       64946.101610      43610.539250      21857.045520  215.120788   \n",
       "9323           0.093563         38.164343         19.127482  855.281188   \n",
       "9294           0.000000          0.000000          0.000000   55.054881   \n",
       "9311       39785.498330        273.382742        137.015940  157.671847   \n",
       "9281           0.000000      78707.391390      39447.139760  239.720017   \n",
       "9344           0.000000          0.000000      60486.076310  122.218952   \n",
       "9296       87844.047470          0.000000      94181.936690  121.592630   \n",
       "9295           0.000000          0.000000          0.000000  119.584911   \n",
       "9275           0.000000      85190.241910      42696.261680   99.065749   \n",
       "9334           0.000000          0.000000          0.000000   88.605525   \n",
       "9312           0.000000      90316.072910      45265.262740  142.912179   \n",
       "\n",
       "      Experimental_volume  Experimental_alpha  \n",
       "id                                             \n",
       "9259            80.811553           37.312942  \n",
       "9338           106.517323           51.111260  \n",
       "9279            98.740462           49.910206  \n",
       "9304           108.501348           51.411865  \n",
       "9318           269.216227          121.008510  \n",
       "9340           167.429924           74.568814  \n",
       "9341           125.032580           60.742077  \n",
       "9284           270.988458          121.805100  \n",
       "9264           164.771397           81.350605  \n",
       "9254           312.358465          137.827252  \n",
       "9298           183.467880           99.747715  \n",
       "9241           451.105290          228.019572  \n",
       "9322           327.777409          161.829608  \n",
       "9251           486.557387          240.222143  \n",
       "9242            99.952326           51.683959  \n",
       "9303           197.137628           87.799832  \n",
       "9342           175.562938           78.912812  \n",
       "9316           254.056176          122.412815  \n",
       "9301           234.274159          123.830543  \n",
       "9337           174.049465           81.771056  \n",
       "9256           515.664838          310.330857  \n",
       "9262           114.045773           62.430952  \n",
       "9297            74.700152           35.694899  \n",
       "9324           148.488669           66.132885  \n",
       "9268           122.850328           56.223892  \n",
       "9320           378.582590          227.833762  \n",
       "9286           188.711127          103.304269  \n",
       "9261            95.998413           41.961460  \n",
       "9246           179.022307           84.827248  \n",
       "9244           145.246558           67.064376  \n",
       "9243           116.740118           52.951053  \n",
       "9258           348.098929          173.231332  \n",
       "9332           227.202327          120.092577  \n",
       "9310           168.540421           74.367964  \n",
       "9323           563.232049          289.066664  \n",
       "9294            40.715981           19.128980  \n",
       "9311           118.605991           61.329509  \n",
       "9281           160.809293           76.197263  \n",
       "9344            95.004746           42.703157  \n",
       "9296            91.031164           43.861878  \n",
       "9295            90.824176           39.322274  \n",
       "9275            63.503744           26.428555  \n",
       "9334            62.196978           30.215913  \n",
       "9312            96.735050           44.271929  \n",
       "\n",
       "[44 rows x 240 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "path=\"data/forpub2.csv\"\n",
    "original_df=pd.read_csv(path,index_col=0)\n",
    "dataset_df=original_df\n",
    "dataset_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "from reg_utils.regression import AutoBoruta\n",
    "autoboruta=AutoBoruta()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "col_list=list(dataset_df.drop(columns=['tags','title','reference','SMILES','Experimental n']).columns)\n",
    "\n",
    "import random\n",
    "random.seed(0)\n",
    "r_col_list10=random.sample(col_list,10)\n",
