MOEA_Case.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "2f7b8bc6",
   "metadata": {},
   "outputs": [],
   "source": [
    "# pymoo dependencies\n",
    "from pymoo.core.problem import ElementwiseProblem\n",
    "from pymoo.algorithms.moo.unsga3 import UNSGA3\n",
    "from pymoo.core.problem import Problem, ElementwiseProblem\n",
    "from pymoo.operators.crossover.pntx import TwoPointCrossover\n",
    "from pymoo.operators.mutation.bitflip import BitflipMutation\n",
    "from pymoo.operators.sampling.rnd import BinaryRandomSampling\n",
    "from pymoo.optimize import minimize\n",
    "from pymoo.core.callback import Callback\n",
    "from pymoo.util.ref_dirs import get_reference_directions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "22794ac1",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import torch\n",
    "from torch import nn\n",
    "import torch.nn.functional as F\n",
    "from torch.autograd import Variable\n",
    "import time\n",
    "from botorch.utils.multi_objective.pareto import is_non_dominated\n",
    "from botorch.utils.multi_objective.hypervolume import Hypervolume"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "61a5d7f2",
   "metadata": {},
   "outputs": [],
   "source": [
    "from tensorflow.keras.models import load_model"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "4e465f7f",
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "os.chdir('./sources')\n",
    "from Cal_SA import SA_score\n",
    "from Cal_TC import pre_TC\n",
    "from utility import Initial_X,cover_torch,cover_numpy,X_info"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "4560ce05",
   "metadata": {},
   "outputs": [],
   "source": [
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "68b801e8",
   "metadata": {},
   "outputs": [],
   "source": [
    "def optimize_nsga3(Problem,N_BATCH, pop_size, # must haves\n",
    "                            ref_num=10, # as a rule of thumb, pop_size>ref_num,\n",
    "                            random_state=np.random.randint(0, 1000000, (1,)).item(), verbose=False):\n",
    "    print(\"Optimizing with NSGA-III\")\n",
    "    t0 = time.time()\n",
    "    ref_point0=Problem.ref_point\n",
    "    # some initializing\n",
    "    hv=Hypervolume(ref_point=-ref_point0) # sets the hv based on problem, flip since BoTorch takes maximisation\n",
    "    hvs = [] # create a blank array to append the scores at each batch/iteration for that run\n",
    "     # define a pymoo problem class\n",
    "    class MyProblem(ElementwiseProblem):\n",
    "        def __init__(self):\n",
    "            super().__init__(n_var=Problem.n_var,n_obj=Problem.n_obj,xl=np.full(Problem.n_var,0),xu=np.full(Problem.n_var,1))\n",
    "\n",
    "        def _evaluate(self, X, out, *args, **kwargs):\n",
    "            # base input/output from torch class\n",
    "            X1=np.array(X).astype(int).reshape(-1,Problem.n_var)\n",
    "            res_=Problem.evaluate(X1)\n",
    "            out[\"F\"] = -1*cover_numpy(res_) # flip since botorch assumes maximisation vs pymoo minimization\n",
    "   # define a Call_back\n",
    "    class MyCallback(Callback):\n",
    "        def __init__(self) -> None:\n",
    "            super().__init__()\n",
    "            self.data[\"best\"] = []\n",
    "            self.data[\"full\"] = []\n",
    "        def notify(self, algorithm):\n",
    "            self.data[\"best\"].append(algorithm.pop.get(\"F\").min())\n",
    "            self.data[\"full\"].append(algorithm.pop.get(\"F\"))\n",
    "    \n",
    "    ##########  \n",
    "    pymooproblem = MyProblem()\n",
    "    # create the reference directions to be used for the optimization\n",
    "    ref_dirs = get_reference_directions(\"energy\", Problem.n_obj, ref_num, seed=random_state)\n",
    "    algorithm =  UNSGA3(\n",
    "    pop_size=pop_size,\n",
    "    sampling=BinaryRandomSampling(),\n",
    "    crossover=TwoPointCrossover(),\n",
    "    mutation=BitflipMutation(),\n",
    "    ref_dirs=ref_dirs,\n",
    "    eliminate_duplicates=True)\n",
    "\n",
    "    res = minimize(pymooproblem,\n",
    "                   algorithm,\n",
    "                   seed=random_state, \n",
