ecfp.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Found local copy...\n",
      "Loading...\n",
      "Done!\n"
     ]
    }
   ],
   "source": [
    "from tdc.single_pred import Tox\n",
    "import deepchem\n",
    "data = Tox(name=\"LD50_Zhu\")\n",
    "df = data.get_data()\n",
    "splits = data.get_split()\n",
    "\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import tensorflow as tf\n",
    "import autokeras as ak\n",
    "import padelpy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[[0. 0. 0. ... 0. 0. 0.]\n",
      " [0. 1. 0. ... 0. 0. 0.]\n",
      " [0. 0. 0. ... 0. 0. 0.]\n",
      " ...\n",
      " [0. 0. 0. ... 0. 0. 0.]\n",
      " [0. 1. 1. ... 0. 0. 0.]\n",
      " [0. 0. 0. ... 0. 0. 0.]]\n"
     ]
    }
   ],
   "source": [
    "\n",
    "# Example 1: (size = 2048, radius = 4)\n",
    "\n",
    "featurizer = deepchem.feat.CircularFingerprint(size=2048, radius=4)\n",
    "\n",
    "features = featurizer.featurize(df.iloc[:,1].to_list())\n",
    "print(features)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "#print(features.shape)\n",
    "total_size = int(features.shape[0])\n",
    "train_size = int(total_size * 0.9)\n",
    "\n",
    "newData = pd.DataFrame(features)\n",
    "#print(newData)\n",
    "train_data = newData[:train_size]\n",
    "test_data = newData[train_size:]\n",
    "\n",
    "train_data_y = df.iloc[:train_size,2]\n",
    "test_data_y = df.iloc[train_size:total_size,2]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Search: Running Trial #1\n",
      "\n",
      "Hyperparameter    |Value             |Best Value So Far \n",
      "structured_data...|True              |?                 \n",
      "structured_data...|2                 |?                 \n",
      "structured_data...|False             |?                 \n",
      "structured_data...|0                 |?                 \n",
      "structured_data...|32                |?                 \n",
      "structured_data...|32                |?                 \n",
      "regression_head...|0                 |?                 \n",
      "optimizer         |adam              |?                 \n",
      "learning_rate     |0.001             |?                 \n",
      "\n"
     ]
    },
    {
     "ename": "ValueError",
     "evalue": "in user code:\n\n    C:\\Users\\rketk\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras\\engine\\base_preprocessing_layer.py:122 adapt_step  *\n        self.update_state(data)\n    C:\\Users\\rketk\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras\\layers\\preprocessing\\index_lookup.py:521 update_state  **\n        raise ValueError(\n\n    ValueError: Cannot adapt StringLookup layer after setting a static vocabulary via init argument or `set_vocabulary`.\n",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mValueError\u001b[0m                                Traceback (most recent call last)",
      "\u001b[1;32m~\\AppData\\Local\\Temp/ipykernel_10244/3174388284.py\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[0;32m      1\u001b[0m \u001b[0mreg\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mak\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mStructuredDataRegressor\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0moverwrite\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mmax_trials\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;36m3\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mmetrics\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'mae'\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m----> 2\u001b[1;33m \u001b[0mreg\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mfit\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mtrain_data\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0my\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mpd\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mDataFrame\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrain_data_y\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\tasks\\structured_data.py\u001b[0m in \u001b[0;36mfit\u001b[1;34m(self, x, y, epochs, callbacks, validation_split, validation_data, **kwargs)\u001b[0m\n\u001b[0;32m    137\u001b[0m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mcheck_in_fit\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    138\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 139\u001b[1;33m         history = super().fit(\n\u001b[0m\u001b[0;32m    140\u001b[0m             \u001b[0mx\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    141\u001b[0m             \u001b[0my\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0my\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\auto_model.py\u001b[0m in \u001b[0;36mfit\u001b[1;34m(self, x, y, batch_size, epochs, callbacks, validation_split, validation_data, verbose, **kwargs)\u001b[0m\n\u001b[0;32m    282\u001b[0m             )\n\u001b[0;32m    283\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 284\u001b[1;33m         history = self.tuner.search(\n\u001b[0m\u001b[0;32m    285\u001b[0m             \u001b[0mx\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mdataset\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    286\u001b[0m             \u001b[0mepochs\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mepochs\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\engine\\tuner.py\u001b[0m in \u001b[0;36msearch\u001b[1;34m(self, epochs, callbacks, validation_split, verbose, **fit_kwargs)\u001b[0m\n\u001b[0;32m    185\u001b[0m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mhypermodel\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mbuild\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mhp\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    186\u001b[0m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0moracle\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mupdate_space\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mhp\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 187\u001b[1;33m         super().search(\n\u001b[0m\u001b[0;32m    188\u001b[0m             \u001b[0mepochs\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mepochs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mcallbacks\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mnew_callbacks\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mverbose\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mverbose\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mfit_kwargs\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    189\u001b[0m         )\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras_tuner\\engine\\base_tuner.py\u001b[0m in \u001b[0;36msearch\u001b[1;34m(self, *fit_args, **fit_kwargs)\u001b[0m\n\u001b[0;32m    174\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    175\u001b[0m             \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mon_trial_begin\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrial\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 176\u001b[1;33m             \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mrun_trial\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrial\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m*\u001b[0m\u001b[0mfit_args\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mfit_kwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    177\u001b[0m             \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mon_trial_end\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrial\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    178\u001b[0m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mon_search_end\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras_tuner\\engine\\tuner.py\u001b[0m in \u001b[0;36mrun_trial\u001b[1;34m(self, trial, *fit_args, **fit_kwargs)\u001b[0m\n\u001b[0;32m    181\u001b[0m         \u001b[0mcopied_fit_kwargs\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m\"callbacks\"\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mcallbacks\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    182\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 183\u001b[1;33m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_build_and_fit_model\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrial\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mfit_args\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mcopied_fit_kwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    184\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    185\u001b[0m     \u001b[1;32mdef\u001b[0m \u001b[0msave_model\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mself\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mtrial_id\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mmodel\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mstep\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;36m0\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\engine\\tuner.py\u001b[0m in \u001b[0;36m_build_and_fit_model\u001b[1;34m(self, trial, fit_args, fit_kwargs)\u001b[0m\n\u001b[0;32m     97\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m     98\u001b[0m         \u001b[0mmodel\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mhypermodel\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mbuild\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtrial\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mhyperparameters\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m---> 99\u001b[1;33m         \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0madapt\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mmodel\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mfit_kwargs\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m\"x\"\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    100\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    101\u001b[0m         _, history = utils.fit_with_adaptive_batch_size(\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\engine\\tuner.py\u001b[0m in \u001b[0;36madapt\u001b[1;34m(model, dataset)\u001b[0m\n\u001b[0;32m    130\u001b[0m             \u001b[1;32mwhile\u001b[0m \u001b[0mlayer\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    131\u001b[0m                 \u001b[1;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlayer\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mpreprocessing\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mPreprocessingLayer\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 132\u001b[1;33m                     \u001b[0mlayer\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0madapt\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtemp_x\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    133\u001b[0m                 \u001b[0mtemp_x\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mtemp_x\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mmap\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlayer\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    134\u001b[0m                 \u001b[0mlayer\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mget_output_layer\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlayer\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0moutput\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\autokeras\\keras_layers.py\u001b[0m in \u001b[0;36madapt\u001b[1;34m(self, data)\u001b[0m\n\u001b[0;32m    114\u001b[0m                 \u001b[1;32mcontinue\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    115\u001b[0m             \u001b[0mdata_column\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mdata\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mmap\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;32mlambda\u001b[0m \u001b[0mx\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mtf\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mslice\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m[\u001b[0m\u001b[1;36m0\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mindex\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m[\u001b[0m\u001b[1;33m-\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;36m1\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 116\u001b[1;33m             \u001b[0mencoding_layer\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0madapt\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mdata_column\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mmap\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mdata_utils\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mcast_to_string\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    