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+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Cell_volume(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"name":"python3","display_name":"Python 3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb","executionInfo":{"status":"ok","timestamp":1616597144268,"user_tz":0,"elapsed":2186,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *"],"execution_count":1,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"status":"ok","timestamp":1616597168920,"user_tz":0,"elapsed":26816,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"7c8dbe3e-959e-410f-a310-1ad2f1d379fe"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":2,"outputs":[{"output_type":"stream","text":["Mounted at /content/drive\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ","executionInfo":{"status":"ok","timestamp":1616597192995,"user_tz":0,"elapsed":20170,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":3,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP","executionInfo":{"status":"ok","timestamp":1616597201704,"user_tz":0,"elapsed":28272,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":4,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"id":"alrEPOXwwo9u","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616597205976,"user_tz":0,"elapsed":29083,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"17647d6c-bdbd-4a5d-c9af-9fabdbbe4353"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":5,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"status":"ok","timestamp":1616598761239,"user_tz":0,"elapsed":874,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"31331754-da8a-44e3-b52e-21242671da36"},"source":["train_mord3d_full = train_mord3d.iloc[:, 1:-3].dropna(axis= 1, how=\"any\")\n","train_mord3d_full.shape"],"execution_count":20,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 173)"]},"metadata":{"tags":[]},"execution_count":20}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"status":"ok","timestamp":1616598761627,"user_tz":0,"elapsed":446,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"210fd9cc-f3d2-47c7-8774-4aa0bf325c53"},"source":["test_mord3d_full = test_mord3d[train_mord3d_full.columns]\n","test_mord3d_full.shape"],"execution_count":21,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 173)"]},"metadata":{"tags":[]},"execution_count":21}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"status":"ok","timestamp":1616598763173,"user_tz":0,"elapsed":1179,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"24188156-dd71-4892-c597-d397ec261745"},"source":["train_PCA = decomposition.PCA(n_components=.95)\n","scaler_for_PCA = preprocessing.StandardScaler()\n","train_mord3d_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_mord3d_full))\n","test_mord3d_PCA = train_PCA.transform(scaler_for_PCA.transform(test_mord3d_full))\n","print(train_mord3d_PCA.shape, test_mord3d_PCA.shape)"],"execution_count":22,"outputs":[{"output_type":"stream","text":["(13449, 45) (3363, 45)\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"markdown","metadata":{"id":"uu2z9RWM9ygY"},"source":[""]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O"},"source":["#Random Forest?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS"},"source":["target = \"calculated_density\""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF","executionInfo":{"status":"ok","timestamp":1616599807267,"user_tz":0,"elapsed":196900,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"cell_volume\"\n","regressor = RandomForestRegressor(n_estimators=150, random_state=0)\n","regressor.fit(train_mord3d_PCA, train_crystals[target])\n","y_pred = regressor.predict(train_mord3d_PCA)"],"execution_count":33,"outputs":[]},{"cell_type":"code","metadata":{"id":"7pcd6oIv_Ubw","colab":{"base_uri":"https://localhost:8080/","height":295},"executionInfo":{"status":"ok","timestamp":1616599809325,"user_tz":0,"elapsed":198357,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"51d8c31e-c6cf-4f77-dd78-ee60423a2dbb"},"source":["predictions = regressor.predict(train_mord3d_PCA)\n","plt.plot(train_crystals[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":34,"outputs":[{"output_type":"display_data","data":{"image/png":"iVBORw0KGgoAAAANSUhEUgAAAYwAAAEWCAYAAAB1xKBvAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAALEgAACxIB0t1+/AAAADh0RVh0U29mdHdhcmUAbWF0cGxvdGxpYiB2ZXJzaW9uMy4yLjIsIGh0dHA6Ly9tYXRwbG90bGliLm9yZy+WH4yJAAAgAElEQVR4nO3deZwdZZ3v8c+3O2lIZwHSiQxbOiC4RAcBI4uOygVUjDKgMgrTQAQ10O114nUchYlX0TFz1VERR8Mii0BaERGVYXBhE2cYBYPsIBIlCTsh7ES25Hf/eJ6iK6dPnVNnX/r3fr3q1XWq6lQ9dXJSv/PsMjOcc865cnpanQDnnHOdwQOGc865XDxgOOecy8UDhnPOuVw8YDjnnMvFA4ZzzrlcPGC4cSR9V9IX4/qbJd3ZpOuapJ2bca2M66+SdECrrl8NSU9L2qnV6Wgnkn4l6cOtTkc38oDRoeLD7S/xgfFQfMhPq/d1zOy/zOyVOdLzQUn/Xe/ru9LMbJqZ/bmWc6R/IJQ4pqXB3LUHDxid7SAzmwbsAcwHPlN4gKRJTU+Vm3D8ezYxeMDoAmZ2H/Az4LXw0q/Bj0q6C7grbnu3pBslPS7pfyTtmrxf0u6Sfi/pKUk/ADZP7dtX0r2p1ztIukjSWknrJH1L0quBU4F9Yo7n8XjsZpK+KmlNzAWdKmlK6lz/JOkBSfdLOibr/iQl502WZyWtKnLctjHXNbPg3h6RNFnSyyVdGdP9iKRRSVtmXHOTX91FPodtJf0ofg53S/qHEul/l6QbJD0p6R5JJxbsP0rS6piu/5suGpO0p6TfxH+3B+Ln3Zd670u//GOavy3pP+O/5bWSXh73SdJJkh6O6bhF0mslLQKGgE/Fz/Y/iqT/13H1pnjMB5LPQ9KnJT0InF0sl1mQvpLfh9R7Nov3+9rUttnx3/ZlkraSdEn87B+L69tnfPYnSlqeej03pmlSfL2FpDPjZ3ufpC9K6o37dpZ0taQn4vflB1n/xhOFB4wuIGkHYAFwQ2rzIcBewDxJuwNnAccCA8BpwMXxP2Yf8BPgPGAm8EPgfRnX6QUuAVYDc4HtgPPN7A7gOOA3sYgkeQh/CXgFsBuwczz+s/FcBwKfBN4G7AJk1h2YWXLeacBWwLXA94scdz/wm4L0/z1woZm9AAj4f8C2wKuBHYATs66bRVIP8B/ATfGe9gc+LukdGW95BjgK2BJ4FzAs6ZB4rnnAMsJDextgi3jOxAbg/wCzgH3itUZKJO8w4POEz2klsDRufzvwFsK/xxbA+4F1ZnY6MAp8JX7GBxWe0MzeEldfF49JHpx/RfjODAKLSqQpkfl9KLjec8BFwOGpze8HrjazhwnPrbPjdecAfwG+leP6xXwXeDGmZ3fC55TUf/wL8EvCZ7k98O9VXqN7mJkvHbgAq4CngccJD/BlwJS4z4D9UseeAvxLwfvvBN5KeIjcDyi173+AL8b1fYF74/o+wFpgUpH0fBD479RrER6UL09t2we4O66fBXwpte8VMd07l7nvUwhBqydj/4eBK1NpuAd4S8axhwA3FHymB8T17yafQZHPYS9gTcG5TgDOzvlv9w3gpLj+WeD7qX39wPNJOoq89+PAj1OvX/rMYprPSO1bAPwhru8H/BHYu/CzK7zXjOtu8m8TP4/ngc2zvgPp95X7PhS53gHAn1KvrwGOyjh2N+Cx1OtfAR+O6ycCy1P75sY0TQK2Bp4j/r+J+w8Hrorr5wKnA9tX+/+02xYvd+xsh5jZ5Rn77kmtDwILJX0sta2P8EvbgPss/g+JVmeccwdgtZm9mCNtswkPv+slJdsE9Mb1bYHrc1zzJZKOJTyo9jKzjXHb06lD5gE/Av5d0jaEILQR+K947NbAycCbgemEX6qP5biXQoPAtopFb1Fvcp0i6d6L8Ov6tYTPfTNCTg7C5/DSv5WZrZe0LvXeVwBfJ9RR9RMedOnPrdCDqfX1wLR43islfQv4NjAo6SLgk2b2ZNm7zbbWzJ7NeWy570Ohq4D++Nk9RAgKPwaQ1A+cBBxI+PUPMF1Sr5ltqCD9g