    "                   termination=('n_gen', N_BATCH+1),\n",
    "                   callback=MyCallback(),\n",
    "                   verbose=verbose, \n",
    "                   save_history=True)\n",
    "    ##########\n",
    "    t1 = time.time()\n",
    "    print(f\"Time taken in total: {t1-t0:>4.2f}s.\")\n",
    "    # convert population data into tensor form\n",
    "#     initial data\n",
    "    train_x = torch.tensor(res.history[0].pop.get(\"X\").tolist())\n",
    "    train_obj = Problem.evaluate(train_x)\n",
    "    pareto_mask = is_non_dominated(train_obj) # check for 2nd criteria: non-dominated, meaning new pareto optimal\n",
    "    pareto_y = train_obj[pareto_mask] # take only points that fit the 2nd check\n",
    "    volume = hv.compute(pareto_y) # compute change in HV with new pareto optimal wrt to original ref point\n",
    "    hvs.append(volume)\n",
    "    # population at each iteration\n",
    "    for i in range(1,N_BATCH+1): # don't forget we did +1 for total iterations\n",
    "        new_x = torch.tensor(res.history[i].pop.get(\"X\").tolist())\n",
    "        new_obj = Problem.evaluate(new_x)\n",
    "        train_x = torch.cat([train_x, new_x])\n",
    "        train_obj = torch.cat([train_obj, new_obj])\n",
    "        pareto_mask = is_non_dominated(train_obj) # check for 2nd criteria: non-dominated, meaning new pareto optimal\n",
    "        pareto_y = train_obj[pareto_mask] # take only points that fit the 2nd check\n",
    "        volume = hv.compute(pareto_y) # compute change in HV with new pareto optimal wrt to original ref point\n",
    "        hvs.append(volume)\n",
    "    ##########\n",
    "    return hvs, torch.hstack([train_x, train_obj]).cpu().numpy()    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "de1c2ac8",
   "metadata": {},
   "outputs": [],
   "source": [
    "TC_model=load_model(r\"TC_DNN.h5\",compile=False)\n",
    "df=pd.read_csv(r'smi.csv')\n",
    "chromosome=df[\"chromosome\"]\n",
    "selected_cor=pd.read_csv(r'select_keys.csv',index_col=0)\n",
    "selected_keys=np.array(selected_cor[\"key\"])\n",
    "selected_Corr_df=np.array(selected_cor[\"Index\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "dcbf48ff",
   "metadata": {},
   "outputs": [],
   "source": [
    "class Problem(torch.nn.Module):\n",
    "    # must define these!\n",
    "    n_var = 25\n",
    "    n_obj = 2 \n",
    "    n_random=10\n",
    "    seed=0\n",
    "    TC_model=TC_model\n",
    "    selected_keys=selected_keys\n",
    "    chromosome=chromosome\n",
    "    Initial_Xdata=Initial_X(n_var,n_random,seed)\n",
    "    ref_point = torch.tensor([0.0,10.0]) \n",
    "    def evaluate(X,n_var0=n_var):\n",
    "        X=cover_numpy(X).reshape(-1,n_var0)\n",
    "        res=[]\n",
    "        for x in X:\n",
    "            tc=pre_TC(x,model=TC_model,selected_keys=selected_keys,chromosome=chromosome)\n",
    "            TC_=tc[0]\n",
    "            SA_=SA_score(tc[2])*(-1) \n",
    "            res.append(TC_)\n",
    "            res.append(SA_)\n",
    "        #print (res)\n",
    "        return cover_torch (np.array(res).reshape(-1,2)) #Uniformity as a maximum problem"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b793a094",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Optimizing with NSGA-III\n",
      "==========================================================\n",
      "n_gen  |  n_eval  | n_nds  |      eps      |   indicator  \n",
      "==========================================================\n",
      "     1 |       10 |      2 |             - |             -\n",
      "     2 |       20 |      2 |  0.9341317365 |         ideal\n",
      "     3 |       30 |      3 |  0.2047619048 |         ideal\n",
      "     4 |       40 |      3 |  0.000000E+00 |             f\n",
      "     5 |       50 |      4 |  0.0558671918 |             f\n",
      "     6 |       60 |      5 |  0.2164179104 |         ideal\n",
      "     7 |       70 |      4 |  0.0716904308 |             f\n",
      "     8 |       80 |      4 |  0.0323434149 |             f\n",
      "     9 |       90 |      4 |  0.2617079890 |         ideal\n",
      "    10 |      100 |      4 |  0.0953597094 |         ideal\n",