117\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    118\u001b[0m     \u001b[1;32mdef\u001b[0m \u001b[0mget_config\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mself\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras\\engine\\base_preprocessing_layer.py\u001b[0m in \u001b[0;36madapt\u001b[1;34m(self, data, batch_size, steps)\u001b[0m\n\u001b[0;32m    246\u001b[0m       \u001b[1;32mwith\u001b[0m \u001b[0mdata_handler\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mcatch_stop_iteration\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    247\u001b[0m         \u001b[1;32mfor\u001b[0m \u001b[0m_\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mdata_handler\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0msteps\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 248\u001b[1;33m           \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_adapt_function\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0miterator\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    249\u001b[0m           \u001b[1;32mif\u001b[0m \u001b[0mdata_handler\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mshould_sync\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    250\u001b[0m             \u001b[0mcontext\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0masync_wait\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\def_function.py\u001b[0m in \u001b[0;36m__call__\u001b[1;34m(self, *args, **kwds)\u001b[0m\n\u001b[0;32m    883\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    884\u001b[0m       \u001b[1;32mwith\u001b[0m \u001b[0mOptionalXlaContext\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_jit_compile\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 885\u001b[1;33m         \u001b[0mresult\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_call\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m*\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mkwds\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    886\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    887\u001b[0m       \u001b[0mnew_tracing_count\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mexperimental_get_tracing_count\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\def_function.py\u001b[0m in \u001b[0;36m_call\u001b[1;34m(self, *args, **kwds)\u001b[0m\n\u001b[0;32m    931\u001b[0m       \u001b[1;31m# This is the first call of __call__, so we have to initialize.\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    932\u001b[0m       \u001b[0minitializers\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;33m[\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 933\u001b[1;33m       \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_initialize\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mkwds\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0madd_initializers_to\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0minitializers\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    934\u001b[0m     \u001b[1;32mfinally\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    935\u001b[0m       \u001b[1;31m# At this point we know that the initialization is complete (or less\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\def_function.py\u001b[0m in \u001b[0;36m_initialize\u001b[1;34m(self, args, kwds, add_initializers_to)\u001b[0m\n\u001b[0;32m    757\u001b[0m     \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_graph_deleter\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mFunctionDeleter\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_lifted_initializer_graph\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    758\u001b[0m     self._concrete_stateful_fn = (\n\u001b[1;32m--> 759\u001b[1;33m         self._stateful_fn._get_concrete_function_internal_garbage_collected(  # pylint: disable=protected-access\n\u001b[0m\u001b[0;32m    760\u001b[0m             *args, **kwds))\n\u001b[0;32m    761\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\function.py\u001b[0m in \u001b[0;36m_get_concrete_function_internal_garbage_collected\u001b[1;34m(self, *args, **kwargs)\u001b[0m\n\u001b[0;32m   3064\u001b[0m       \u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mkwargs\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3065\u001b[0m     \u001b[1;32mwith\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_lock\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 3066\u001b[1;33m       \u001b[0mgraph_function\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0m_\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_maybe_define_function\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mkwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   3067\u001b[0m     \u001b[1;32mreturn\u001b[0m \u001b[0mgraph_function\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3068\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\function.py\u001b[0m in \u001b[0;36m_maybe_define_function\u001b[1;34m(self, args, kwargs)\u001b[0m\n\u001b[0;32m   3461\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3462\u001b[0m           \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_function_cache\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mmissed\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0madd\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mcall_context_key\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 3463\u001b[1;33m           \u001b[0mgraph_function\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_create_graph_function\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mkwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   3464\u001b[0m           \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_function_cache\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mprimary\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mcache_key\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mgraph_function\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3465\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\function.py\u001b[0m in \u001b[0;36m_create_graph_function\u001b[1;34m(self, args, kwargs, override_flat_arg_shapes)\u001b[0m\n\u001b[0;32m   3296\u001b[0m     \u001b[0marg_names\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mbase_arg_names\u001b[0m \u001b[1;33m+\u001b[0m \u001b[0mmissing_arg_names\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3297\u001b[0m     graph_function = ConcreteFunction(\n\u001b[1;32m-> 3298\u001b[1;33m         func_graph_module.func_graph_from_py_func(\n\u001b[0m\u001b[0;32m   3299\u001b[0m             \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_name\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   3300\u001b[0m             \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_python_function\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\framework\\func_graph.py\u001b[0m in \u001b[0;36mfunc_graph_from_py_func\u001b[1;34m(name, python_func, args, kwargs, signature, func_graph, autograph, autograph_options, add_control_dependencies, arg_names, op_return_value, collections, capture_by_value, override_flat_arg_shapes, acd_record_initial_resource_uses)\u001b[0m\n\u001b[0;32m   1005\u001b[0m         \u001b[0m_\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0moriginal_func\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mtf_decorator\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0munwrap\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mpython_func\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1006\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 1007\u001b[1;33m       \u001b[0mfunc_outputs\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mpython_func\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m*\u001b[0m\u001b[0mfunc_args\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mfunc_kwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   1008\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1009\u001b[0m       \u001b[1;31m# invariant: `func_outputs` contains only Tensors, CompositeTensors,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\eager\\def_function.py\u001b[0m in \u001b[0;36mwrapped_fn\u001b[1;34m(*args, **kwds)\u001b[0m\n\u001b[0;32m    666\u001b[0m         \u001b[1;31m# the function a weak reference to itself to avoid a reference cycle.\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    667\u001b[0m         \u001b[1;32mwith\u001b[0m \u001b[0mOptionalXlaContext\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mcompile_with_xla\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 668\u001b[1;33m           \u001b[0mout\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mweak_wrapped_fn\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m__wrapped__\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m*\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mkwds\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    669\u001b[0m         \u001b[1;32mreturn\u001b[0m \u001b[0mout\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    670\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\.conda\\envs\\deepchem-test\\lib\\site-packages\\tensorflow\\python\\framework\\func_graph.py\u001b[0m in \u001b[0;36mwrapper\u001b[1;34m(*args, **kwargs)\u001b[0m\n\u001b[0;32m    992\u001b[0m           \u001b[1;32mexcept\u001b[0m \u001b[0mException\u001b[0m \u001b[1;32mas\u001b[0m \u001b[0me\u001b[0m\u001b[1;33m:\u001b[0m  \u001b[1;31m# pylint:disable=broad-except\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    993\u001b[0m             \u001b[1;32mif\u001b[0m \u001b[0mhasattr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0me\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m\"ag_error_metadata\"\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 994\u001b[1;33m               \u001b[1;32mraise\u001b[0m \u001b[0me\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mag_error_metadata\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mto_exception\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0me\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    995\u001b[0m             \u001b[1;32melse\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    996\u001b[0m               \u001b[1;32mraise\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mValueError\u001b[0m: in user code:\n\n    C:\\Users\\rketk\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras\\engine\\base_preprocessing_layer.py:122 adapt_step  *\n        self.update_state(data)\n    C:\\Users\\rketk\\.conda\\envs\\deepchem-test\\lib\\site-packages\\keras\\layers\\preprocessing\\index_lookup.py:521 update_state  **\n        raise ValueError(\n\n    ValueError: Cannot adapt StringLookup layer after setting a static vocabulary via init argument or `set_vocabulary`.\n"
     ]
    }
   ],
   "source": [
    "reg = ak.StructuredDataRegressor(overwrite=True, max_trials=3, metrics=['mae'])\n",
    "reg.fit(x=train_data, y=train_data_y)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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      "[[2.1947773]\n",
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      " [2.6048737]\n",
      " [2.0896816]\n",
      " [2.7665782]\n",
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      " [3.358359 ]\n",
      " [2.3960814]\n",
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      " [2.4491696]\n",
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      " [2.0453453]\n",
      " [1.9277184]\n",
      " [2.736012 ]\n",
      " [1.9301995]]\n",
      "24/24 [==============================] - 14s 92ms/step - loss: 0.5148 - mae: 0.5256\n",
      "[0.514775276184082, 0.5256365537643433]\n"
     ]
    }
   ],
   "source": [
    "predicted_y = reg.predict(test_data)\n",
    "print(predicted_y)\n",
    "print(reg.evaluate(x=test_data, y=test_data_y))"
   ]
  }
 ],
 "metadata": {
  "interpreter": {
   "hash": "2d9ef161e060c37aa994177a4d833cab797e22621213b4f88b9fe284585c74c2"
  },
  "kernelspec": {
   "display_name": "Python 3.9.7 64-bit ('deepchem-test': conda)",
   "language": "python",
   "name": "python3"
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  "language_info": {
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    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
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   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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 },
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}