8Bk4IFUmnoY+/f4FCGXcZ2kx4CvmdlZFZy/63iRVPdKB4B7gKVmtmVq6Tez7wMPANsp9T+GkM0v5h5gjopXcBYOe/wIoajgNalrbmGhWIl43R1yXBMIzXsJ/3kPTj/kLBZVxWWNmT1GKEb4AKE46vxUMPzXmM6/NrMZwBGEh1YxzxAecIm/Sq3fQ/hlnP48p5vZgoxzfQ+4GNjBzLYg1Pck132AUNyR3OcUQrFh4hTgD8AuMc3/XCLNJZnZN83s9YTA+grgn5Jd1ZyvyPs2+cwkpT+zct+HwrRuAC4g/OI/HLjEzJ6Ku/8ReCXhh8MMQi4Zin8u5f4dnwNmpdI0w8xeE9PwoJl9xMy2JRTnLtMEbynmAWNi+A5wnKS9YuXn1FgRO51Q5v8i8A8KFcPvBfbMOM91hAfcl+I5Npf0prjvIWD7pEI25gC+A5wk6WUAkrZLlfNfAHxQ0rz4i/FzWYmPdTQXEIok/pjjfr9HqDM4NK4nphOK8Z6QtB1jD8xibgQWSJoZH3wfT+27DngqVvhOkdQbK5DfkHGu6cCjZvaspD0JgSxxIXCQpDfGz+5ENn3wTQeeBJ6W9CpguPStFyfpDfHffzLhIfosIfcF4d+uXF+OPMfcBLxG0m6SNidVP5Tj+1DM9wiBf4jx/45/AR5XaOCQ+d0h/Du+RdIcSVsQig6TND1A+HHxNUkzJPUoNIx4a0zf36Uq0x8jBMiNTGAeMCYAM1sBfIRQMfgYoTL0g3Hf88B74+tHCf9BL8o4zwbgIEKZ9Brg3ng8wJXAbcCDkh6J2z4dr/VbSU8ClxN+GWJmPyOU5V8Zj7myxC3sTyhvvlBjLaVuK3H8xYSK9AfN7KbU9s8TmiA/Afxn1n1G5xEegKsID5WXWsjEz+HdhGKSuwm/ns8gVCYXMwJ8QdJThDqLC1Lnug34GHA+IRg/DTxM+OULoWHA3wNPER641bbUmRHf/xih+G8d8G9x35mExhGPS/pJxvtPBM6Jx7y/2AExmH+B8O98F1DYLyfz+5BxvmsJwW1bQivAxDeAKYTP/bfAz0uc4zLCZ3YzoSjvkoJDjiIUE95O+GwuJDQ+AHgDcG0s9rwYWGw19nnpdNq06No510oKnS8fJxRB3d3q9DiX5jkM51pM0kGS+iVNBb4K3ELI2TjXVjxgONd6BxOaNt9PKEo7zDzr79qQF0k555zLxXMYzjnncunKjnuzZs2yuXPntjoZzjnXUa6//vpHzGx21v6uDBhz585lxYoVrU6Gc851FEklR1zwIinnnHO5eMBwzjmXiwcM55xzuXjAcM45l4sHDOecc7l4wHDOtY3RUZg7F3p6wt/R0VanyKV1ZbNa51znGR2FRYtg/frwevXq8BpgaKh16XJjPIfhnGu6YjmJJUvGgkVi/fqw3bUHz2E455qqWE7iiCOyj1+zpjnpcuV5DsM51zQjIyE4FOYkSplTcvJe10weMJxzTTEyAqecUtl7+vth6dLGpMdVzgOGc64pTj89/7ESDA6G93iFdz7NaGHmdRjOuabYsCHfcYODsGpVQ5PSdZrVwsxzGM65pujtLX+MF0FVp1ktzDxgOOeaIvnFm8WLoKqX1ZKs3i3MPGA455pi2TIYHg5l7ImpU2H5cjALxVAeLKqT1ZKs3i3MPGA455pm2bJQl2EWlqef9iBRD0uXhuK8tEYU73nAcM65Djc0FIrzBgcb28LMW0k551wXGBpqfG7NcxjOOedy8YDhnHNN0A1Dt3uRlHPONVi3DN3e8ByGpF5JN0i6JL7eUdK1klZK+oGkvrh9s/h6Zdw/N3WOE+L2OyW9o9Fpds65euqWodubUSS1GLgj9frLwElmtjPwGPChuP1DwGNx+0nxOCTNAw4DXgMcCCyTlKPPqHPOtYdmdaxrtIYGDEnbA+8CzoivBewHXBgPOQc4JK4fHF8T9+8fjz8YON/MnjOzu4GVwJ6NTLdzrvO0cx1BszrWNVqjcxjfAD4FbIyvB4DHzezF+PpeYLu4vh1wD0Dc/0Q8/qXtRd7zEkmLJK2QtGLt2rX1vg/nXBtL6ghWrw4dApM6gnYJGs3qWNdoDQsYkt4NPGxm1zfqGmlmdrqZzTez+bNnz27GJZ1zbaLd6wia1bGu0RrZSupNwN9KWgBsDswATga2lDQp5iK2B+6Lx98H7ADcK2kSsAWwLrU9kX6Pc851RB1BMzrWNVrDchhmdoKZbW9mcwmV1lea2RBwFXBoPGwh8NO4fnF8Tdx/pZlZ3H5YbEW1I7ALcF2j0u2c6zzdUkfQ7lrRce/TwCckrSTUUZwZt58JDMTtnwCOBzCz24ALgNuBnwMfNbOcU7E45yaCbqkjaHcKP+K7y/z5823FihWtToZzrolGR0OdxZo1IWexdGnnFwE1m6TrzWx+1n7v6e2c6wrdUEfQ7nwsKeecc7l4wHDOuQq0cwfBRvMiKeecy6lbBhGslucwnHOOfDmHdu8g2GgeMJxzXStv8VGxoUWOPDL0yk6/rxM6CDaSF0k557pSJcVHxXIOSY+D9PvmzAmvC02UDoKew3DOdaVKio/K5RCS9030DoIeMJxzXSkrCKxePb6IaubMfOfrlkEEq+VFUs65rpRVfASbDoFeyflgYncQ9ByGc64rFSs+KpQUNT36aOnjJFiwoH5p61QeMJxzXamw+ChLMvZUKWZw6qkwMlLfNHYaDxjOua6SbkqbVFRv3BgCRzHJQIXlciNJ0JhIPbsLecBwznWEPH0qSk3VWqqFU97ciNnE6aRXjA9v7pxre4V9KiA87AtbKM2dW7yie3AQVq3KPwR61nkgBJSNG2u4mTZWbnhzDxjOubZXLhAkenrGOtylVfqQHx0NPb2Lnavwmt2kXMDwIinn3DjtNiJr3iE56jVV69AQHHfc+OKpidRJrxgPGM51uUof/qXqAVolbyCoZ0/sZcvgvPMmbie9osys65bXv/715txEtny52eCgGZhJ4W+y9PeH/VmS9xUug4NNSnwRy5eb9fVtmp6+vuL3kdy7FP5m3Wve4yYSYIWVeLZ6DsO5DpfOQUyfHn4NH3HEWJl/YTl8ueG423VE1sL7yKp+HRoKdQwbN4a/xXIE7ZiL6gQeMJzrYIUPvqefzve+Ug//etUD1NOSJfDCC5tue+GF8YEvb/HbRJ/XoloeMJzrMOmH4sKF4x98eZR6+LfjiKx5cj2V5BraNRfV7jxgONdBCh+KGzZUfo5yD/92HJE1azTZnp6xgFBJrqEdc1GdwAOGcx2k2EMxj6R5aN6Hf556gFpVMhvek08W37dhw1guIm8uJOnT4U1mq1CqRrxTF28l5bpVYYunPMu0ae3VAmj5crOBgfHpzGq9ldVqq7AFV7nWXcuXh2uk9yWfp7eSCvBWUs51j6wik97e8It52rSxX869vTA8DE891R59B0ZHYdas0IJr3brx+9evD3UyhTmOPPUKq1cXr/BPcg2jo8Xre8zGem63w2fU7jxgONdBsiqkzzknFB899VT4awYvvhg6n7WDpO6lWKBI27BhrML6iCNCgMkzG540/twDA6H4DcK1s+p7vKI7P59xz7kOkvwKzjOAXjuptu5l3Tro64PJk8c3q01IxftkTJsWPpe5c0tf2yu68/MchnMtVunQHc2okK63Wn7FP/88zJgx1mprYCAsSQuurA58yTVLXdsruivjOQznWqhw2O70PNOdEAjyKjW/dh6PPgqPPFJ8X9ZItknOIevavb2tby7caTyH4VwLTZQex3lmtCullo6Gpep9PFhUxgOGcy3Uyh7HzRjCPLnGkUfClCljRUk9FTx5au1o2I4dETtWqTa3nbp4PwzXKRo5Mmyp0ViL9UkoN4pt3nOnjyk2wuzwcP4+JN4/orko0w+j5Q/3RiweMFynqPXBXXiu5CE+MGA2eXL2eWsJVHnTXKxzXiVLK4dTn6jKBQyfotW5Fss7z3S5cxTOeV1M0kmtlqlM806XWjj0RqWWL/dio2bzOb2dmwCyHuKFkoCQ96FfTFawSd6fBL5aWkUNDGS3inKNU9c5vSVtJWnX2pPlnKunvJXkSWujWoYwL9ViKT20eLUmT4aTT67+/a5xygYMSb+SNEPSTOD3wHckfb3xSXPO5ZWnt3I6INTScqjWJrLlzJjhRVHtKk8OYwszexJ4L3Cume0FHFDuTZI2l3SdpJsk3Sbp83H7jpKulbRS0g8k9cXtm8XXK+P+ualznRC33ynpHdXcqHPdpLBJ7IIF4x/ifX2b9oguDAjV9hgvDDa9vfW5p8Sjj9b3fK5+8gSMSZK2Ad4PXFLBuZ8D9jOz1wG7AQdK2hv4MnCSme0MPAZ8KB7/IeCxuP2keByS5gGHAa8BDgSWSarzV9S5zpAe8TVd/HPOOWE01nSO4ayzQj1Ao4cQqWYSp1J8bKf2lSdgfAH4BfAnM/udpJ2Au8q9KbbSSgYcnhwXA/YDLozbzwEOiesHx9fE/ftLUtx+vpk9Z2Z3AyuBPXOk27mukWdo8EsvDcVFc+aEOo0lS+rfGa9YwKrW8HDx7QsWVH9O11hlA4aZ/dDMdjWz4fj6z2b2vjwnl9Qr6UbgYeAy4E/A42b2YjzkXmC7uL4dcE+8xovAE8BAenuR96SvtUjSCkkr1q5dmyd5zrWlwuKmkZF8Q4OvXg1HH71pzuPoo0vPZFdJT++8Q5TnlQw9XujSS+tzfld/eSq9XyHpCkm3xte7SvpMnpOb2QYz2w3YnpAreFVNqS19rdPNbL6ZzZ89e3ajLuNcQxXO2b16NZx6ar6hwXt6xg8B/sILsHhxvuskU51mBZLFi6sbojyLz0/RefKMVvsd4J+A0wDM7GZJ3wO+mPciZva4pKuAfYAtJU2KuYjtgfviYfcBOwD3SpoEbAGsS21PpN/jXFcpNhhhnmKf/v7sh3mxHEGxh//69XDUUTBpUhhSHMYCyTXXVJ+zGBgIc1PkbWrrdRjtK08dRr+ZXVew7cWiR6ZImi1py7g+BXgbcAdwFXBoPGwh8NO4fnF8Tdx/ZeyqfjFwWGxFtSOwC1CYHufaSrUD+1Xz6zo9s1zetGU9/DduHAsWifXr4ZRT8p27sHd3f3/oU7FqVb6e3z4/RZsrNW5I7AX+M+DlwO/j60OBn+V4367ADcDNwK3AZ+P2nQgP/JXAD4HN4vbN4+uVcf9OqXMtIdR/3Am8s9y1fSwp1yrLlxcfQynv+FBZYzxJ47cNDGx6zqyxmwYG8l2j1qW/PwwsmDUoYdZ1e3tLD2LomodaBx+MD/jLgfWEoqD/BuaWe18rFw8YrpmGh8NDr9bB9JYvN5s6tfh799+/+tFhC48tFnxqXfI87Os50KJrjJoDxksHwlRget7jW7l4wHDNUslQ3VL2eYo9TKsZuTXPsOP1zmEMDJS/ZiXpc61TLmCUHXxQ0mczirK+kL/gq7l88EHXLJMm5e+4Vmpgv3KDB+YZRTavvCPb5tHXF8JGunVWf79PUNSp6jH44DOpZQPwTmBuXVLnXIfLGyzKVeaWq+yuZ8uhZGiPgYHazjMwANOnj2/K241TzLogT8e9r6WWpcC+hHoN5ya8POMoJa2YSv3iLhUQGtFyaGgoNHWtxbRp2eM+eV+K7lTNnN79hL4Qzk14ixZl7xscDJMAPfJI+eKZrBFg8wQbqK4Zb60P9WTei2K8L0V3ytPT+xZJN8flNkLT1m80PmnOtb9ly8KYSElOo7c3vDYrP+Bf+iG/ZMn4wQPzBpusXtsjI+OHGEm/njmztntPZgesdl4N13nyVHoPpl6+CDxkY2NBtSWv9HbtrljFc7WVxVkV5lLpXuKTJ4djCjvq5ZFOaz2mmHXtoepKb0kz46RJT6WWvwDJZErOOfIVBxUekzU0RzWVxVlFS2V+C/LCC6HSutLK78K5NaqdV8N1nswchqS7AQOKdeg3M2vbim/PYbhmKZZT6Ik/wzZuDEVU++4Lv/lNvmas1TSfzTufd6nrFeYSFiyAM8/cNPfR1xfm2PCA0L2qzmGY2Y5mtlP8W7i0bbBwrtHSuYWFC8cHgo0bxx76GzbAFVfk7/MwZ07lFdi1zB/R0zNWh7J06Vgu4U1vghcLCp4LX7uJp2wdBoCkrQiD/m2ebDOzXzcwXTXxHIZrhNHRUJRUr/kgCvX3hwB0zjmV1W3UksMovH5ynVmzit/nwECoiHfdqeaOe5I+DPyaMOve5+PfE+uVQOc6wcgIHHlk44JFUi9w6aWl6zaSGe+ksMyaVZ9gUXidrPts1P27zpBnPozFwBuA35rZ/5L0KuBfG5ss51ovKdev1wM5S3rIkCOPLH7M6tUhODzxxKZFQ/V+gHuHO1dKno57z5rZswCSNjOzPwCvbGyynGutdN+GRirss1Cqw9u6ddn1CIVzTZSbe2Lq1OLba+2b4bpbnoBxb5wI6SfAZZJ+CjT4v5FzrVVs5rs8BgdDx70sU6du2jmvsG4iq8d3OWbhfFC+/wXAM8+U3p/V1LbW8adcZ8szltR7zOxxMzsR+L/AmcAhjU6Yc61UTdFMkltYtiz00u7r23R/Xx+cdtpYn4WlS0NgSreGSgYGHBwsdoVsSbHW4GD5YFFKMjbUySeHjn1pkyeH7W4CKzX2eWxB9U3gjeWOa6fF58Nwtco7Z0Sp2eJKzf1QbjKh5cvzTcoEZpMnj72v1smR0vNu+NwVEw91mHFvIXApYYrUrwLzy72n1YsHDFerchMaFT6oK5UVkJIHc7lrpycvyjMNap7FZ79z5QJGniKpc8xsAaGl1J3AlyXd1Zj8jnPtIV00JIWy+/Rw4AMDcPbZ4/tG5O10l1XktXp1/vqTpE9ELXUgvb3Z9SnOFcrTrDaxM/AqYBC4ozHJca59DA1V9gAtHCYkGTU2OVfanDnZAwbW0jIruU7hMB8XXDC+Ca7PjOcqlafj3ldijuILwC2EIqmDGp4y5zpMsZxB1oCCS5cWb/pqFVRYr1tXPEdTOBjgsmUhJ7J8eekWWs6Vk2d482OBH5lZxwwI4EODuHrLM4R3T0/xB37WgILl+kqUI8GUKfUZIt05qMPQIGZ2WicFC+cKHXDA2FAaUnhdiawJipL6ieRXftZvr6zOeJU2nS1kVr8h0p3Lo5opWp3rGAccEEaLTbviisqCRqmipjw9wrNGk622k145PryHaxQPGK7tVDM/dZbCYFFqe9Z1sx7Aa9bka9F06aXFtxe2xEqmec2jvz+717XPp+0apeyMe1lLMxPpJo5yxT+tuG7WA3jOnHy/5levzg5+6QrqrImTpOIV1ief7PNpuybL6qAB3A38Of7dADwCrIvrd5fq3NHqxTvuda5SHdqqUa5Xc9JRLeu6Sce4wo50fX1hXz07x2Wdr9S9e29sV09U23HPxmbWuxw4yMxmmdkA8G7gl40NY26iKlX8U43998/el85FZJ0/6btQ2InPrLqhxbMqpUdH4amnxm+fPLl0jsHn03bNlKdZ7S1m9tfltrUTb1bbubJmj0vPGZFX3vksktZKWccVXrvWGe6KNbPNOqfPcOeaqeZmtcD9kj4jaW5clgD31y+Jzo0p1nKomnL5SuazWLOm9PnT5xgdzXfOpK6hGLOwP0/FejJ6rHPtIE/AOByYDfwYuCiuH97IRLmJq7DlUKkeyaOjMH36WP+Knp4wlSpUNp9FnlZF06eHsaSOOCL/OZcuHT9EeFpSJDYyEtJebdqca5ayRVIvHShNNbMy0660By+S6n4jI3DKKcX3DQ9n72uGpLc1wAc/mD1LXiJrwiPvte2areYiKUlvlHQ7ccBBSa+TtKyOaXSuor4Xo6Nw6qnZ+0sFi2nTsqcnrZcpU8LfxYvLBwsoHix6ez1YuPaTp9L7WuBQ4GIz2z1uu9XMXtuE9FXFcxidpXCUVyj967rWSudm6O+vborXRNb4U841Uj0qvTGzewo2bagpVc6lVDLKK3TG0Bd5g0XWAIRed+HaUZ6AcY+kNwImabKkT+LzYbg6qrTvxcwuGWdAgv32897arnPkCRjHAR8FtgPuA3YDRhqZKDexlBp6o5hnn21cWrJsvnn9z2kGK1fmbxXmXKvlCRivNLMhM9vazF5mZkcAry73Jkk7SLpK0u2SbpO0OG6fKekySXfFv1vF7ZL0TUkrJd0saY/UuRbG4++StLDam3XtqZK+F6Oj8EwT2+r194dWV1nNXmu1Zo331nadI89/g3/Pua3Qi8A/mtk8YG/go5LmAccDV5jZLsAV8TXAO4Fd4rIIOAVCgAE+B+wF7Al8LgkyrjtU0vfi2GObl64kHZdeWlsFdileV+E6Seac3pL2Ad4IzJb0idSuGUDZgZjN7AHggbj+lKQ7CMVaBwP7xsPOAX4FfDpuPzcOgPVbSVtK2iYee5mZPRrTdRlwIPD93Hfp2l6e+bNHRpqbu0jUo5K9pyc0lX3hhbFtXlfhOk2pHEYfMI0QVKanlicJzWxzkzQX2B24Ftg6BhOAB4Gt4/p2QLo11r1xW9b2wmsskrRC0oq1a9dWkjzXpkZHYdassZ7cze6Mt3o1HHlkfSY5MoOzz/a6CtfZMnMYZnY1cLWk75pZ1a3eJU0DfgR83MyeVKodoZmZpAqmvc9mZqcDp0Poh1GPc7oxeea0rvf1jjkGnn++cdfIwyzkaiZP3jR3UKk5c/LlopxrZ3nqMM6QtGXyQtJWkn6R5+SSJhOCxaiZXRQ3PxSLmoh/H47b7wN2SL19+7gta7uL6jlDXdb56z2pUbk0L17c+mCRNmPGpsObF+stnlSQezNZ17VKTZYRe4HfkGdbkWMEnAt8o2D7vwHHx/Xjga/E9XcBP4vv2xu4Lm6fSZjEaau43A3MLHXtiTSBUrHJfUpN0lONWic1KpzkZ3h4fJo7YSl3X8ln7pMauU5FmQmU8gwNcj3wHjNbE18PAj82sz3KvO9vgP8CbgGSQQ7+mVCPcQEwB1gNvN/MHlUoq/oWoUJ7PXC0ma2I5zomvhdgqZmdXeraE2lokHrOH5Glp6f4eEd5hq8oNuxH1mB77aynBzb4+Aauy5UbGiRPwDiQUDdwNeHX/5uBRWaWq1iqFSZSwKjlYZ5Xnkii7GwAABJmSURBVKCUVcfRCeM+5dVpQc65SpULGJmV3gkz+3nsRLd33PRxM/M5wNrEnDnFH8j1bN+/dGnxwQGTcvnCXERSxwGdMe6Tcy6fzEpvSa+Kf/cgFB/dH5c56V7YrrXqNUNdliTnsH596EcA45uElho8sJ07pg0MlJ7zO63RQ6I71wlK5TD+EfgI8LUi+wzYryEpchVJP7Tr3eS1MOewYcNYMEqfv9TggeedNz530g7mzYPbbgtFZnk8/3z4PLxZrJvIcs+410kmUh1GI+WtUC933MhImPConb5qyXwbRx6ZP131bEjgXDuqej4MSe8ttTQmua5SjeyDkXfY8WLFYhIsWBDWzz23vYIFVFdk5vUxbqIr1XHvoLh8CDgTGIrLGcAxjU+aKyfpDZ3uUHfMMfULGpUMO144mqsZnHFGGBa8FeM/5bFmTXawK6ad62Oca4bMgGFmR5vZ0cBkYJ6Zvc/M3ge8Jm5zLZLkKo44Ynxv6Oefh+OOq/6c6ZxKqQr15HgppOPpp8ef84UX4LnnKk9LsyTDdRSOlHvccd5b27miSvXqi/UbdxS87inc1m5LN/f0Ltazu9hSSe/iUr3Fi/VaHh4Or1vd87qWpVxveO+t7SYi6tDT+1uEOSqS4cQ/AKw0s481LIrVqJsrvfN2hCtXQZvuaJfVi7nYOUZHK6sobieDg80bPNG5TlRzT+94kvcAb4kvf21mP65T+hqimwNGVs/uQqV6ehcbriPvOTq157a3cHKuvJp7eke/B54ys8sl9UuabmZP1SeJrhJZPbuLHZelWEe7vOfoxGDh9Q/O1UfZ4c0lfQS4EDgtbtoO+EkjE+WyFauILlTuAZmneWhyjpERmDRpbBKjdiaF4cWXL/eJipxrhDw5jI8S5tK+FsDM7pL0soamymUq1rN7wYIw73Te8vk8uZQpU0Lrp05y3HGwbFlY9wDhXP3lqfS+1sz2knSDme0uaRLwezPbtTlJrFw312HUQ946jE4zMACP+LCYzlWt6p7eKVdL+mdgiqS3AT8E/qNeCXTNNzQE++zT6lTU37p1rU6Bc90tT8D4NLCWMBHSscClwGcamSjXWKOjcOWVrU6Fc67TlAwYknoJnfS+Y2Z/Z2aHxvUObIXfWtWO+VTqfdWec/HizuxHUc7AQKtT4Fx3K1npbWYbJN0paY7FKVpd5UpNMFSqcrbU+yD/OdOd9Pr723dsp1pMngwnn9zqVDjX3fJUev8a2B24DnjpUWNmf9vYpFWv3Sq9q513u9T7oHRLp8HBsaa13VjBndbbC+ec4y2jnKtVPeb0fmux7WZ2dY1pa5h2CxjVzrtd6n1Qvlipvz8c2405ikQyr4UHC+dqV3VPb0mbA8cBOxMqvM80sxfrn8TuV+2821nvyxr7qVC35iqkECyTXJQHC+eao1Sl9znAfEKweCfFp2p1OZSbdzur8jqrV3eeYNGtBgfDtK9moTjPg4VzzVOq0nuemf01gKQzCXUYrgql5t3OUyFeblTZicCLnpxrvcw6DEm/N7M9sl63s3arwyilkgrxvCPVdoO+PthmGx+O3LlmqmW02tdJejI5D6Gn95Nx3cxsRh3TOWHlnTcb8o9U2+kkOOssDxDOtZtSU7T2mtmMuEw3s0mpdQ8WZaSnME1Gey3WuS7vvNmjo8WnQe02UhhE0IOFc+0nz9AgrkJJvUSSG0jqHZL6iXTQWLo0FL+kTZoUgkNSCT4yEt5XOFZSTxf86/X1hR7ayVDk5503NuKsc6695Jpxr9O0ug4jz6x0yTAWeQbMS5qRdqPlyz034Vy7qNeMe64CeSYoqmRk1W4NFoODHiyc6yRdUKjRfsp1yHM+bapzncgDRgPkmUZ1ovM+Fc51Hg8YDTA0FB6IySCBvb2tTU+78aIo5zqTB4wGGRoKHe/MwkiqhS2hJoKBgdJDojjnOosHjAYoHBtq8WJ4/vnKzrHtto1IWfP094f5KZKcVtJs1ouinOtc3kqqzoqNDVWN+++vX5qarbd308DgAcK57uA5jBoU5iRGRmDhwu4dVjwvn8zIue7kOYwqFctJnHJKa9PUDgYGPFg41608h1GlJUs8J1EoqbdwznWnhgUMSWdJeljSraltMyVdJumu+HeruF2SvilppaSbJaWHVV8Yj79L0sJGpbdSeXpzd7uBAa/Qdm4iaWQO47vAgQXbjgeuMLNdgCviawgz+u0Sl0XAKRACDPA5YC9gT+BzSZBptby9ubthgEAYm0c8keQmVq0K85L77HfOdb+GPc7M7NfAowWbDyZM/Ur8e0hq+7kW/BbYUtI2wDuAy8zsUTN7DLiM8UGoJfL05u7vhylTmpOeRhoeDqPIem7CuYmt2ZXeW5vZA3H9QWDruL4dcE/quHvjtqzt40haRMidMKcJgzkNDcE118Cpp246OGAysuzgICxY0PkV4cPDY8ONe4BwbmJrWYGJhXHV6zYOq5mdbmbzzWz+7Nmz63Xaki69dPxIsmahbH/pUjjzzKYko2HSwcI555odMB6KRU3Evw/H7fcBO6SO2z5uy9reUkn/i6xOeevWhVnjKu3d3U4GBz1YOOc21eyAcTGQtHRaCPw0tf2o2Fpqb+CJWHT1C+DtkraKld1vj9tapnA2vSydPJ1qX5+P9+ScG69hdRiSvg/sC8ySdC+htdOXgAskfQhYDbw/Hn4psABYCawHjgYws0cl/Qvwu3jcF8yssCK9qbq9/8XAQGj95PUVzrlCPkVrhQqbl3aL/n5v+eTcRFduitYu6SXQHKOj3RUw+vq8maxzLj8fS6oCS5Z0z/zay5d7gHDOVcZzGBXohuFAeno8WDjnquMBowJN6A/YcOee68HCOVcdDxgVWLCg1Smojc+l7ZyrhQeMnEZGOnuYD+9b4ZyrlQeMHEZHw5hRnWpgAM46y3MXzrnaeCupHI49tnNbRw0OhqHHnXOuVp7DKGNkBJ55ptWpqM7kyV4M5ZyrHw8YZZx+eqtTkF9f39j6wACcfbYXQznn6seLpMrYsKHVKSjNx35yzjWLB4wyenvbN2h4BzznXDN5kVQZr3xlq1NQnPepcM41mweMDKOjMGsW3H57q1MyXn+/V2Y755rPA0YRo6Nw9NFh5rx2MXWqjyzrnGstr8MoYskSeOGFVqdizNSpnT2Dn3OuO3gOo4h2GpW2rw9OO63VqXDOOQ8YRc2c2drrS2PFTz6kh3OuXXiRVJsZGIBHHml1KpxzbjzPYRTx6KOtToFzzrUfDxhFbLZZ667twco51648YBTx7LOtu3Y3zOrnnOtOHjAKjI627treIc851848YKSMjsKiRc251uAgDA+Hv94hzznXCbyVVMqSJbB+feOv44MGOuc6kecwUhrdYa+vz4OFc65zecBIaWSF8/AwPPecBwvnXOfygJHSiArnqVNDrmLZsvqf2znnmskDRoGeOn0ivb0hV/H0056rcM51B6/0TlmyBDZurP08ZrWfwznn2o3nMFJWr679HMPDtZ/DOefakQeMqB4d9rbd1usqnHPdywNGtHhxbe/ff3+47776pMU559qRB4yo2ulYh4dDncXll9c3Pc4512680rtKkyfD88+3OhXOOdc8nsOIBgbyHzs87MHCOTfxeA4jOvlkOOKI8sd5k1nn3ETlOYxoaKh8k1gPFs65iaxjAoakAyXdKWmlpOMbcY1ly8IwHoV6ejxYOOdcRwQMSb3At4F3AvOAwyXNa8S1hoZCcEgvGzY04krOOddZOiJgAHsCK83sz2b2PHA+cHCL0+SccxNKpwSM7YB7Uq/vjdteImmRpBWSVqxdu7apiXPOuYmgUwJGWWZ2upnNN7P5s2fPbnVynHOu63RKwLgP2CH1evu4zTnnXJN0SsD4HbCLpB0l9QGHARe3OE3OOTehyDqkvaikBcA3gF7gLDPLnB9P0log72Dls4BHak9h2/D7aX/ddk9+P+2tkvsZNLPMMv2OCRiNImmFmc1vdTrqxe+n/XXbPfn9tLd63k+nFEk555xrMQ8YzjnncvGAAae3OgF15vfT/rrtnvx+2lvd7mfC12E455zLx3MYzjnncvGA4ZxzLpcJHTCaMWR6PUg6S9LDkm5NbZsp6TJJd8W/W8XtkvTNeE83S9oj9Z6F8fi7JC1sxb3EdOwg6SpJt0u6TdLiTr4nSZtLuk7STfF+Ph+37yjp2pjuH8ROp0jaLL5eGffPTZ3rhLj9TknvaMX9pNLSK+kGSZfE1x17P5JWSbpF0o2SVsRtHfl9i+nYUtKFkv4g6Q5J+zTlfsxsQi6EDoB/AnYC+oCbgHmtTldGWt8C7AHcmtr2FeD4uH488OW4vgD4GSBgb+DauH0m8Of4d6u4vlWL7mcbYI+4Ph34I2HY+o68p5iuaXF9MnBtTOcFwGFx+6nAcFwfAU6N64cBP4jr8+L3cDNgx/j97G3h9+4TwPeAS+Lrjr0fYBUwq2BbR37fYlrOAT4c1/uALZtxPy35IrbDAuwD/CL1+gTghFanq0R657JpwLgT2CaubwPcGddPAw4vPA44HDgttX2T41p8bz8F3tYN9wT0A78H9iL0rp1U+H0DfgHsE9cnxeNU+B1MH9eC+9geuALYD7gkpq+T72cV4wNGR37fgC2Au4mNlpp5PxO5SKrskOltbmszeyCuPwhsHdez7qst7zcWX+xO+FXesfcUi29uBB4GLiP8mn7czF4skraX0h33PwEM0Eb3QxiG51PAxvh6gM6+HwN+Kel6SYvitk79vu0IrAXOjkWGZ0iaShPuZyIHjK5h4edBx7WPljQN+BHwcTN7Mr2v0+7JzDaY2W6EX+Z7Aq9qcZKqJundwMNmdn2r01JHf2NmexBm7fyopLekd3bY920SoYj6FDPbHXiGUAT1kkbdz0QOGJ0+ZPpDkrYBiH8fjtuz7qut7lfSZEKwGDWzi+Lmjr4nADN7HLiKUGSzpaRJcVc6bS+lO+7fAlhH+9zPm4C/lbSKMLvlfsDJdO79YGb3xb8PAz8mBPVO/b7dC9xrZtfG1xcSAkjD72ciB4xOHzL9YiBp1bCQUA+QbD8qtozYG3giZlN/Abxd0lax9cTb47amkyTgTOAOM/t6aldH3pOk2ZK2jOtTCPUxdxACx6HxsML7Se7zUODK+IvwYuCw2OpoR2AX4Lrm3MUYMzvBzLY3s7mE/xdXmtkQHXo/kqZKmp6sE74nt9Kh3zczexC4R9Ir46b9gdtpxv20ogKqXRZC64E/Esqbl7Q6PSXS+X3gAeAFwq+LDxHKiK8A7gIuB2bGYwV8O97TLcD81HmOAVbG5egW3s/fELLLNwM3xmVBp94TsCtwQ7yfW4HPxu07ER6QK4EfApvF7ZvH1yvj/p1S51oS7/NO4J1t8N3bl7FWUh15PzHdN8XltuT/eqd+32I6dgNWxO/cTwitnBp+Pz40iHPOuVwmcpGUc865CnjAcM45l4sHDOecc7l4wHDOOZeLBwznnHO5eMBwE5qkgTiC6Y2SHpR0X+p1X4vS9CtJ81txbedKmVT+EOe6l5mtI7RpR9KJwNNm9tVkv6RJNjZ+knMTmucwnCsg6buSTpV0LfAVSSdK+mRq/61x0EQkHaEwF8aNkk6T1FtwrgMl/TD1el+NzS9xiqQVSs2hUSQtT6fWD5X03bg+W9KPJP0uLm+K29+ayiHdkPRwdq4ePGA4V9z2wBvN7BNZB0h6NfAB4E0WBh7cAAwVHHY5sFcckoJ4/PlxfYmZzSf0FH+rpF0rSN/JwElm9gbgfcAZcfsngY/G9LwZ+EsF53SuJC+Scq64H5rZhjLH7A+8HvhdGB6LKYwN+AaE4b4l/Rw4SNKFwLsIw4YDvD8OtT2JMD/BPMJQD3kcAMyL1wWYEUf/vQb4uqRR4CIzuzfn+ZwrywOGc8U9k1p/kU1z45vHvwLOMbMTypzrfOB/A48CK8zsqTgY3yeBN5jZY7GoafMi702P3ZPe3wPsbWbPFhz/JUn/SRib6xpJ7zCzP5RJn3O5eJGUc+WtIgwfjcJ8yDvG7VcAh0p6Wdw3U9JgkfdfHd//EcaKo2YQgtITkrYmzNNQzEOSXi2pB3hPavsvgY8lLyQlFfcvN7NbzOzLhBGZO3ZeDtd+PGA4V96PgJmSbiPkFP4IYGa3A58hzOR2M2GmvW0K3xyLti4hBIVL4rabCCPc/oEwb/Y1Gdc+Pr7nfwgjFif+AZgv6WZJtwPHxe0fj5XyNxNGN/5ZtTftXCEfrdY551wunsNwzjmXiwcM55xzuXjAcM45l4sHDOecc7l4wHDOOZeLBwznnHO5eMBwzjmXy/8HJ08XCgxKfn8AAAAASUVORK5CYII=\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[],"needs_background":"light"}}]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["#Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"THA2-XEg_Yz_","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616600562270,"user_tz":0,"elapsed":743029,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"c3aa8fc5-7ed9-4b19-8904-f47d3f3dfcbe"},"source":["cv_scores = model_selection.cross_val_score(\n","    regressor, \n","    train_mord3d_PCA, \n","    train_crystals[target], \n","    scoring=\"neg_mean_absolute_error\")\n","\n","print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n","print(\"Standard deviation:\", round(np.std(cv_scores), 3))"],"execution_count":35,"outputs":[{"output_type":"stream","text":["Average negative MAE: -273.932\n","Standard deviation: 10.987\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n","executionInfo":{"status":"ok","timestamp":1616599586396,"user_tz":0,"elapsed":738,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["predictions = regressor.predict(test_mord3d_PCA)"],"execution_count":31,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8","executionInfo":{"status":"ok","timestamp":1616599587309,"user_tz":0,"elapsed":514,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["# np.savetxt(\"centroids_predictions.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"bonus_2_predictions.csv\", header=False, index=False)"],"execution_count":32,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
\ No newline at end of file
diff --git a/Centroid_Distance(Master).ipynb b/Centroid_Distance(Master).ipynb
new file mode 100644
index 0000000..70a73b0
--- /dev/null
+++ b/Centroid_Distance(Master).ipynb
@@ -0,0 +1 @@
+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Centroid_Distance(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"display_name":"Python 3","name":"python3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb"},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"elapsed":1008,"status":"ok","timestamp":1616596308773,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"4f3e4c27-1923-4ced-9501-3528c5a8bd77"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":null,"outputs":[{"output_type":"stream","text":["Drive already mounted at /content/drive; to attempt to forcibly remount, call drive.mount(\"/content/drive\", force_remount=True).\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ"},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP"},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"alrEPOXwwo9u","executionInfo":{"elapsed":8526,"status":"ok","timestamp":1616596324812,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"1ea3d813-4d7a-4e3d-b130-dd497fc8f26c"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":null,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"elapsed":4002,"status":"ok","timestamp":1616596325159,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"f70feac9-ad3e-47f4-d5e4-ee47815f8f23"},"source":["train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n","train_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 984)"]},"metadata":{"tags":[]},"execution_count":87}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"elapsed":3444,"status":"ok","timestamp":1616596325161,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"128c0eb6-da94-46d5-dd3d-43db4efec295"},"source":["test_descriptors_full = test_descriptors[train_descriptors_full.columns]\n","test_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 