ADOE+BO.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "116    -11.600\n",
       "519     -9.332\n",
       "117     -9.160\n",
       "119     -9.150\n",
       "427     -9.018\n",
       "         ...  \n",
       "710      1.120\n",
       "1139     1.144\n",
       "819      1.340\n",
       "801      1.570\n",
       "361      1.580\n",
       "Name: m_sol, Length: 1144, dtype: float64"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem, Draw, PandasTools, Descriptors\n",
    "import urllib.request\n",
    "from scipy.stats import norm\n",
    "from sklearn.gaussian_process import GaussianProcessRegressor\n",
    "from sklearn.gaussian_process.kernels import Matern, DotProduct, WhiteKernel, RBF, ConstantKernel\n",
    "url = 'https://raw.githubusercontent.com/onecoinbuybus/Database_chemoinformatics/master/water%20solubility.txt'\n",
    "urllib.request.urlretrieve(url, 'water_solubility.txt') \n",
    "df = pd.read_csv('water_solubility.txt', sep=',') \n",
    "PandasTools.AddMoleculeColumnToFrame(frame=df, smilesCol='smiles')\n",
    "df.columns = ['ID', 'm_sol', 'p_sol', 'SMILES', 'ROMol']\n",
    "df=df.sort_values('m_sol',ascending=True)\n",
    "mols=list(map(lambda x: Chem.MolFromSmiles(x), df['SMILES']))\n",
    "fingerprint=np.array(list(map(lambda x: AllChem.GetMorganFingerprintAsBitVect(x, 2, 2048), mols)))\n",
    "X=fingerprint\n",
    "y=df['m_sol']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([-4.07440723, -2.99260522, -2.9105638 , ...,  2.09777884,\n",
       "        2.20748539,  2.21225524])"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "scaled_X = X\n",
    "scaled_y = ((y - y.mean(axis=0)) / y.std(axis=0, ddof=1)).values\n",
    "#minimizie y=-y\n",
    "y_all=scaled_y.copy()\n",
    "y_all"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "X_train=scaled_X[:20]\n",
    "y_train=scaled_y[:20]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "import warnings\n",
    "import matplotlib.figure as figure\n",
    "import matplotlib.pyplot as plt\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "from scipy.stats import norm\n",
    "from sklearn import model_selection\n",
    "from sklearn.gaussian_process import GaussianProcessRegressor\n",
    "from sklearn.gaussian_process.kernels import Matern, DotProduct, WhiteKernel, RBF, ConstantKernel\n",
    "warnings.filterwarnings('ignore')\n",
    "\n",
    "do_maximization = False  "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "def bayesianoptimization(x,y,x_candidates):\n",
    "    GPR = GaussianProcessRegressor(ConstantKernel() * RBF() + WhiteKernel(), alpha=0)\n",
    "    GPR.fit(x, y)\n",
    "    y_pred, y_pred_std = GPR.predict(x_candidates, return_std=True)\n",
    "    #probability of improvement(PI)calculation\n",
    "    pi= norm.cdf((y_pred - max(y)) / y_pred_std)\n",
    "    good_num = np.where(pi == max(pi))[0][0]\n",
    "    good_x_candidate = x_candidates[good_num, :]\n",
    "    \n",
    "    return good_num, good_x_candidate,max(pi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['iter_num', 1]\n",
      "y_max= -2.441210547637646\n",
      "good_num 19 pi 0.31308916467242953\n",
      "['iter_num', 2]\n",
      "y_max= -2.441210547637646\n",
      "good_num 14 pi 0.36931852066895016\n",
      "['iter_num', 3]\n",
      "y_max= -2.365369930562295\n",
      "good_num 21 pi 0.3633247239082699\n",
      "['iter_num', 4]\n",
      "y_max= -2.080609877769937\n",
      "good_num 36 pi 0.8627193511267175\n",
      "['iter_num', 5]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 439 pi 0.5206313624517727\n",
      "['iter_num', 6]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 217 pi 0.03272842273925012\n",
      "['iter_num', 7]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 318 pi 0.06265204935610601\n",