    "r_col_list20=random.sample(col_list,20)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "from sklearn.linear_model import RidgeCV,LassoCV\n",
    "from sklearn.svm import SVR\n",
    "from sklearn.ensemble import GradientBoostingRegressor,RandomForestRegressor\n",
    "from sklearn.gaussian_process import GaussianProcessRegressor\n",
    "from sklearn.gaussian_process.kernels import RBF, WhiteKernel\n",
    "\n",
    "dataset_dict={\n",
    "    \"Dataset\":dataset_df,\n",
    "}\n",
    "cv_dict={\n",
    "\"Random CV\":True,\n",
    "}\n",
    "descriptor_dict={\n",
    "    \"All\":[],\n",
    "    \"Random-10\":r_col_list10,\n",
    "    \"Random-20\":r_col_list20,\n",
    "    \"Boruta\":[],\n",
    "    \"GPT-4\":[\"DFT_energy\", \"DFT_HOMO\", \"DFT_LUMO\", \"DFT_dipoleTot\", \"rdkit_MolWt\", \"rdkit_NumValenceElectrons\", \"rdkit_NumAromaticRings\", \"rdkit_NumAliphaticRings\", \"DFTMD_vol\", \"rdkit_HeavyAtomMolWt\", \"rdkit_MaxAbsPartialCharge\", \"rdkit_MolLogP\", \"JR_BoilingPoint\", \"JR_EnthalpyForm\"],\n",
    "}\n",
    "model_dict={\n",
    "    \"Ridge\":RidgeCV(),\n",
    "    \"Lasso\":LassoCV(),\n",
    "    \"SVR\":SVR(),\n",
    "    \"GPR\":GaussianProcessRegressor(kernel=RBF()+WhiteKernel()),\n",
    "    \"RFR\":RandomForestRegressor(n_jobs=-1),\n",
    "    \"GBR\":GradientBoostingRegressor(),\n",
    "}"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('Dataset', 'Random CV', 'All', 'Ridge')\n",
      "('Dataset', 'Random CV', 'All', 'Lasso')\n",
      "('Dataset', 'Random CV', 'All', 'SVR')\n",
      "('Dataset', 'Random CV', 'All', 'GPR')\n",
      "('Dataset', 'Random CV', 'All', 'RFR')\n",
      "('Dataset', 'Random CV', 'All', 'GBR')\n",
      "('Dataset', 'Random CV', 'Random-10', 'Ridge')\n",
      "('Dataset', 'Random CV', 'Random-10', 'Lasso')\n",
      "('Dataset', 'Random CV', 'Random-10', 'SVR')\n",
      "('Dataset', 'Random CV', 'Random-10', 'GPR')\n",
      "('Dataset', 'Random CV', 'Random-10', 'RFR')\n",
      "('Dataset', 'Random CV', 'Random-10', 'GBR')\n",
      "('Dataset', 'Random CV', 'Random-20', 'Ridge')\n",
      "('Dataset', 'Random CV', 'Random-20', 'Lasso')\n",
      "('Dataset', 'Random CV', 'Random-20', 'SVR')\n",
      "('Dataset', 'Random CV', 'Random-20', 'GPR')\n",
      "('Dataset', 'Random CV', 'Random-20', 'RFR')\n",
      "('Dataset', 'Random CV', 'Random-20', 'GBR')\n",
      "Boruta selected features:  (9259, 9338, 9279, 9318, 9340, 9341, 9284, 9264, 9298, 9241, 9322, 9251, 9242, 9303, 9342, 9316, 9337, 9256, 9262, 9297, 9324, 9320, 9246, 9244, 9243, 9258, 9332, 9310, 9323, 9311, 9281, 9296, 9295, 9275, 9312) ['DFT_HOMO', 'rdkit_SMR_VSA10', 'rdkit_EState_VSA7', 'rdkit_VSA_EState6', 'rdkit_FractionCSP3', 'JR_GibbsEnergy']\n",
      "Boruta selected features:  (9259, 9304, 9318, 9340, 9341, 9284, 9264, 9254, 9298, 9241, 9251, 9242, 9303, 9342, 9316, 9301, 9337, 9262, 9297, 9324, 9268, 9286, 9261, 9244, 9258, 9310, 9294, 9311, 9281, 9344, 9296, 9295, 9275, 9334, 9312) ['DFT_HOMO', 'rdkit_BertzCT', 'rdkit_EState_VSA8', 'rdkit_FractionCSP3', 'JR_EnthalpyForm', 'JR_GibbsEnergy']\n",
      "Boruta selected features:  (9338, 9279, 9304, 9318, 9284, 9264, 9254, 9298, 9241, 9322, 9251, 9242, 9303, 9316, 9301, 9337, 9256, 9262, 9324, 9268, 9320, 9286, 9261, 9246, 9244, 9243, 9332, 9323, 9294, 9311, 9281, 9344, 9295, 9275, 9334) ['DFT_HOMO', 'rdkit_BertzCT', 'rdkit_SMR_VSA10', 'rdkit_SMR_VSA7', 'rdkit_SlogP_VSA6', 'rdkit_VSA_EState6', 'rdkit_FractionCSP3', 'JR_GibbsEnergy']\n",
      "Boruta selected features:  (9259, 9338, 9279, 9304, 9318, 9340, 9341, 9284, 9264, 9254, 9322, 9251, 9342, 9316, 9301, 9337, 9256, 9262, 9297, 9268, 9320, 9286, 9261, 9246, 9244, 9243, 9258, 9332, 9310, 9323, 9294, 9281, 9344, 9296, 9334, 9312) ['DFT_HOMO', 'rdkit_BertzCT', 'rdkit_SMR_VSA10', 'rdkit_SMR_VSA7', 'rdkit_SlogP_VSA6', 'rdkit_EState_VSA7', 'rdkit_FractionCSP3']\n",
      "Boruta selected features:  (9259, 9338, 9279, 9304, 9340, 9341, 9254, 9298, 9241, 9322, 9242, 9303, 9342, 9301, 9256, 9297, 9324, 9268, 9320, 9286, 9261, 9246, 9243, 9258, 9332, 9310, 9323, 9294, 9311, 9344, 9296, 9295, 9275, 9334, 9312) ['DFT_HOMO', 'rdkit_BertzCT', 'rdkit_SMR_VSA7', 'rdkit_SlogP_VSA6', 'rdkit_VSA_EState6', 'rdkit_FractionCSP3', 'JR_GibbsEnergy']\n",
      "('Dataset', 'Random CV', 'Boruta', 'Ridge')\n",