984)"]},"metadata":{"tags":[]},"execution_count":88}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"elapsed":7447,"status":"ok","timestamp":1616596329974,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"42e9fe1f-b1ac-40ef-fc36-a1802ddceec6"},"source":["train_PCA = PCA(n_components=.95)\n","scaler_for_PCA = StandardScaler()\n","train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full))\n","test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full))\n","print(train_descriptors_PCA.shape, test_descriptors_PCA.shape)"],"execution_count":null,"outputs":[{"output_type":"stream","text":["(13449, 124) (3363, 124)\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O"},"source":["# Random Forest"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS"},"source":["target = \"mean\""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF"},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"mean\"\n","regressor = RandomForestRegressor(n_estimators=100, random_state=0)\n","regressor.fit(train_descriptors_PCA, train_centroid_distances[target])\n","y_pred = regressor.predict(train_descriptors_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/","height":296},"id":"7pcd6oIv_Ubw","executionInfo":{"elapsed":72876,"status":"ok","timestamp":1616596430603,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"814122a4-cf5d-4979-fca9-1f0df4d79b7c"},"source":["predictions = regressor.predict(train_descriptors_PCA)\n","plt.plot(train_centroid_distances[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":null,"outputs":[{"output_type":"display_data","data":{"image/png":"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\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[]}}]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["#Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"THA2-XEg_Yz_","executionInfo":{"elapsed":374050,"status":"ok","timestamp":1616588668755,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"},"user_tz":0},"outputId":"28e787dd-918f-4fe3-8203-7d47206e7511"},"source":["cv_scores = model_selection.cross_val_score(\n","    regressor, \n","    train_descriptors_PCA, \n","    train_centroid_distances[target], \n","    scoring=\"neg_mean_absolute_error\")\n","\n","print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n","print(\"Standard deviation:\", round(np.std(cv_scores), 3))"],"execution_count":null,"outputs":[{"output_type":"stream","text":["Average negative MAE: -0.267\n","Standard deviation: 0.006\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"pTPGNuz-kgC8"},"source":["## Model Optimisation\n","\n"]},{"cell_type":"code","metadata":{"id":"tPjC8wOskjfV","executionInfo":{"status":"ok","timestamp":1616602132477,"user_tz":0,"elapsed":773,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"}}},"source":["# # Example for tuning model parameters.\n","\n","# # Define parameter grid as dictionary of the parameter and the values to try.\n","# param_grid = [{'n_estimators': [20, 40, 60, 80, 100, 120, 140], 'min_samples_split': [2, 4, 6, 8]}]\n","# forest_reg = RandomForestRegressor()\n","# grid_search = GridSearchCV(forest_reg, param_grid, cv=5, scoring='neg_mean_squared_error', return_train_score=True)\n","# grid_search.fit(train_descriptors_PCA, train_centroid_distances[target])\n","# print(grid_search.best_params_)\n","# print(grid_search.best_estimator_)\n","\n","# # Print out negative MAE and parameters for each model.\n","# cv_results = grid_search.cv_results_\n","# for mae, params in zip(cv_results['mean_test_score'], cv_results['params']):\n","#     print(mae, params)"],"execution_count":96,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n"},"source":["predictions = regressor.predict(test_descriptors_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8"},"source":["# np.savetxt(\"centroids_predictions.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"task_3_predictions.csv\", header=False, index=False)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
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diff --git a/Contacts(Master).ipynb b/Contacts(Master).ipynb
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+++ b/Contacts(Master).ipynb
@@ -0,0 +1 @@
+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Contacts(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"name":"python3","display_name":"Python 3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb"},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"status":"ok","timestamp":1616594719753,"user_tz":-60,"elapsed":633,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"c379e12c-e00b-4910-d65e-9bd5218e99e6"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":null,"outputs":[{"output_type":"stream","text":["Drive already mounted at /content/drive; to attempt to forcibly remount, call drive.mount(\"/content/drive\", force_remount=True).\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ"},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP"},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"id":"alrEPOXwwo9u","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616594786731,"user_tz":-60,"elapsed":4944,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"f103c995-1369-4f94-a783-50f22bd1ee0b"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":null,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"status":"ok","timestamp":1616594795210,"user_tz":-60,"elapsed":699,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"f1d82c6a-5920-4dbf-b6a6-546d83cbdf9f"},"source":["train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n","train_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 984)"]},"metadata":{"tags":[]},"execution_count":9}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ndrtl-aE5IWc","executionInfo":{"status":"ok","timestamp":1616600405716,"user_tz":-60,"elapsed":857,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"3fcb8cc5-c966-4b25-8d04-060a2e7df587"},"source":["train_rdk_full = train_rdk.