      "['iter_num', 8]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 188 pi 0.13382228602243335\n",
      "['iter_num', 9]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 283 pi 0.10259342549110934\n",
      "['iter_num', 10]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 274 pi 0.06899736961538758\n",
      "['iter_num', 11]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 193 pi 0.10111815739957314\n",
      "['iter_num', 12]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 146 pi 0.07968837340392626\n",
      "['iter_num', 13]\n",
      "y_max= -0.20748973151267264\n",
      "good_num 320 pi 0.08991909268540099\n",
      "['iter_num', 14]\n",
      "y_max= -0.17743967569036348\n",
      "good_num 441 pi 0.11459580311925172\n",
      "['iter_num', 15]\n",
      "y_max= -0.0581934224272323\n",
      "good_num 495 pi 0.13472647763604118\n",
      "['iter_num', 16]\n",
      "y_max= -0.0581934224272323\n",
      "good_num 387 pi 0.14832975339118942\n",
      "['iter_num', 17]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 507 pi 0.14699867412308654\n",
      "['iter_num', 18]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 127 pi 0.10687970842183953\n",
      "['iter_num', 19]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 360 pi 0.09368541848701534\n",
      "['iter_num', 20]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 436 pi 0.11384095190184051\n",
      "['iter_num', 21]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 142 pi 0.16694200154283168\n",
      "['iter_num', 22]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 355 pi 0.17341178850620897\n",
      "['iter_num', 23]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 472 pi 0.14562399072909948\n",
      "['iter_num', 24]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 300 pi 0.10528917409396399\n",
      "['iter_num', 25]\n",
      "y_max= -0.024804471513555432\n",
      "good_num 132 pi 0.1011531226036313\n",
      "['iter_num', 26]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 506 pi 0.08920680705261186\n",
      "['iter_num', 27]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 258 pi 0.05426924572768372\n",
      "['iter_num', 28]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 406 pi 0.04743004491668317\n",
      "['iter_num', 29]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 41 pi 0.060129408133612394\n",
      "['iter_num', 30]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 234 pi 0.05434230290788955\n",
      "['iter_num', 31]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 196 pi 0.048226433613069546\n",
      "['iter_num', 32]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 142 pi 0.044502537874994745\n",
      "['iter_num', 33]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 254 pi 0.03741822475565203\n",
      "['iter_num', 34]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 103 pi 0.03845573414041757\n",
      "['iter_num', 35]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 145 pi 0.03603629293900684\n",
      "['iter_num', 36]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 417 pi 0.0309305135482382\n",
      "['iter_num', 37]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 329 pi 0.03798325263380907\n",
      "['iter_num', 38]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 141 pi 0.07302114928530125\n",
      "['iter_num', 39]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 367 pi 0.0547242735747046\n",
      "['iter_num', 40]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 301 pi 0.07083329178046281\n",
      "['iter_num', 41]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 252 pi 0.05591402616986399\n",
      "['iter_num', 42]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 318 pi 0.0370263064170387\n",