      "('Dataset', 'Random CV', 'Boruta', 'Lasso')\n",
      "('Dataset', 'Random CV', 'Boruta', 'SVR')\n",
      "('Dataset', 'Random CV', 'Boruta', 'GPR')\n",
      "('Dataset', 'Random CV', 'Boruta', 'RFR')\n",
      "('Dataset', 'Random CV', 'Boruta', 'GBR')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'Ridge')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'Lasso')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'SVR')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'GPR')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'RFR')\n",
      "('Dataset', 'Random CV', 'GPT-4', 'GBR')\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "['data/202305201150.pkl']"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import joblib\n",
    "import datetime\n",
    "res_dict={}\n",
    "k=5\n",
    "for dataset_name,dataset in dataset_dict.items():\n",
    "    for cv_name,cv in cv_dict.items():\n",
    "        for descriptor_name,descriptor in (descriptor_dict.items()):\n",
    "            for model_name,model in model_dict.items():\n",
    "                if descriptor_name==\"Boruta\":\n",
    "                    do_boruta=True\n",
    "                else:\n",
    "                    do_boruta=False\n",
    "                res_dict[(dataset_name,cv_name,descriptor_name,model_name)]=auto_evaluation(dataset, model, \n",
    "                                                                                            random_CV=cv,\n",
    "                                                                                              selected_descriptors=descriptor,\n",
    "                                                                                              autoboruta=autoboruta,\n",
    "                                                                                              do_boruta=do_boruta,\n",
    "                                                                                              k=k)\n",
    "                print((dataset_name,cv_name,descriptor_name,model_name))\n",
    "\n",
    "today=datetime.datetime.now()\n",
    "today_str=today.strftime('%Y%m%d%H%M')\n",
    "joblib.dump(res_dict,f\"data/{today_str}.pkl\")"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Descriptor selection by Lasso, Boruta, etc"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['DFT_energy',\n",
       " 'DFT_HOMO',\n",
       " 'DFT_LUMO',\n",
       " 'DFT_dipoleTot',\n",
       " 'rdkit_MolWt',\n",
       " 'rdkit_NumValenceElectrons',\n",
       " 'rdkit_NumAromaticRings',\n",
       " 'rdkit_NumAliphaticRings',\n",
       " 'DFTMD_vol',\n",
       " 'rdkit_HeavyAtomMolWt',\n",
       " 'rdkit_MolLogP',\n",
       " 'JR_BoilingPoint',\n",
       " 'JR_EnthalpyForm']"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from reg_utils.regression import prepare_X_and_y    \n",
    "from reg_utils.regression import prepare_pipeline\n",
    "\n",
    "X, y = prepare_X_and_y(dataset_df)\n",
    "X=X[descriptor_dict[\"GPT-4\"]]\n",
    "\n",
    "model=prepare_pipeline(LassoCV())\n",
    "model.fit(X,y)\n",
    "coeff=model[-1].coef_\n",
    "\n",
    "lasso_features=[col for col,coef in zip(X.columns,coeff) if coef!=0]\n",
    "lasso_features"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['DFT_dipoleX',\n",
       " 'DFT_dipoleY',\n",
       " 'DFT_LUMO',\n",
       " 'rdkit_qed',\n",
       " 'rdkit_BalabanJ',\n",
       " 'rdkit_SMR_VSA4',\n",
       " 'rdkit_SMR_VSA7',\n",
       " 'rdkit_SlogP_VSA12',\n",
       " 'rdkit_SlogP_VSA8',\n",
       " 'rdkit_EState_VSA7',\n",
       " 'rdkit_EState_VSA8',\n",
       " 'rdkit_VSA_EState3',\n",
       " 'rdkit_FractionCSP3',\n",
       " 'rdkit_fr_Al_COO',\n",
       " 'rdkit_fr_COO',\n",
       " 'rdkit_fr_COO2',\n",
       " 'rdkit_fr_NH2',\n",
       " 'rdkit_fr_priamide',\n",
       " 'JR_CriticalTemp',\n",
       " 'JR_GibbsEnergy']"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "X, y = prepare_X_and_y(dataset_df)\n",
    "X=X\n",
    "\n",
    "model=prepare_pipeline(LassoCV())\n",
    "model.fit(X,y)\n",
    "coeff=model[-1].coef_\n",
    "\n",
    "lasso_features=[col for col,coef in zip(X.columns,coeff) if coef!=0]\n",
    "lasso_features"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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