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n","train_rdk_full.shape"],"execution_count":41,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 1020)"]},"metadata":{"tags":[]},"execution_count":41}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"status":"ok","timestamp":1616594796685,"user_tz":-60,"elapsed":723,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"e7bb0b3f-6233-4f79-8281-e975a9606fa6"},"source":["test_descriptors_full = test_descriptors[train_descriptors_full.columns]\n","test_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 984)"]},"metadata":{"tags":[]},"execution_count":10}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"pKZ5lzux5J5N","executionInfo":{"status":"ok","timestamp":1616600417678,"user_tz":-60,"elapsed":543,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"ba3dd220-1efb-4c20-d764-b55f1b780a31"},"source":["test_rdk_full = test_rdk[train_rdk_full.columns]\n","test_rdk_full.shape"],"execution_count":42,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 1020)"]},"metadata":{"tags":[]},"execution_count":42}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"status":"ok","timestamp":1616600439181,"user_tz":-60,"elapsed":10625,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"5228ff35-b540-4223-c81b-efbb68d67752"},"source":["train_PCA = PCA(n_components=.95)\n","scaler_for_PCA = StandardScaler()\n","train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full))\n","test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full))\n","print(train_descriptors_PCA.shape, test_descriptors_PCA.shape)\n","\n","train_rdk_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_rdk_full))\n","test_rdk_PCA = train_PCA.transform(scaler_for_PCA.transform(test_rdk_full))\n","print(train_rdk_PCA.shape, test_rdk_PCA.shape)"],"execution_count":43,"outputs":[{"output_type":"stream","text":["(13449, 124) (3363, 124)\n","(13449, 795) (3363, 795)\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"markdown","metadata":{"id":"uu2z9RWM9ygY"},"source":[""]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O"},"source":["#Random Forest?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS"},"source":["target = \"n_vdw_contacts\""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF","executionInfo":{"status":"ok","timestamp":1616600877923,"user_tz":-60,"elapsed":159733,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}}},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"n_vdw_contacts\"\n","regressor = RandomForestRegressor(n_estimators=100, random_state=0)\n","regressor.fit(train_descriptors_PCA, train_distances[target])\n","y_pred = regressor.predict(train_descriptors_PCA)"],"execution_count":46,"outputs":[]},{"cell_type":"code","metadata":{"id":"7pcd6oIv_Ubw","colab":{"base_uri":"https://localhost:8080/","height":295},"executionInfo":{"status":"ok","timestamp":1616595809052,"user_tz":-60,"elapsed":832,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"39151874-b0ff-49a6-ddff-65061de9d87c"},"source":["predictions = regressor.predict(train_descriptors_PCA)\n","plt.plot(train_distances[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":null,"outputs":[{"output_type":"display_data","data":{"image/png":"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\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[],"needs_background":"light"}}]},{"cell_type":"code","metadata":{"id":"dbGinB19zfDE"},"source":["#ridge?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"G1uJ8zjtzfTq","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616599691098,"user_tz":-60,"elapsed":495,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"df384848-860d-4e56-a9d6-42447832c4f7"},"source":["target = \"n_vdw_contacts\"\n","reg = linear_model.Ridge(alpha=5)\n","reg.fit(train_descriptors_PCA, train_distances[target])"],"execution_count":35,"outputs":[{"output_type":"execute_result","data":{"text/plain":["Ridge(alpha=5, copy_X=True, fit_intercept=True, max_iter=None, normalize=False,\n","      random_state=None, solver='auto', tol=0.001)"]},"metadata":{"tags":[]},"execution_count":35}]},{"cell_type":"code","metadata":{"id":"3x4hNJWjzm8y","colab":{"base_uri":"https://localhost:8080/","height":295},"executionInfo":{"status":"ok","timestamp":1616599694909,"user_tz":-60,"elapsed":1664,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"af18781a-99fd-40d3-e426-fc8e9c4745c8"},"source":["predictions = reg.predict(train_descriptors_PCA)\n","plt.plot(train_distances[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":36,"outputs":[{"output_type":"display_data","data":{"image/png":"iVBORw0KGgoAAAANSUhEUgAAAX4AAAEWCAYAAABhffzLAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAALEgAACxIB0t1+/AAAADh0RVh0U29mdHdhcmUAbWF0cGxvdGxpYiB2ZXJzaW9uMy4yLjIsIGh0dHA6Ly9tYXRwbG90bGliLm9yZy+WH4yJAAAgAElEQVR4nO2de7wdVXX4v+ue5BIu4ZWbQAMhN1QQDRRBIg9t0XpjxQiVqqXQSw1Ujb2xClWr0FiLtvx+2FoxrfKIgKTmKi9BKKIoAWyrFAhvEBCU3AAGSEKQR3glWf1j7+HOPXfmnDnnzJyZc2Z9P5/9OTN7Xmv2OWfNnrXXXktUFcMwDKM89OQtgGEYhtFeTPEbhmGUDFP8hmEYJcMUv2EYRskwxW8YhlEyTPEbhmGUDFP8XY6IXCgi/+SX/0BEHmzTdVVE9mrHtWKuv1pE5ud1/WYQkedF5HfzlqNIiMiNIvKRvOXoNkzxFwCvpF70f/wnvbKemvZ1VPW/VXWfBPKcICL/k/b1jdqo6lRV/XUr5wg/6Gvsk+tD2cgfU/zF4ShVnQq8GZgHfL56BxGZ1HapjNJhv7PuxxR/wVDVx4EfAvvBa72zj4vIQ8BDvu5IEblTRJ4RkZ+LyP7B8SJyoIjcLiLPicjFwJTQtneIyGOh9T1E5HIRWSciG0Tk6yLyRuAc4DD/BvKM33cbEfmKiKzxbyXniMi2oXP9rYisFZHfiMhfxt2fiATnDcpLIrI6Yr/d/FvQtKp7Wy8ik0XkdSJyvZd7vYiMiMhOMdcc1wuOaIfdROR7vh0eEZFP1pD/vSJyh4g8KyKPishpVds/JCKjXq6/D5ucRORgEbnJf29rfXv3ho59rSfuZf6GiPzAf5c3i8jr/DYRkTNF5Ckvxz0isp+ILAKGgM/6tv3PCPn/yy/e5ff5s6A9RORzIvIE8K2ot74q+Wr+HkLHbOPvd79Q3Qz/3e4iIjuLyNW+7Tf65VkxbX+aiKwIrc/xMk3y6zuKyPm+bR8XkX8SkYrftpeI/FREfut/LxfHfcdlwBR/wRCRPYAFwB2h6qOBQ4C5InIgcAHwMaAfOBe4yv/BeoHvA98GpgGXAh+IuU4FuBoYBeYAuwMXqer9wF8BN3nTQ6BMzwBeDxwA7OX3/4I/1xHAZ4B3AXsDsbZ1VQ3OOxXYGbgZ+G7Efr8BbqqS/8+By1T1VUCA/w/sBrwR2AM4Le66cYhID/CfwF3+ngaBk0Xk3TGHvAB8CNgJeC8wLCJH+3PNBc7CKd+ZwI7+nAFbgL8BpgOH+WstriHescAXce30MHC6r/8j4HDc97EjcAywQVWXASPAP/s2Pqr6hKp6uF98k98nUIC/g/vNDACLasgUEPt7qLrey8DlwHGh6mOAn6rqUzgd9C1/3dnAi8DXE1w/iguBzV6eA3HtFIwP/CPwY1xbzgL+vclrdAeqaiXnAqwGngeewSnis4Bt/TYF3hna92zgH6uOfxB4O04Z/AaQ0LafA//kl98BPOaXDwPWAZMi5DkB+J/QuuAU3utCdYcBj/jlC4AzQtte7+Xeq859n417+PTEbP8IcH1IhkeBw2P2PRq4o6pN5/vlC4M2iGiHQ4A1Vec6FfhWwu/ua8CZfvkLwHdD2/qAVwI5Io49GbgitP5am3mZzwttWwA84JffCfwSOLS67arvNea6474b3x6vAFPifgPh4+r9HiKuNx/4VWj9Z8CHYvY9ANgYWr8R+IhfPg1YEdo2x8s0CdgVeBn/v/HbjwNu8Mv/ASwDZjX7P+2mYra84nC0ql4Xs+3R0PIAsFBEPhGq68X1fBV4XP0v3TMac849gFFV3ZxAthk4JXabiAR1AlT88m7AbQmu+Roi8jGcwjlEVbf6uudDu8wFvgf8u4jMxD1MtgL/7ffdFVgK/AGwPa7nuDHBvVQzAOwm3qTlqQTXiZD7EFxvdz9cu2+De7MC1w6vfVequklENoSOfT3wVdwYTh9OYYXbrZonQsubgKn+vNeLyNeBbwADInI58BlVfbbu3cazTlVfSrhvvd9DNTcAfb7tnsQp9ysARKQPOBM4AtcbB9heRCqquqUB+QeAycDakEw9jH0fn8X1+m8RkY3Av6rqBQ2cv6swU09nEFbkjwKnq+pOodKnqt8F1gK7S+iXj3t9juJRYLZED+RVh2xdj3