      "['iter_num', 43]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 322 pi 0.0398419719673988\n",
      "['iter_num', 44]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 488 pi 0.026659900230114594\n",
      "['iter_num', 45]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 463 pi 0.03363706787048056\n",
      "['iter_num', 46]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 185 pi 0.08604798102692118\n",
      "['iter_num', 47]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 283 pi 0.05731868628858336\n",
      "['iter_num', 48]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 432 pi 0.06681950030562775\n",
      "['iter_num', 49]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 139 pi 0.08990584866660573\n",
      "['iter_num', 50]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 229 pi 0.06346684705457707\n",
      "['iter_num', 51]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 359 pi 0.041009089032272676\n",
      "['iter_num', 52]\n",
      "y_max= -0.01526477125250493\n",
      "good_num 322 pi 0.03869665545295049\n",
      "['iter_num', 53]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 488 pi 0.04491901167090934\n",
      "['iter_num', 54]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 324 pi 0.07235434502587089\n",
      "['iter_num', 55]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 360 pi 0.07111495426328705\n",
      "['iter_num', 56]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 342 pi 0.06591846792079539\n",
      "['iter_num', 57]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 342 pi 0.06696702545524007\n",
      "['iter_num', 58]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 397 pi 0.07155868811764197\n",
      "['iter_num', 59]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 372 pi 0.0782740090845255\n",
      "['iter_num', 60]\n",
      "y_max= 0.007153524360963595\n",
      "good_num 344 pi 0.06492890057048616\n",
      "['iter_num', 61]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 552 pi 0.06503443848476542\n",
      "['iter_num', 62]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 544 pi 0.05280163254351269\n",
      "['iter_num', 63]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 517 pi 0.04869025854485941\n",
      "['iter_num', 64]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 540 pi 0.05811468467458224\n",
      "['iter_num', 65]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 412 pi 0.06789023367012695\n",
      "['iter_num', 66]\n",
      "y_max= 0.18220702415124018\n",
      "good_num 242 pi 0.06531598809201221\n",
      "['iter_num', 67]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 672 pi 0.061000327657284234\n",
      "['iter_num', 68]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 634 pi 0.05456655448556067\n",
      "['iter_num', 69]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 554 pi 0.11784201757863716\n",
      "['iter_num', 70]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 636 pi 0.14270516634975478\n",
      "['iter_num', 71]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 618 pi 0.15566769582803014\n",
      "['iter_num', 72]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 72 pi 0.056188563706464474\n",
      "['iter_num', 73]\n",
      "y_max= 0.4235614407558178\n",
      "good_num 630 pi 0.03717500802738986\n",
      "['iter_num', 74]\n",
      "y_max= 1.104696039394823\n",
      "good_num 923 pi 0.03406050299276246\n",
      "['iter_num', 75]\n",
      "y_max= 1.104696039394823\n",
      "good_num 201 pi 0.010033662237369453\n",
      "['iter_num', 76]\n",
      "y_max= 1.104696039394823\n",
      "good_num 192 pi 0.005241649279666545\n",
      "['iter_num', 77]\n",
      "y_max= 1.104696039394823\n",
      "good_num 863 pi 0.00368336056554502\n",