      "    11 |      110 |      2 |  0.0345744681 |         ideal\n",
      "    12 |      120 |      3 |  0.5909943339 |         ideal\n",
      "    13 |      130 |      2 |  0.000000E+00 |             f\n",
      "    14 |      140 |      2 |  0.4474797844 |         ideal\n",
      "    15 |      150 |      2 |  0.0372428281 |         ideal\n",
      "    16 |      160 |      3 |  0.1749307530 |             f\n",
      "    17 |      170 |      3 |  0.1832460733 |         ideal\n",
      "    18 |      180 |      2 |  0.000000E+00 |             f\n",
      "    19 |      190 |      2 |  0.1396396396 |         ideal\n",
      "    20 |      200 |      2 |  0.8568726742 |         ideal\n",
      "    21 |      210 |      2 |  0.000000E+00 |             f\n",
      "    22 |      220 |      4 |  0.1245375936 |         ideal\n",
      "    23 |      230 |      2 |  0.0141739825 |         ideal\n",
      "    24 |      240 |      2 |  0.1704545455 |         ideal\n",
      "    25 |      250 |      3 |  0.3981661659 |         ideal\n",
      "    26 |      260 |      3 |  0.000000E+00 |             f\n",
      "    27 |      270 |      3 |  0.0080000000 |         ideal\n",
      "    28 |      280 |      2 |  0.4479389546 |         ideal\n",
      "    29 |      290 |      3 |  0.1028278374 |             f\n",
      "    30 |      300 |      3 |  0.000000E+00 |             f\n",
      "    31 |      310 |      3 |  0.000000E+00 |             f\n",
      "    32 |      320 |      3 |  0.000000E+00 |             f\n",
      "    33 |      330 |      3 |  0.000000E+00 |             f\n",
      "    34 |      340 |      3 |  0.000000E+00 |             f\n",
      "    35 |      350 |      1 |  0.0154858701 |         ideal\n",
      "    36 |      360 |      1 |  0.000000E+00 |             f\n",
      "    37 |      370 |      2 |  1.0000000000 |         ideal\n",
      "    38 |      380 |      3 |  0.9090909091 |         ideal\n",
      "    39 |      390 |      3 |  0.000000E+00 |             f\n",
      "    40 |      400 |      3 |  0.000000E+00 |             f\n",
      "    41 |      410 |      3 |  0.000000E+00 |             f\n",
      "    42 |      420 |      3 |  0.000000E+00 |             f\n",
      "    43 |      430 |      3 |  0.000000E+00 |             f\n",
      "    44 |      440 |      3 |  0.000000E+00 |             f\n",
      "    45 |      450 |      4 |  0.1089890950 |             f\n",
      "    46 |      460 |      4 |  0.000000E+00 |             f\n",
      "    47 |      470 |      4 |  0.000000E+00 |             f\n",
      "    48 |      480 |      4 |  0.000000E+00 |             f\n",
      "    49 |      490 |      4 |  0.000000E+00 |             f\n",
      "    50 |      500 |      4 |  0.000000E+00 |             f\n",
      "    51 |      510 |      4 |  0.000000E+00 |             f\n",
      "Time taken in total: 206.28s.\n"
     ]
    }
   ],
   "source": [
    "hvs_pymoo,train_pymoo=optimize_nsga3(Problem=Problem,N_BATCH=50,pop_size=10,ref_num=10,random_state=Problem.seed, verbose=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "59b804ac",
   "metadata": {},
   "outputs": [],
   "source": [
    "gen=[]\n",
    "for i in range(51):\n",
    "    for j in range (10):\n",
    "        gen.append(i)\n",
    "df_gen=pd.DataFrame(gen,columns=[\"Gen\"])    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "51aa3cce",
   "metadata": {},
   "outputs": [],
   "source": [
    "res=[X_info(arr) for arr in train_pymoo[:,:-2]]\n",
    "df_res=pd.concat([pd.DataFrame(np.array(res, dtype=object).reshape(-1,2)),pd.DataFrame(train_pymoo)],axis=1)\n",
    "df_res.columns=[\"Serial\",\"SMILES\"]+[\"Bit_\"+str(x) for x in range(25)]+[\"TC\",\"SA\"]\n",
    "df_res=df_res.join(df_gen)\n",
    "df_dup=df_res.drop_duplicates(subset=\"SMILES\")\n",
    "df_HV=pd.DataFrame(np.array(hvs_pymoo),columns=[\"HV\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "2c3ce84d",
   "metadata": {},
   "outputs": [
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Serial</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Bit_0</th>\n",
       "      <th>Bit_1</th>\n",
       "      <th>Bit_2</th>\n",