sF3zd0zR3VmWvw190jwTUB51aK+xO+L6ys1JuAfFmjqhtxr+d/hjPzXBR6qP0/L+fvqeoOwPE45RPFCzhFFfA7oeVHcT3VcHtur6oLYs71HeAqYA9V3RE3HhJcdy3OjBDc57Y4c1zA2cADwN5e5r+rIXNNVPXfVPUg3APy9cDfBpuaOV/EcePaTETCbVbv91At6xbgElwP/DjgalV9zm/+NLAPrgOwA+6tFaLbpd73+DIwPSTTDqq6r5fhCVX9qKruhjOTniUl9mwyxd95fBP4KxE5xA/ybecHHLfH2cQ3A58UNwD6fuDgmPPcglNUZ/hzTBGRt/ltTwKzgoFH3yP/JnCmiOwCICK7h+zglwAniMhc34P7hzjh/RjGJbhX/V8muN/v4GzqH/TLAdvjzGO/FZHdGVN8UdwJLBCRaV6BnRzadgvwnB/Y3FZEKn6g9C0x59oeeFpVXxKRg3EPpIDLgKNE5K2+7U5jvALbHngWeF5E3gAM1771aETkLf77n4xThi/h3obAfXf15gIk2ecuYF8ROUBEphAaP0nwe4jiO7gH+BATv8cXgWfEDeTH/nZw3+PhIjJbRHbEmeQCmdbiOgn/KiI7iEiPOAeAt3v5/jQ0aLwR96DbSkkxxd9hqOoq4KO4AbCNuEG/E/y2V4D3+/WncX+0y2POswU4CmezXQM85vcHuB64D3hCRNb7us/5a/2viDwLXIfrqaGqP8TZuq/3+1xf4xYGcfbYy2TMs+e+GvtfhRswfkJV7wrVfxHn+vpb4Adx9+n5Nk6RrcYph9c8Onw7HIkzPzyC682ehxs0jWIx8CUReQ5n078kdK77gE8AF+Eeqs8DT+F6ouAGwP8ceA6nOJv1LNnBH78RZ1bbAPyL33Y+zgngGRH5fszxpwHL/T7HRO3gH8pfwn3PDwHV8zpifw8x57sZ95DaDee1FvA1YFtcu/8v8KMa5/gJrs3uxpnIrq7a5UM489svcG1zGW6QHeAtwM3enHgVcJK2OGeik5Hx5mDDMNJC3CS8Z3CmnUfylscwAqzHbxgpIiJHiUifiGwHfAW4B/emYRiFwRS/YaTL+3Autb/BmaiOVXutNgpGpqYecTMyn8NNXNmsqvP8AM7FOB/c1cAx3nvDMAzDaAPt6PH/oaoeoKrz/PopwEpV3RtY6dcNwzCMNtGOHv88VV0fqnsQeIeqrvUTc27UOhEjp0+frnPmzMlMTsMwjG7ktttuW6+qM6rrs565q8CPRUSBc9XFEtnV+9yCm5m4a72TzJkzh1WrVmUopmEYRvchIpGz6LNW/L+vqo/7SR4/EZEHwhtVVf1DYQLiIg0uApg9u+ZEUMMwDKMBMrXxqwsxjLoofFfgZpE+6U08+M+nYo5dpqrzVHXejBkT3lQMwzCMJslM8fswANsHy7gQqffiZs0t9LstBK7MSgbDMAxjIlmaenYFrvDxwiYB31HVH4nIrcAlIvJh3HTzyCnjhmEYRjZkpvh9HIw3RdRvwMVrMQzDMHLAZu4aiRgZgTlzoKfHfY6M5C2RYRjNYolYjLqMjMCiRbBpk1sfHXXrAEND+cllGEZzWI/fqMuSJWNKP2DTJldvGEbnYYrfqMuaNY3VG4ZRbEzxG3WJmz9n8+oMozMxxW/U5fTToa9vfF1fn6s3DKPzMMVvALW9doaGYNkyGBgAEfe5bJkN7BpGp2JePUYir52hIVP0htEtWI/fMK8dwygZpvgN89oxjJJhit8wrx3DKBmm+A3z2jGMkmGK3zCvHcMoGebVYwDmtWMYZcJ6/IZhGCXDFL9hGEbJMMVvGIZRMkzxG4ZhlAxT/IZhGCXDFH+XYqkSDcOIw9w5uxBLlWgYRi2sx9+FWNA1wzBqYYq/C7Gga4Zh1MIUfxdiQdcMw6iFKf4upFbQNRv0NQzDFH8XMjQECxdCpeLWKxW3Dm6Qd3QUVN3n8cfD9On2ADCMMmFePV3IyAgsXw5btrj1LVvc+iWXTBz0Bdiwwbx+DKNMWI+/C4nz6tmwIf4Y8/oxjPJgir8LadZ7x7x+DKMcZK74RaQiIneIyNV+fU8RuVlEHhaRi0WkN2sZykac905//8RB3yTHGYbRXbSjx38ScH9o/cvAmaq6F7AR+HAbZCgVcV49S5e6zFr9/ROPsVSLhlEeMlX8IjILeC9wnl8X4J3AZX6X5cDRWcpQRsKpFMF59YRt+OvXw/DwRK8fG9g1jHKQdY//a8Bnga1+vR94RlU3+/XHgN2jDhSRRSKySkRWrVu3LmMxu4+hobGef+DdE8TsWbw42uvHXDoNoxxkpvhF5EjgKVW9rZnjVXWZqs5T1XkzZsxIWbpyEOfdc/bZyWP52IQvw+g+svTjfxvwxyKyAJgC7AAsBXYSkUm+1z8LeDxDGUpNo1461ftblE/D6E4y6/Gr6qmqOktV5wDHAter6hBwA/BBv9tC4MqsZCg7jXrpVO9vUT4NozvJw4//c8CnRORhnM3//Bxk6DqqTTKLF8Pzzyc/Psqrp0xRPtMyaZXNNFbvfhttj7K1X26oauHLQQcdpEY8K1ao9vWpugg8jZdKRXV4eOJ5Bwai9x8YaPcdZktU+/X1ufo8ztMp1LvfRtujbO3XDoBVGqFTc1fqSYop/trEKehGStQfrCx/xLQecGV5UAbUu99G26Ns7dcO4hS/uG3FZt68ebpq1aq8xSgsPT3uL9IqAwOwevX4upERZ9Nfs8aNAZx+evcN7Ma1nwhs3TqxPuvzdAr17rfR9ihb+7UDEblNVedV11usni4grVALUbb7oSH3MNi61X12m9KH9BLXlC0BTr37bbQ9ytZ+eWKKvwuICtHQDGX9g9VKXJPHeTqFevfbaHuUrf1yJcr+U7RiNv4xVqxwNk8R9zk46AZns7DxNyJHq3b/tM8Xx/DwWHuFB7XTun677qMo1LvfRtujbO2XNdjgbufTqvdOXOnvb1zppzno265B5OHh6PuP8mgyjG4gTvHb4G4HMWeOmz2bNlGDus3I0eh5sjpfHJMmjcUnClOpwObNE+sNo9Oxwd0uIKuJU2vWRE8Ai5tIk/bErnZNFItS+rXqDaNbMcXfQWQ1+Dpt2sQk7GefHZ+Ufdq0+PM0Q7u8OYIw1EnrDaNbMcXfQaTlvROmtxeefjo6CXs1QVL2l19OV4Z2eXMEAeaS1htGt2KKv6AsXuxs0iLuc/Fi50O/cOH4BCpz57p9miGYMNPIMM+mTfExgJ5+ujk5woljRNznsmXpzxk466yJCWiGh129YZQJG9wtIIsXO1NLNYODcNNN43vnfX2w7bauN543aQ/GGobRGnGDu1nG4zeaZNmy6PqVKyfWbdqUzEyTJv398OKLEx9ANtHGMDoDM/UUkHZ5mWy3XePHhJO2Z22aMQwjG0zxF5B2eZlMmVJ7sHh4GFasiFbw9WL4WFx1wyguZuopCOEomH198MIL2V8zGBeoVMa/ZVQqztMlGPRstCdvKRsNo9hYjz8lWsk0NH06nHjimN98O5R+mC1b3MNmxQp3/c2bW/N0sZSNhlFsTPGnQNDDDU94WrQoXvlX779hA7z6antlriapYk7ygCtTykbD6ETMnTMFGo01k1XMnVapl/Ci2oQD7k2hemC3XbF3DMOojcXqyZBGe7hF7fmGQyRE9eyTmnAsrrphFBtT/CnQLRmFHn3U9forFRebpzpWT9xbyuioOy4oxx8f/YA4/vjx+1WXYIYyxAeNC/YTqR9MLuo8jXoXmXeS0ZVExWouWil6PP5G48kPDqYfU7+byuBg83kHwu3eapz/siSbN7oXLB5/tjSSlDwuLryRDsFYQqtjDTZWYXQ6cTZ+U/xtZmTEmTyM7AgGqYMgdHHb69Hq8YaRN6kM7orIziKyf3pilYvAK8bIlmAMpdUxlk4bozGMpNRV/CJyo4jsICLTgNuBb4rIV7MXrdg0M+gX5RVjTGRwsPm8A2HvoVa9i8w7yehaogz/4QLc4T8/AnzRL99d77g0S9EGd5sd9BPJf+C0lVKpuIHXgYHk+8+d6z6T7h8kPl+xwl1HxH0OD49dNzhfuD7Yr/o7qD5PowOzrR5vGHlCs4O7InIP8EfAcmCJqt4qInerattMPkWz8Tc76Bd3XFSY46IRnqiVdCKXYRj50oqN/0vAtcCvvNL/XeChtAXsJJqdmBVnOoBiK30YP1GrmVg85g9vGMWhruJX1UtVdX9VHfbrv1bVD9Q7TkSmiMgtInKXiNwnIl/09XuKyM0i8rCIXCwiva3fRntpdtAvKsXgwoXFyJ6VhODB1uiDr9FYRo1Q9AdK0eUzSkqU/SdcgNcDK4F7/fr+wOcTHCfAVL88GbgZOBS4BDjW158DDNc7V7fY+KvP0d+fv92+kTIw4GSPs/EH26tpdP9G2rDIE6yKLp/R/RBj40+i+H8KHIwf5PV199Y7ruocfTiPoEOA9cAkX38YcG2944um+FXjB/2SDAauWKHa05O/Im+khBXW8HD0PsHAbDVxg9oirX0HWT1Q0qLo8hndTyuK/1b/GVb8d9Y7zu9XAe4Enge+DEwHHg5t3yPuIQIsAlYBq2bPnp19C6VA0h7elCn5K/IkpadnoleNSLyXTrt7/Fk9UNKi6PIZ3U+c4k8yuLteRF4HKICIfBBYm9CMtEVVDwBm+beGNyQ5zh+7TFXnqeq8GTNmJD0sV5IOer70UvtkapbeXviP/3AzVE8/HZYvH7PRx4WbiLPxZ+UPX/QJVkWXzygvSRT/x4FzgTeIyOPAycBwIxdR1WeAG3CmnZ1EJEj5OAt4vJFzFZkkg56dMLjX3w8XXDDmmpl04lmcQosa1E7D9bPoE6yKLp9RYqJeA6IKsB2wfQP7zwB28svbAv8NHAlcyvjB3cX1zlVEG38U9UwaUaagIpZqE0ySiWd5DVoWfYJV0eUzuhtamMD1hZgHxpfqHLc/btJXBfdmcYmqfsnPA7gImAbcARyvqi/XOlfRJnDFUW9iU1Ezb1UTDkI2MuJcTqPMO5WK269eNFLDMPKhlQlcL4TKFuA9wJx6B6nq3ap6oLo5APsFDwp18wAOVtW9VPVP6yn9TqKeSaOombeq6elxCj94kEUp/b4+Z/ffutXNVs5b6aflLx+XAKYoiVxsXoCRClGvAbUKsA1wY6PHtVKKaOpp5hU+aYybIpS+vvh5BpVKsUwWafnLJzHF5ZnIxeYFGI1Cs+6cEw6AnQm5ZLajFE3xN/sH7BQbf71SNHfEtNxFkz6Yk543bTdWmxdgNEqc4k8SlvkeEbnbl/uAB4GvZfcOUnxquW3WehUPTEGdjirsu+/4uvnzx+fPnT9//PbFi8dy5YZz66ZBM7GTor6npKa4JPuNjMSP5zRr8ms2RpRhTCDqaRAuwECo7I6fddvOUrQefy0vl8mTJ9b19IyFM+6k0MxTp9Z+Q5k717VHXA7hwUG3vdGZvo3SaE847o0taQiNej3sem921uM32gWNmnpwXjexJe64LEoeir+WDb+TbPWtlP5+d9+19lGtvz1upm+lkt531YjpLe776+9Px8Zf6/dhNn6jnTSj+B8Bfu0/q8uv447LorRb8df7g3WLrb5eCWz5rSj+JA+OtL6zpIPttUIpxCWAaWQQv9ZbXatKOut5AWmdPys5h4fHOhLhxD3tlqNTaFjxF6m0W/HH9dgqlfEKIW/FnHUJvHdaUfy1HpBp9fjT+n7TMpl0qkkmS++oNN5MGjUZ2huStqb4cZ48BwOHByXJcWmVdiv+pDNVOy2scjOlr091t92it9Wz8dcLRpeWjb9RslYInapwsvaOavXB16jJsFMfwGnStOLH5dq9B9iIi7fzInB9vePSLEXp8VeXJDbhbigDA07JRyn9gGrlPzhY+wGal9IP6BSTSTtJK5poVlFJa/1G2ylHJ9GK4r8HmIIPxYyLsHl5vePSLO1W/I2YccJ/8KRJxTuxhL2SWp2wVqYeVydhPf7uI07xJwnZ8JKqvgQgItuo6gPAPg14jHYc11zT2P6rV7vQBcuXw+TJmYiUOytXjk+deOKJMH167dAGtaJTWuiB4pFWNNGsopIuWtRYvUVHrUHU0yBcgCuAnYDTgP8CrgSuqXdcmqWINv6gVHv79Pbm3zsvQgnaJcrk0ak28DJgXj3dBc1G5wwjIm8HdgR+pKqvpP0QiqMd0TlHRtzM2zVrxkenTMLAgOtFxEWxLCsDA+5tqJq4KKVx+xuG0Rxx0TmThGX+N+AiVf15VsLVI2vFHxVOuVH6+lo7vhuJe4D29Lh+ftL9DcNojlbCMt8GfF5EfiUiXxGRCSfpdJJmmKqFKf2JNJp60FISGkZ7qKv4VXW5qi4A3oIL0PZlEXkoc8naiAW5