      "['iter_num', 78]\n",
      "y_max= 1.104696039394823\n",
      "good_num 374 pi 0.006762456380903761\n",
      "['iter_num', 79]\n",
      "y_max= 1.104696039394823\n",
      "good_num 396 pi 0.00565372328446972\n",
      "['iter_num', 80]\n",
      "y_max= 1.104696039394823\n",
      "good_num 361 pi 0.0057104030180498335\n",
      "['iter_num', 81]\n",
      "y_max= 1.104696039394823\n",
      "good_num 257 pi 0.00629384834006597\n",
      "['iter_num', 82]\n",
      "y_max= 1.104696039394823\n",
      "good_num 702 pi 0.004859716601897524\n",
      "['iter_num', 83]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 981 pi 0.006799346229640691\n",
      "['iter_num', 84]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 222 pi 0.008977362038477342\n",
      "['iter_num', 85]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 576 pi 0.007122223397140116\n",
      "['iter_num', 86]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 808 pi 0.0070641142013113094\n",
      "['iter_num', 87]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 889 pi 0.0065880998780456805\n",
      "['iter_num', 88]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 725 pi 0.007355218308425224\n",
      "['iter_num', 89]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 434 pi 0.007045303333041312\n",
      "['iter_num', 90]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 661 pi 0.004803595809517222\n",
      "['iter_num', 91]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 553 pi 0.005597738011531775\n",
      "['iter_num', 92]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 610 pi 0.005938278719326623\n",
      "['iter_num', 93]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 543 pi 0.006538368128888649\n",
      "['iter_num', 94]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 488 pi 0.0051948265659397105\n",
      "['iter_num', 95]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 541 pi 0.005121048644010027\n",
      "['iter_num', 96]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 280 pi 0.004244779781647386\n",
      "['iter_num', 97]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 302 pi 0.0037583592484273644\n",
      "['iter_num', 98]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 78 pi 0.003329318270494708\n",
      "['iter_num', 99]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 828 pi 0.0034699001621164745\n",
      "['iter_num', 100]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 700 pi 0.029409843719791988\n",
      "['iter_num', 101]\n",
      "y_max= 1.3775314668608674\n",
      "good_num 939 pi 0.005929074406483104\n",
      "['iter_num', 102]\n",
      "y_max= 1.835437079391291\n",
      "good_num 1025 pi 0.03031641437312817\n",
      "['iter_num', 103]\n",
      "y_max= 1.835437079391291\n",
      "good_num 879 pi 0.011301968735152119\n",
      "['iter_num', 104]\n",
      "y_max= 1.835437079391291\n",
      "good_num 953 pi 0.008059433846494908\n",
      "['iter_num', 105]\n",
      "y_max= 1.835437079391291\n",
      "good_num 896 pi 0.0053712166424415295\n",
      "['iter_num', 106]\n",
      "y_max= 1.835437079391291\n",
      "good_num 218 pi 0.0015497245262672576\n",
      "['iter_num', 107]\n",
      "y_max= 1.835437079391291\n",
      "good_num 364 pi 0.001255602789666733\n",
      "['iter_num', 108]\n",
      "y_max= 1.835437079391291\n",
      "good_num 1014 pi 0.0011434637903706528\n",
      "['iter_num', 109]\n",
      "y_max= 1.835437079391291\n",
      "good_num 1017 pi 0.0035516130534299067\n",
      "['iter_num', 110]\n",
      "y_max= 1.835437079391291\n",
      "good_num 718 pi 0.0038625179439393826\n",
      "['iter_num', 111]\n",
      "y_max= 1.835437079391291\n",
      "good_num 387 pi 0.002536504698084436\n",
      "['iter_num', 112]\n",