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       "      <th>Gen</th>\n",
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       "      <th>0</th>\n",
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       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.366</td>\n",
       "      <td>-3.195528</td>\n",
       "      <td>0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>[23, 20, 11, 12, 5]</td>\n",
       "      <td>O=C(C=CC(=O)NC(=O)C(=O)NNC(=O)c1ccc(C(=O)c2ncc...</td>\n",
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       "    <tr>\n",
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       "      <td>[9, 21, 0, 26, 15]</td>\n",
       "      <td>O=C(C=Cc1ccc2oc(c3ccc([*])o3)nc2c1)c1ccc(Nc2cc...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.363</td>\n",
       "      <td>-3.416657</td>\n",
       "      <td>0</td>\n",
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       "    <tr>\n",
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       "      <td>1.0</td>\n",
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       "      <td>0.328</td>\n",
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       "      <td>0</td>\n",
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       "      <td>1.0</td>\n",
       "      <td>0.409</td>\n",
       "      <td>-4.181535</td>\n",
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       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)N[*])c...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.897</td>\n",
       "      <td>-2.618636</td>\n",
       "      <td>44</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>474</th>\n",
       "      <td>[28, 3, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.882</td>\n",
       "      <td>-2.366756</td>\n",
       "      <td>47</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>498</th>\n",
       "      <td>[28, 13, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.873</td>\n",
       "      <td>-2.739115</td>\n",
       "      <td>49</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>499</th>\n",
       "      <td>[28, 5, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.746</td>\n",
       "      <td>-2.618810</td>\n",
       "      <td>49</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>509</th>\n",
       "      <td>[28, 25, 28, 25, 25]</td>\n",
       "      <td>O=C([*])c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(C(...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.795</td>\n",
       "      <td>-2.635166</td>\n",
       "      <td>50</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>93 rows × 30 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                   Serial                                             SMILES  \\\n",
       "0      [21, 3, 8, 13, 14]  O=C(Oc1ccc(c2ccc3oc([*])nc3c2)cc1)Nc1ccc(Nc2cc...   \n",
       "1     [23, 20, 11, 12, 5]  O=C(C=CC(=O)NC(=O)C(=O)NNC(=O)c1ccc(C(=O)c2ncc...   \n",
       "2      [9, 21, 0, 26, 15]  O=C(C=Cc1ccc2oc(c3ccc([*])o3)nc2c1)c1ccc(Nc2cc...   \n",
       "3      [13, 14, 1, 12, 8]  O=C(O[*])c1cnc(CCCCCCc2nc3cc(Nc4ccc(N[*])cc4)c...   \n",
       "4     [4, 27, 30, 10, 23]  O=C(C=CC(=O)NC(=O)C=CC(=O)n1c(=O)c2cc3c(=O)n(N...   \n",
       "..                    ...                                                ...   \n",
       "443  [28, 25, 29, 25, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)N[*])c...   \n",
       "474   [28, 3, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "498  [28, 13, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "499   [28, 5, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "509  [28, 25, 28, 25, 25]  O=C([*])c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(C(...   \n",
       "\n",
       "     Bit_0  Bit_1  Bit_2  Bit_3  Bit_4  Bit_5  Bit_6  Bit_7  ...  Bit_18  \\\n",
       "0      1.0    0.0    1.0    0.0    1.0    0.0    0.0    0.0  ...     0.0   \n",
       "1      1.0    0.0    1.0    1.0    1.0    1.0    0.0    1.0  ...     0.0   \n",
       "2      0.0    1.0    0.0    0.0    1.0    1.0    0.0    1.0  ...     1.0   \n",
       "3      0.0    1.0    1.0    0.0    1.0    0.0    1.0    1.0  ...     0.0   \n",
