{
 "cells": [
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Hyperparameter optimization"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Superconductivty Data Set: Predict the critical temperature based on 81 material features."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt\n",
    "from sklearn.model_selection import train_test_split\n",
    "from sklearn.metrics import mean_squared_error"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "filename = \"https://www.physi.uni-heidelberg.de/~reygers/lectures/2021/ml/data/train_critical_temp.csv\"\n",
    "df = pd.read_csv(filename, engine='python')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "df.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "y = df['critical_temp'].values\n",
    "X = df[[col for col in df.columns if col!=\"critical_temp\"]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.3, shuffle=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "from sklearn.neural_network import MLPRegressor\n",
    "import time\n",
    "\n",
    "mlpr = MLPRegressor(hidden_layer_sizes=(50,50), activation='relu', random_state=1, max_iter=5000)\n",
    "\n",
    "start_time = time.time()\n",
    "mlpr.fit(X_train, y_train)\n",
    "run_time = time.time() - start_time\n",
    "\n",
    "print(run_time)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "y_pred = mlpr.predict(X_test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "plt.scatter(y_test, y_pred, s=2)\n",
    "plt.xlabel(\"true critical temperature (K)\", fontsize=14)\n",
    "plt.ylabel(\"predicted critical temperature (K)\", fontsize=14)\n",
    "plt.savefig(\"critical_temperature.pdf\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "rms = np.sqrt(mean_squared_error(y_test, y_pred))\n",
    "print(f\"root mean square error {rms:.2f}\")"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Now try to optimize the hyperparameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "from sklearn.model_selection import GridSearchCV\n",
    "\n",
    "### Your code here\n"
   ]
  }
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