      "y_max= 1.835437079391291\n",
      "good_num 726 pi 0.0013890392073243486\n",
      "['iter_num', 113]\n",
      "y_max= 1.835437079391291\n",
      "good_num 401 pi 0.0024784094138346428\n",
      "['iter_num', 114]\n",
      "y_max= 1.835437079391291\n",
      "good_num 815 pi 0.001381108136551765\n",
      "['iter_num', 115]\n",
      "y_max= 1.835437079391291\n",
      "good_num 503 pi 0.0019311903384532805\n",
      "['iter_num', 116]\n",
      "y_max= 1.835437079391291\n",
      "good_num 571 pi 0.0016349176729359806\n",
      "['iter_num', 117]\n",
      "y_max= 1.835437079391291\n",
      "good_num 374 pi 0.001689247785558765\n",
      "['iter_num', 118]\n",
      "y_max= 1.835437079391291\n",
      "good_num 365 pi 0.0016680118617297306\n",
      "['iter_num', 119]\n",
      "y_max= 1.835437079391291\n",
      "good_num 622 pi 0.001467182913510458\n",
      "['iter_num', 120]\n",
      "y_max= 1.835437079391291\n",
      "good_num 254 pi 0.00144568031742169\n",
      "['iter_num', 121]\n",
      "y_max= 1.835437079391291\n",
      "good_num 154 pi 0.0013183951209088164\n",
      "['iter_num', 122]\n",
      "y_max= 1.835437079391291\n",
      "good_num 355 pi 0.001225370694638726\n",
      "['iter_num', 123]\n",
      "y_max= 1.835437079391291\n",
      "good_num 94 pi 0.001189146277365926\n",
      "['iter_num', 124]\n",
      "y_max= 1.835437079391291\n",
      "good_num 622 pi 0.0011122749033740597\n",
      "['iter_num', 125]\n",
      "y_max= 1.835437079391291\n",
      "good_num 556 pi 0.0011540379827312216\n",
      "['iter_num', 126]\n",
      "y_max= 1.835437079391291\n",
      "good_num 440 pi 0.0011391786615812948\n",
      "['iter_num', 127]\n",
      "y_max= 1.835437079391291\n",
      "good_num 747 pi 0.0011331773936845374\n",
      "['iter_num', 128]\n",
      "y_max= 1.835437079391291\n",
      "good_num 412 pi 0.0013051700566990316\n",
      "['iter_num', 129]\n",
      "y_max= 1.835437079391291\n",
      "good_num 280 pi 0.0011246888592306168\n",
      "['iter_num', 130]\n",
      "y_max= 1.835437079391291\n",
      "good_num 613 pi 0.0010927289724921938\n",
      "['iter_num', 131]\n",
      "y_max= 1.835437079391291\n",
      "good_num 397 pi 0.0010154788427508062\n",
      "['iter_num', 132]\n",
      "y_max= 1.835437079391291\n",
      "good_num 194 pi 0.0009138316385309425\n",
      "['iter_num', 133]\n",
      "y_max= 1.835437079391291\n",
      "good_num 187 pi 0.0008819566535404342\n",
      "['iter_num', 134]\n",
      "y_max= 1.835437079391291\n",
      "good_num 487 pi 0.0007942658934258835\n",
      "['iter_num', 135]\n",
      "y_max= 1.835437079391291\n",
      "good_num 918 pi 0.000888342391587278\n",
      "['iter_num', 136]\n",
      "y_max= 1.835437079391291\n",
      "good_num 888 pi 0.013602223928411941\n",
      "['iter_num', 137]\n",
      "y_max= 1.835437079391291\n",
      "good_num 989 pi 0.0026850572644699405\n",
      "['iter_num', 138]\n",
      "y_max= 1.835437079391291\n",
      "good_num 640 pi 0.0020303889540088603\n",
      "['iter_num', 139]\n",
      "y_max= 1.835437079391291\n",
      "good_num 539 pi 0.002238382045795397\n",
      "['iter_num', 140]\n",
      "y_max= 1.835437079391291\n",
      "good_num 433 pi 0.0022484176737220364\n",
      "['iter_num', 141]\n",
      "y_max= 1.835437079391291\n",
      "good_num 426 pi 0.0014031012089691353\n",
      "['iter_num', 142]\n",
      "y_max= 1.835437079391291\n",
      "good_num 850 pi 0.0015006028011962285\n",
      "['iter_num', 143]\n",
      "y_max= 1.835437079391291\n",
      "good_num 820 pi 0.002136335553421345\n",
      "['iter_num', 144]\n",
      "y_max= 1.835437079391291\n",
      "good_num 243 pi 0.002331668242124648\n",
      "['iter_num', 145]\n",
      "y_max= 1.835437079391291\n",