       "4      0.0    0.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     1.0   \n",
       "..     ...    ...    ...    ...    ...    ...    ...    ...  ...     ...   \n",
       "443    1.0    1.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     0.0   \n",
       "474    1.0    1.0    1.0    0.0    0.0    0.0    0.0    0.0  ...     0.0   \n",
       "498    1.0    1.0    1.0    0.0    0.0    0.0    1.0    1.0  ...     0.0   \n",
       "499    1.0    1.0    1.0    0.0    0.0    0.0    0.0    1.0  ...     0.0   \n",
       "509    1.0    1.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     0.0   \n",
       "\n",
       "     Bit_19  Bit_20  Bit_21  Bit_22  Bit_23  Bit_24     TC        SA  Gen  \n",
       "0       1.0     0.0     1.0     1.0     1.0     0.0  0.366 -3.195528    0  \n",
       "1       0.0     0.0     0.0     1.0     0.0     1.0  0.424 -3.575833    0  \n",
       "2       0.0     0.0     1.0     1.0     1.0     1.0  0.363 -3.416657    0  \n",
       "3       0.0     0.0     1.0     0.0     0.0     0.0  0.328 -3.306609    0  \n",
       "4       0.0     1.0     0.0     1.0     1.0     1.0  0.409 -4.181535    0  \n",
       "..      ...     ...     ...     ...     ...     ...    ...       ...  ...  \n",
       "443     1.0     1.0     1.0     0.0     0.0     1.0  0.897 -2.618636   44  \n",
       "474     1.0     1.0     1.0     0.0     0.0     1.0  0.882 -2.366756   47  \n",
       "498     1.0     1.0     1.0     0.0     0.0     1.0  0.873 -2.739115   49  \n",
       "499     1.0     1.0     1.0     0.0     0.0     1.0  0.746 -2.618810   49  \n",
       "509     1.0     1.0     1.0     0.0     0.0     1.0  0.795 -2.635166   50  \n",
       "\n",
       "[93 rows x 30 columns]"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Polymes designed by MOEA\n",
    "df_dup"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "ab31b2ab",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>HV</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.863039</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>4.013835</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>4.295658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>4.295658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4.312231</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>4.705827</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>4.710222</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>4.712337</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>5.400717</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>5.406050</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>5.516820</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>5.576839</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>5.576839</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>5.655398</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>5.663339</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>5.677930</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>5.929490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>5.933555</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>6.169234</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>6.259231</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>6.273002</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>6.304231</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>6.321637</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>6.445165</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>6.464586</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>6.464586</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>6.471803</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>6.617279</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>6.619825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>6.732521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>6.732521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>6.747444</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>6.892933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>6.894323</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          HV\n",
       "0   2.863039\n",
       "1   4.013835\n",