      "good_num 474 pi 0.0019817447946834403\n",
      "['iter_num', 146]\n",
      "y_max= 1.835437079391291\n",
      "good_num 643 pi 0.001740476334717376\n",
      "['iter_num', 147]\n",
      "y_max= 1.835437079391291\n",
      "good_num 737 pi 0.0015839937176554753\n",
      "['iter_num', 148]\n",
      "y_max= 1.835437079391291\n",
      "good_num 231 pi 0.0017928782062957703\n",
      "['iter_num', 149]\n",
      "y_max= 1.835437079391291\n",
      "good_num 133 pi 0.0015608591555323103\n",
      "['iter_num', 150]\n",
      "y_max= 1.835437079391291\n",
      "good_num 597 pi 0.0014202922923404783\n",
      "['iter_num', 151]\n",
      "y_max= 1.835437079391291\n",
      "good_num 400 pi 0.0016207810687968414\n",
      "['iter_num', 152]\n",
      "y_max= 1.835437079391291\n",
      "good_num 677 pi 0.00136955993751889\n",
      "['iter_num', 153]\n",
      "y_max= 1.835437079391291\n",
      "good_num 406 pi 0.0015223903674137348\n",
      "['iter_num', 154]\n",
      "y_max= 1.835437079391291\n",
      "good_num 796 pi 0.0014910765873227473\n",
      "['iter_num', 155]\n",
      "y_max= 1.835437079391291\n",
      "good_num 483 pi 0.0017775962755779415\n",
      "['iter_num', 156]\n",
      "y_max= 1.835437079391291\n",
      "good_num 720 pi 0.0013461914215403088\n",
      "['iter_num', 157]\n",
      "y_max= 1.835437079391291\n",
      "good_num 930 pi 0.003727333187199508\n",
      "['iter_num', 158]\n",
      "y_max= 1.835437079391291\n",
      "good_num 630 pi 0.004080885204600922\n",
      "['iter_num', 159]\n",
      "y_max= 2.004289774011885\n",
      "good_num 982 pi 0.002791162210086169\n",
      "['iter_num', 160]\n",
      "y_max= 2.004289774011885\n",
      "good_num 646 pi 0.003394460601347713\n",
      "['iter_num', 161]\n",
      "y_max= 2.004289774011885\n",
      "good_num 965 pi 0.004070182233464778\n",
      "['iter_num', 162]\n",
      "y_max= 2.004289774011885\n",
      "good_num 958 pi 0.007480063987619793\n",
      "['iter_num', 163]\n",
      "y_max= 2.004289774011885\n",
      "good_num 378 pi 0.010225568942697737\n",
      "['iter_num', 164]\n",
      "y_max= 2.004289774011885\n",
      "good_num 956 pi 0.007100784185490318\n",
      "['iter_num', 165]\n",
      "y_max= 2.004289774011885\n",
      "good_num 570 pi 0.007082520988880695\n",
      "['iter_num', 166]\n",
      "y_max= 2.004289774011885\n",
      "good_num 659 pi 0.004017491497080807\n",
      "['iter_num', 167]\n",
      "y_max= 2.004289774011885\n",
      "good_num 521 pi 0.004094548669087978\n",
      "['iter_num', 168]\n",
      "y_max= 2.004289774011885\n",
      "good_num 379 pi 0.003958507872832816\n",
      "['iter_num', 169]\n",
      "y_max= 2.004289774011885\n",
      "good_num 591 pi 0.0031660315919508713\n",
      "['iter_num', 170]\n",
      "y_max= 2.004289774011885\n",
      "good_num 388 pi 0.0028667294079883156\n",
      "['iter_num', 171]\n",
      "y_max= 2.004289774011885\n",
      "good_num 311 pi 0.002733292538611656\n",
      "['iter_num', 172]\n",
      "y_max= 2.004289774011885\n",
      "good_num 252 pi 0.0025445279178248495\n",
      "['iter_num', 173]\n",
      "y_max= 2.004289774011885\n",
      "good_num 575 pi 0.0023306150909589212\n",
      "['iter_num', 174]\n",
      "y_max= 2.004289774011885\n",
      "good_num 178 pi 0.0023349626821586246\n",
      "['iter_num', 175]\n",
      "y_max= 2.004289774011885\n",
      "good_num 894 pi 0.0018793148972057444\n",
      "['iter_num', 176]\n",
      "y_max= 2.004289774011885\n",
      "good_num 459 pi 0.0022460505377011756\n",
      "['iter_num', 177]\n",
      "y_max= 2.004289774011885\n",
      "good_num 99 pi 0.002115571143429999\n",
      "['iter_num', 178]\n",
      "y_max= 2.004289774011885\n",
      "good_num 445 pi 0.0019893977616496526\n",
      "['iter_num', 179]\n",
      "y_max= 2.004289774011885\n",
      "good_num 625 pi 0.0018184931091242884\n",
      "['iter_num', 180]\n",
      "y_max= 2.004289774011885\n",
      "good_num 262 pi 0.00174724904415908\n",
      "['iter_num', 181]\n",
      "y_max= 2.004289774011885\n",
      "good_num 343 pi 0.00147324554560934\n",
      "['iter_num', 182]\n",
      "y_max= 2.004289774011885\n",
      "good_num 212 pi 0.0013679888854323324\n",
      "['iter_num', 183]\n",
      "y_max= 2.004289774011885\n",
      "good_num 228 pi 0.0013228307303811662\n",
      "['iter_num', 184]\n",
      "y_max= 2.004289774011885\n",
      "good_num 557 pi 0.0012993936808260908\n",
      "['iter_num', 185]\n",
      "y_max= 2.004289774011885\n",
      "good_num 587 pi 0.0013313586760289283\n",
      "['iter_num', 186]\n",
      "y_max= 2.004289774011885\n",
      "good_num 883 pi 0.00128076008465632\n",
      "['iter_num', 187]\n",
      "y_max= 2.004289774011885\n",
      "good_num 795 pi 0.0015131520425154222\n",
      "['iter_num', 188]\n",
      "y_max= 2.004289774011885\n",
      "good_num 599 pi 0.0017602472844878267\n",
      "['iter_num', 189]\n",
      "y_max= 2.004289774011885\n",
      "good_num 603 pi 0.0020979553531677514\n",
      "['iter_num', 190]\n",
      "y_max= 2.004289774011885\n",
      "good_num 460 pi 0.0013765073306089449\n",
      "['iter_num', 191]\n",
      "y_max= 2.004289774011885\n",
      "good_num 347 pi 0.0012967741036218148\n",
      "['iter_num', 192]\n",
      "y_max= 2.004289774011885\n",
      "good_num 39 pi 0.0012598193789345447\n",
      "['iter_num', 193]\n",
      "y_max= 2.004289774011885\n",
      "good_num 173 pi 0.0013098273674517736\n",
      "['iter_num', 194]\n",
      "y_max= 2.004289774011885\n",
      "good_num 916 pi 0.001244976213718403\n",
      "['iter_num', 195]\n",
      "y_max= 2.004289774011885\n",
      "good_num 502 pi 0.0015513177372874203\n",
      "['iter_num', 196]\n",
      "y_max= 2.004289774011885\n",
      "good_num 554 pi 0.0014576434904750625\n",
      "['iter_num', 197]\n",
      "y_max= 2.004289774011885\n",
      "good_num 476 pi 0.0013147476308884624\n",
      "['iter_num', 198]\n",
      "y_max= 2.004289774011885\n",
      "good_num 298 pi 0.0013065192369211788\n",
      "['iter_num', 199]\n",
      "y_max= 2.004289774011885\n",
      "good_num 391 pi 0.0012264099177531943\n",
      "['iter_num', 200]\n",
      "y_max= 2.004289774011885\n",
      "good_num 605 pi 0.0012203610302226925\n",
      "['iter_num', 201]\n",
      "y_max= 2.004289774011885\n",
      "good_num 614 pi 0.0014075604898448498\n",
      "['iter_num', 202]\n",
      "y_max= 2.004289774011885\n",
      "good_num 799 pi 0.0014806826948469724\n",
      "['iter_num', 203]\n",
      "y_max= 2.004289774011885\n",
      "good_num 693 pi 0.0018693152498886513\n",
      "['iter_num', 204]\n",
      "y_max= 2.004289774011885\n",
      "good_num 325 pi 0.0015584040328420212\n",
      "['iter_num', 205]\n",
      "y_max= 2.004289774011885\n",
      "good_num 515 pi 0.0014379481307865102\n",
      "['iter_num', 206]\n",
      "y_max= 2.004289774011885\n",
      "good_num 573 pi 0.0014134337942940246\n",
      "['iter_num', 207]\n",
      "y_max= 2.004289774011885\n",
      "good_num 682 pi 0.0011895936560955007\n",
      "['iter_num', 208]\n",
      "y_max= 2.004289774011885\n",
      "good_num 272 pi 0.0011225631196751214\n",
      "['iter_num', 209]\n",
      "y_max= 2.004289774011885\n",
      "good_num 693 pi 0.0010340571329675776\n",
      "['iter_num', 210]\n",
      "y_max= 2.004289774011885\n",
      "good_num 771 pi 0.0013424284090911302\n",
      "['iter_num', 211]\n",
      "y_max= 2.004289774011885\n",
      "good_num 821 pi 0.001688887406785386\n",
      "['iter_num', 212]\n",
      "y_max= 2.004289774011885\n",