       "2   4.295658\n",
       "3   4.295658\n",
       "4   4.312231\n",
       "5   4.705827\n",
       "6   4.710222\n",
       "7   4.712337\n",
       "8   5.400717\n",
       "9   5.406050\n",
       "10  5.516820\n",
       "11  5.576839\n",
       "12  5.576839\n",
       "13  5.655398\n",
       "14  5.663339\n",
       "15  5.677930\n",
       "16  5.929490\n",
       "17  5.933555\n",
       "18  6.169234\n",
       "19  6.259231\n",
       "20  6.273002\n",
       "21  6.304231\n",
       "22  6.321637\n",
       "23  6.445165\n",
       "24  6.464586\n",
       "25  6.464586\n",
       "26  6.471803\n",
       "27  6.617279\n",
       "28  6.619825\n",
       "29  6.619825\n",
       "30  6.619825\n",
       "31  6.619825\n",
       "32  6.619825\n",
       "33  6.619825\n",
       "34  6.732521\n",
       "35  6.732521\n",
       "36  6.747444\n",
       "37  6.892933\n",
       "38  6.892933\n",
       "39  6.892933\n",
       "40  6.892933\n",
       "41  6.892933\n",
       "42  6.892933\n",
       "43  6.892933\n",
       "44  6.894323\n",
       "45  6.894323\n",
       "46  6.894323\n",
       "47  6.894323\n",
       "48  6.894323\n",
       "49  6.894323\n",
       "50  6.894323"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#HVs improvement\n",
    "df_HV"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "9b8c5ce8",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Serial</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Bit_0</th>\n",
       "      <th>Bit_1</th>\n",
       "      <th>Bit_2</th>\n",
       "      <th>Bit_3</th>\n",
       "      <th>Bit_4</th>\n",
       "      <th>Bit_5</th>\n",
       "      <th>Bit_6</th>\n",
       "      <th>Bit_7</th>\n",
       "      <th>...</th>\n",
       "      <th>Bit_18</th>\n",
       "      <th>Bit_19</th>\n",
       "      <th>Bit_20</th>\n",
       "      <th>Bit_21</th>\n",
       "      <th>Bit_22</th>\n",
       "      <th>Bit_23</th>\n",
       "      <th>Bit_24</th>\n",
       "      <th>TC</th>\n",
       "      <th>SA</th>\n",
       "      <th>Gen</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>[21, 3, 8, 13, 14]</td>\n",
       "      <td>O=C(Oc1ccc(c2ccc3oc([*])nc3c2)cc1)Nc1ccc(Nc2cc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.366</td>\n",
       "      <td>-3.195528</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>[23, 20, 11, 12, 5]</td>\n",
       "      <td>O=C(C=CC(=O)NC(=O)C(=O)NNC(=O)c1ccc(C(=O)c2ncc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.424</td>\n",
       "      <td>-3.575833</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>[9, 21, 0, 26, 15]</td>\n",
       "      <td>O=C(C=Cc1ccc2oc(c3ccc([*])o3)nc2c1)c1ccc(Nc2cc...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.363</td>\n",
       "      <td>-3.416657</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>[13, 14, 1, 12, 8]</td>\n",
       "      <td>O=C(O[*])c1cnc(CCCCCCc2nc3cc(Nc4ccc(N[*])cc4)c...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.328</td>\n",
       "      <td>-3.306609</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>[4, 27, 30, 10, 23]</td>\n",
       "      <td>O=C(C=CC(=O)NC(=O)C=CC(=O)n1c(=O)c2cc3c(=O)n(N...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.409</td>\n",
       "      <td>-4.181535</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>443</th>\n",
       "      <td>[28, 25, 29, 25, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)N[*])c...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.897</td>\n",
       "      <td>-2.618636</td>\n",
       "      <td>44</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>474</th>\n",
       "      <td>[28, 3, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.882</td>\n",
       "      <td>-2.366756</td>\n",
       "      <td>47</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>498</th>\n",
       "      <td>[28, 13, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.873</td>\n",
       "      <td>-2.739115</td>\n",
       "      <td>49</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>499</th>\n",
       "      <td>[28, 5, 25, 29, 25]</td>\n",
       "      <td>O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.746</td>\n",
       "      <td>-2.618810</td>\n",
       "      <td>49</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>509</th>\n",
       "      <td>[28, 25, 28, 25, 25]</td>\n",
       "      <td>O=C([*])c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(C(...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.795</td>\n",
       "      <td>-2.635166</td>\n",
       "      <td>50</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>93 rows × 30 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                   Serial                                             SMILES  \\\n",
       "0      [21, 3, 8, 13, 14]  O=C(Oc1ccc(c2ccc3oc([*])nc3c2)cc1)Nc1ccc(Nc2cc...   \n",
       "1     [23, 20, 11, 12, 5]  O=C(C=CC(=O)NC(=O)C(=O)NNC(=O)c1ccc(C(=O)c2ncc...   \n",
       "2      [9, 21, 0, 26, 15]  O=C(C=Cc1ccc2oc(c3ccc([*])o3)nc2c1)c1ccc(Nc2cc...   \n",
       "3      [13, 14, 1, 12, 8]  O=C(O[*])c1cnc(CCCCCCc2nc3cc(Nc4ccc(N[*])cc4)c...   \n",
       "4     [4, 27, 30, 10, 23]  O=C(C=CC(=O)NC(=O)C=CC(=O)n1c(=O)c2cc3c(=O)n(N...   \n",
       "..                    ...                                                ...   \n",
       "443  [28, 25, 29, 25, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)N[*])c...   \n",
       "474   [28, 3, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "498  [28, 13, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "499   [28, 5, 25, 29, 25]  O=C(Nc1ccc(NC(=O)c2ccc(C(=O)N[*])cc2)cc1)c1ccc...   \n",
       "509  [28, 25, 28, 25, 25]  O=C([*])c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(C(...   \n",
       "\n",
       "     Bit_0  Bit_1  Bit_2  Bit_3  Bit_4  Bit_5  Bit_6  Bit_7  ...  Bit_18  \\\n",
       "0      1.0    0.0    1.0    0.0    1.0    0.0    0.0    0.0  ...     0.0   \n",
       "1      1.0    0.0    1.0    1.0    1.0    1.0    0.0    1.0  ...     0.0   \n",
       "2      0.0    1.0    0.0    0.0    1.0    1.0    0.0    1.0  ...     1.0   \n",
       "3      0.0    1.0    1.0    0.0    1.0    0.0    1.0    1.0  ...     0.0   \n",
       "4      0.0    0.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     1.0   \n",
       "..     ...    ...    ...    ...    ...    ...    ...    ...  ...     ...   \n",
       "443    1.0    1.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     0.0   \n",
       "474    1.0    1.0    1.0    0.0    0.0    0.0    0.0    0.0  ...     0.0   \n",
       "498    1.0    1.0    1.0    0.0    0.0    0.0    1.0    1.0  ...     0.0   \n",
       "499    1.0    1.0    1.0    0.0    0.0    0.0    0.0    1.0  ...     0.0   \n",
       "509    1.0    1.0    1.0    0.0    0.0    1.0    1.0    0.0  ...     0.0   \n",
       "\n",
       "     Bit_19  Bit_20  Bit_21  Bit_22  Bit_23  Bit_24     TC        SA  Gen  \n",
       "0       1.0     0.0     1.0     1.0     1.0     0.0  0.366 -3.195528    0  \n",
       "1       0.0     0.0     0.0     1.0     0.0     1.0  0.424 -3.575833    0  \n",
       "2       0.0     0.0     1.0     1.0     1.0     1.0  0.363 -3.416657    0  \n",
       "3       0.0     0.0     1.0     0.0     0.0     0.0  0.328 -3.306609    0  \n",
       "4       0.0     1.0     0.0     1.0     1.0     1.0  0.409 -4.181535    0  \n",
       "..      ...     ...     ...     ...     ...     ...    ...       ...  ...  \n",
       "443     1.0     1.0     1.0     0.0     0.0     1.0  0.897 -2.618636   44  \n",
       "474     1.0     1.0     1.0     0.0     0.0     1.0  0.882 -2.366756   47  \n",
       "498     1.0     1.0     1.0     0.0     0.0     1.0  0.873 -2.739115   49  \n",
       "499     1.0     1.0     1.0     0.0     0.0     1.0  0.746 -2.618810   49  \n",
       "509     1.0     1.0     1.0     0.0     0.0     1.0  0.795 -2.635166   50  \n",
       "\n",
       "[93 rows x 30 columns]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_dup"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "57a0cc37",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_HV.to_csv(\"./results/MOEA_HV.csv\")\n",
    "df_dup.to_csv(\"./results/MOEA_candidates.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "29684199",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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