      "good_num 260 pi 0.001922944042957492\n",
      "['iter_num', 213]\n",
      "y_max= 2.004289774011885\n",
      "good_num 827 pi 0.001449560909520513\n",
      "['iter_num', 214]\n",
      "y_max= 2.004289774011885\n",
      "good_num 743 pi 0.00599412918334759\n",
      "['iter_num', 215]\n",
      "y_max= 2.004289774011885\n",
      "good_num 647 pi 0.001565867078025433\n",
      "['iter_num', 216]\n",
      "y_max= 2.004289774011885\n",
      "good_num 479 pi 0.0016176772420004426\n",
      "['iter_num', 217]\n",
      "y_max= 2.004289774011885\n",
      "good_num 629 pi 0.0013041553536204712\n",
      "['iter_num', 218]\n",
      "y_max= 2.004289774011885\n",
      "good_num 677 pi 0.001262536921908371\n",
      "['iter_num', 219]\n",
      "y_max= 2.004289774011885\n",
      "good_num 911 pi 0.001490181079530241\n",
      "['iter_num', 220]\n",
      "y_max= 2.004289774011885\n",
      "good_num 786 pi 0.005514515859350742\n",
      "['iter_num', 221]\n",
      "y_max= 2.004289774011885\n",
      "good_num 856 pi 0.00377393821126358\n",
      "['iter_num', 222]\n",
      "y_max= 2.004289774011885\n",
      "good_num 893 pi 0.005990474999466417\n",
      "['iter_num', 223]\n",
      "y_max= 2.004289774011885\n",
      "good_num 900 pi 0.008954586157267363\n",
      "['iter_num', 224]\n",
      "y_max= 2.004289774011885\n",
      "good_num 629 pi 0.006587074367137034\n",
      "['iter_num', 225]\n",
      "y_max= 2.004289774011885\n",
      "good_num 732 pi 0.005726564160514234\n",
      "['iter_num', 226]\n",
      "y_max= 2.004289774011885\n",
      "good_num 828 pi 0.0051550968718620084\n",
      "['iter_num', 227]\n",
      "y_max= 2.004289774011885\n",
      "good_num 641 pi 0.007305470374851449\n",
      "['iter_num', 228]\n",
      "y_max= 2.004289774011885\n",
      "good_num 869 pi 0.004608530676570683\n",
      "['iter_num', 229]\n",
      "y_max= 2.004289774011885\n",
      "good_num 857 pi 0.008825600237513625\n",
      "['iter_num', 230]\n",
      "y_max= 2.004289774011885\n",
      "good_num 885 pi 0.007267775436376701\n",
      "['iter_num', 231]\n",
      "y_max= 2.004289774011885\n",
      "good_num 809 pi 0.007007562348928633\n",
      "['iter_num', 232]\n",
      "y_max= 2.004289774011885\n",
      "good_num 512 pi 0.0058282879170053\n",
      "['iter_num', 233]\n",
      "y_max= 2.004289774011885\n",
      "good_num 519 pi 0.0056200954450960185\n",
      "['iter_num', 234]\n",
      "y_max= 2.004289774011885\n",
      "good_num 873 pi 0.004497370754823769\n",
      "['iter_num', 235]\n",
      "y_max= 2.004289774011885\n",
      "good_num 896 pi 0.005623657349225993\n",
      "['iter_num', 236]\n",
      "y_max= 2.004289774011885\n",
      "good_num 904 pi 0.030523958538063355\n",
      "['iter_num', 237]\n",
      "y_max= 2.2122552397027855\n",
      "good_num 907 pi 0.03613311255711203\n"
     ]
    }
   ],
   "source": [
    "iter_num=1000\n",
    "for iteration in range(iter_num):\n",
    "    print(['iter_num',iteration+1])\n",
    "    good_num, good_x_candidate,pi = bayesianoptimization(X_train, y_train, scaled_X)\n",
    "    X_train = np.append(X_train, np.reshape(scaled_X[good_num, :], (1, X_train.shape[1])), 0)\n",
    "    y_train = np.append(y_train, scaled_y[good_num])\n",
    "    scaled_X = np.delete(scaled_X, good_num, 0)\n",
    "    scaled_y = np.delete(scaled_y, good_num)\n",
    "    print('y_max=',y_train.max())\n",
    "    print('good_num',good_num,'pi',pi)\n",
    "    if y_train.max()==y_all.max():\n",
    "        break"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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    "version": 3
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   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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