cvT2Rtf39MDg4Fiegf7++H0Dag2i2aCbYeRLkh5/wF44V84B4IFsxMkH62k6Zs6E4eHxiWSGh2GPPeD6690+3/42rF/vcvJW75c0p25WOXgNw0hGEhv/PwN/AvwKlzLx++qSp7eNTrDxdyq9vfBKaJg+SBUJcNJJsGHD+P3DqSQNwyg2rQzufgz4nqquz0q4erTbq6enp9zeOf398OKL8Q9C874xjM6g6cFdVT03T6XfLoaGxk/EqrZBl4kNG2q//diYiGF0No3Y+LuKepmyFi7MS7LiY2MihtHZTMpbgHYzMjLRdj06Ojbte2jI7bN8eT7yFR3zvjGMzie2xy8i02qVdgrZDFE9+mAQt3rAEsZy5kI6fv3dSE/P+NzCRnIsNpFRJGIHd0XkEUABAWbjwjILLm7PGlXds11CNjq4G+Wl09cH224brfQDgpmjIi0I24WIQKUCmzeP1Zl3T3Lifo/WfkbWtOLV803gClW9xq+/BzhaVT+WiaQRNKr442LB1CPwVokLKWCMx7x7kmGxiYy8aCVkw6GB0gdQ1R8Cb01TuLRp1utkr73cpyn9ZJh3TzLi2snaLzlmKkuXJIr/NyLyeRGZ48sS4DdZC9YKcV4n/f213TRvuCEbeboV8+5JhsUmao3AVBbOB7FokSn/Vkii+I8DZuDi8l/ul4/LUqhWiYsFs3Tp2KzUKMoSGbInBSde8+5JjsUmao0oZ4uwM4bRBFFB+qMKsF3Sff3+e+By9P4CuA84yddPA34CPOQ/d653rmYSsdRKwFArgYhIY4lYOq309rrkFc3kCu7pKW9Ci1Ype0KQVrDcuc1Ds4lYROStwHnAVFWdLSJvAj6mqovrHDcTmKmqt4vI9rjwzkcDJwBPq+oZInKKV/yfq3WutEM2TJ0KL7yQ2uk6jkqluZAUFi/fyAMbHG+eVgZ3zwTeDWwAUNW7gMPrHaSqa1X1dr/8HHA/sDvwPiCYHrUc9zBoK+eeW26XzVpKv6/PjYVEYTZpIw/MVJY+iay9qvpoVVVD/UURmQMcCNwM7Kqqa/2mJ4BdY45ZJCKrRGTVunXrGrlcTYKZu2X23KlU4usPOww2bpy4Le0/mnlpGEmxMN4ZEGX/CRfgMpz75u3AZOAzuFSMSW39U3Fmnvf79Weqtm+sd460kq1HJfkuYxkcjE52PjgYvf9226Vrk7Zk64bRHmjBxj8dWArMx83c/THwSVV9ut5DRUQmA1cD16rqV33dg8A7VHWtHwe4UVX3qXWetGz8zU7s6jZEnLoNbP31ksVXz9ptFbPZGkZ7aMXGv4+qDqnqrqq6i6oeD7wxwQUFOB+4P1D6nquAhX55IXBlAhlSwSbMOIJn/ZYtYyacoaF423/auQlsQpNh5EsSxf/vCeuqeRvwF8A7ReROXxYAZwDv8nl75/v1zBkZScd/vdvYtMn19Gu1TdyYQBRJbPdFnNBkYw5GqYiy/3jzz2HAp4FHgU+FymnAXXHHZVFatfGbbb+1MjycrI37+yceG2W7j/o+Jk92x1f7ubfD/93GHIxuhRgbfy3F/3bgH4C1/jMonwL2jjsui9LqBK5KJX/l2allcDBZW9d6sA4M1P5++vvdxLJqxRs10ayeQm7mQTEwkFxuw+gkGlb8r+0AA/X2ybo0qvith59eSdLzjVOcQak3wzLu+LgHdpxCbrbnbjNDjW4lTvEnsXqfJyI7BSsisrOIXJuClSkzLJFKeiSJiVLPU6qe7T5uUDduUDlu/2ZjuhRxzMEwsiSJ4p+uqs8EK6q6EdglO5Fax7xD6jN5MgwPJ0sqPzoKi6sCdIQHQ2sxaZLzGqoePF28eGw97hxxg8pxCrlZbyGbGWqUjqjXgHDBTb6aHVofAG6vd1yapVFTTz3TgxVnU1+xIn5QNqoEg7yNmtKiJozVK5Mnq06dOrG+lummFVu9BVEzuhFasPEfAawBvg2sAEaBd9c7Ls1iNv5sSqAQkyp+yHawvFKJH+wFV19vYNe8cwxjjDjFX9fUo6o/At4MXAxcBBykqoW28VfH9mjED71MjI669qmVh7ga1fQndAVs3erK1KnwyisTt0+dOhafJcrv3mK6GEYyaiVbf4OqPiAib47arj7yZjtoNWRDVLJro3j098P69fE5j4Ow0Ja83DCS0UzIhk/7z3+NKF9JXcKUCfcIlyxxUSfLHIo5a/r6oLc3nXPV87KxjEyG0RqT4jao6kf95x+2T5x0GBmBE0+EV19166OjFpwtCyoV1wOfPdt5wPzFX7R2vqd92L/TT4/u0QdeNhbrxzBaI1bxi8j7ax2oqpenL046nHTSmNI3khO8ESXJtDV5Muyww5iy/tnP3NtVK/b/oEcfmGuWLHHKPHiwBPWzZ0c/yM3v3jCSEav4gaP85y64ePzX+/U/BH6OS7xeSBoZrDTG6OuD55+vn5pyu+3cgzVo59FROPvs1q+/YMHY8tBQvL1+wYLo64WPNwwjnlgbv6qeqKon4pKvzFXVD6jqB4B9fZ3RZQTKvpbSX7ECpk+P9rpplWXLkkXFvOaaxuqbIS5ap0XxNLqBJIlY7lfVN4bWe4D7wnVZ06hXz/Tp1utvFtXag+D1tmBt4hwAABI0SURBVLdKEu+cel4/rRLnNbRwISxfbt5ERufQSiKWlSJyrYicICInAD8ArktbwDRZutR895shSLIel2w9rj4pU6fW36cIsXXivIaWLTNvIqM7SDKB66+Bc4A3+bJMVT+RtWCtYoq/cY45xn0uXTrRNbO319U3S18fnHOOiw9UL75P3rF10goaZxhJabsJMWo6b3XBxeeZ75f7gO2THJdWsVg97Sk9PWOxaoaHo2PXrFhR/zyVSvzxAcPD8cenEVunldg7aYWJbicWa6hzyTLUCC3E6vkocCvwK7++N7Cy3nFplkYVf1x8dSvJS9LMWUmOq6bWedL4wbf6R4o7vpnEMO3AYhR1NlkmAmpF8d8J9AJ3hOruqXdcmsV6/PmU6h9evXZtNeNVpZKOskrjjxTXgy5iz9oyiHU2WSYCilP8Sbx6blbVQ0TkDlU9UEQm4cIy75+22SmORr16LDZPOlR7yaTlTZO1V07W5y8aZbvfbmPOnOgJiQMDsHp1a+duxavnpyLyd8C2IvIu4FLgP1sTJ1uGhpzrndEa1V4yaXnTZO2VU7aMWmW7324jj0RASRT/54B1wD3Ax4BrgM9nJ1LrjIzAeeflLUVnIOLcNKu9eKJ+eGn9QKPO09vrZg2n4dVQS86iTsBqRa52Ko6itl8nk0s48Sj7T1CACvBArX3aURq18TeSWKTsJSCp7TotG3f4PP39LuNWWK5WByej5CzqIGgacrVj7KGo7WfEQws2/iuBT6hqbt7Kjdr4Lfxycup8/W0hSxtnHtdplKLKVU2nyGmM0YqNf2fgPhFZKSJXBSV9EY08KMIrexZhlqNMEkUN51xUuarpFDmN+iRR/H8PHAl8ifHJWIwuQNX14hYtakz5p2nrTXtwMvDqGh0df3/TpjV+nXbYtDtlcLZT5DQSEGX/8eafKcDJwNdxg7qT4vbNujRq48/bbt6pJanfd9q23rTPF+fX3t/f2HXaZdPuFNt5p8hpjEGjE7hwydVXeKX/fWBp3L5ZF1P87SlJJ4xkMWEozcHJWhNiGrlOOydGFXFiWBSdIqfhiFP8tZKt36Oqv+eXJwG3qGpk4vWsscHd1qhUXICx6s9qwoN0IyPxGbCKPmEorUHIot+nYdSjmcHd15IXqurmJi54gYg8JSL3huqmichPROQh/7lzo+c1ktPf7xTX5s3jP5cvd6kTw0yePOb3HWcjD+zbRbf1puXXXvT7NIxmqaX43yQiz/ryHLB/sCwizyY494XAEVV1p+ACvO0NrPTrRkYEYZajqH4rCq/HxaMP4s7nMdOwEdKaEFP0+zSMpomy/6RVgDnAvaH1B4GZfnkm8GCS85iNv7kSF/Ssnu06SdCosth6y3KfRndCsxO4WkFE5gBXq+p+fv0ZVd3JLwuwMViPOHYRsAhg9uzZB41GGW1jr9ua3N1EkBoQxmz2cV95YLu2iTqG0R20MoErE/zTKPapo6rLVHWeqs6bMWNGGyXrLFascAo5jk2b4KSTxtvs4wj83M3EYRjdTbsV/5MiMhPAfz7V5ut3Ff39zm4dpajDbNjQWIjqXIJGGYbRNia1+XpXAQuBM/znlW2+ftcQzoEbKOSFC+Pzwibh6afHloeGTNEbRreSWY9fRL4L3ATsIyKPiciHcQr/XSLyEDDfrxtNcMEF4xXz0JBz04wy0fT3JzunuSkaRjnITPGr6nGqOlNVJ6vqLFU9X1U3qOqgqu6tqvNV9en6ZzKqGR6e2BsPJlxt2uQmaMGYiWbp0tqmIDAbvmE0Q1axnDKPERXl6lO0Yu6cY2V4eOL9rlih2ts7fr/e3vGuh9VuicPD5qZoGK2QVeyiNM9LHu6caWEhGxwi7mcwMAALFsA11zj3zLgQAv39sH59++VsB7VCShhGO8jK7TnN88a5c5ri73I64OttmCCkRNhTKZivYMrfaBdZxXJK87yF8+M3jGapF1LCMNpBVrGc2hEjyhR/F5PUm6fTsExQRhHIaqJjOyZQmuLvUiZPHvPz7zYsaqZRBLKa6NiOCZSm+LuEyZNdDz/4oXzkI8700aw7WKvuZFm6o51+upvAFqa319xRjfYzNOQGXLdudZ9pKeeszhvQ7pm7RgaIwOGHw8MPu9m3zz8P558Pr7zitgfx9CHZD6h68LTdxyehevCrGwexDSMrzKunA+jpSSfjU1J3sFbdybKO7mnRQw0jGebV08GkleZvdBQWLx5vgpk/HyZNcg/LSZPc9lYHTxs5vhmTkA3uGkZrmKmnZJx99tjy6Oj4nvOWLW771KnOXFRN0sHT2bOje+TVxzdrEkp6fsMworEevzGBF15ozZ0sqTtas/74li/AMFrDFL8xAdXW3MmSuqM1a7KxfAGG0Ro2uNtliDh7eStx+SsV2Lw5PZnisEFaw8gWG9wtAcPDbiA4Ki5/IwR29qwxk41h5IMp/g5hcHC8aWNwcCzufqXilP5ZZ7n1wBQSbE9K9Xmyxkw2hpEP5tVTcJqNOhnsXx3FMu3rtIqleDSM9mM9/ozYdtvG9g9CLsDEDFrNKsaoHvXwcPSbgEW3NIzyYIO7GTI4CDfdVL/HPTDQ3kQiWcURNwyjWNjgbg7ceKPrcccRZNRavRq+9S23HpT587OTy6JbGka5McWfIVu2uF58XFz8wPVym21g5crx21auzE75mzeNYZQbU/wZUs+rZutW1+MPomhWU/0wSAvzpjGMcmNePRmyZUtxxhuqMW8awygv1uM3DMMoGab4C8zgYN4SGIbRjZjibzMibrB38uTa+w0OwnXXtUcmwzDKhSn+NjIw4AZ016937pvhwdUVK9xAb1BM6RuGkRU2uJsSfX21J2pVu0va4KphGHlhPf4UqFRqK/1KxdwlDcMoDrkofhE5QkQeFJGHReSUPGRIi76+2rHv+/pcmORqpd9ortlmctMahmFE0XbFLyIV4BvAe4C5wHEiMrfdcqRBf//YRKgo4nr6Qa7Z0VFnzw9yzcYp80b3NwzDqEUePf6DgYdV9deq+gpwEfC+HORoivBg7Pr1TqnHhUCI6ulD47lmm81NaxiGEUUein934NHQ+mO+bhwiskhEVonIqnXr1rVNuFoEGa5Wrx6v0BsNgdBortlmc9MahmFEUdjBXVVdpqrzVHXejBkzcpWlUnF+9ddcE29jHxpyD4SoB0M1jUbHtGiahmGkSR6K/3Fgj9D6LF9XSFSdyeamm9KzsTcaHdOiaRqGkSZ5KP5bgb1FZE8R6QWOBa7KQY66BNE107axN2oasmiahmGkSdsVv6puBv4auBa4H7hEVe9rtxxJCNw0s7Cx1zMNVbtvQnJTkmEYRi1ymbmrqtcA1+Rx7UYI3DRnz3bmnWqysrEH7pvBW0ZgWgJT+IZhtE5hB3fzJmxDb7eN3dw3DcPIElP8VUTZ0NttYzf3TcMwsqR0QdqCBOdxbN0aXd/OoGrtNi0ZhlEuStfj37oVttsueltcfbsx903DMLKkdIof4NxznbdMmJ4eV18EzH3TMIws6UpTzzbbwMsvR9fDmAJdssTZzWfPdr3pIilWi9dvGEZWdKXinzQpWvFPCt2tKVbDMMpKV5p6XnihsXrDMIwy0ZWK3zAMw4inKxV/9cBtvfpmsIxYhmF0Kl1p44/zxY+rbxQLqWAYRifTlT3+uFSIcfWNYiEVDMPoZLpS8Wc9AcpCKhiG0cl0peLPegKUZcQyDKOT6UrFD42lQmwUC6lgGEYn07WKP0sspIJhGJ1MV3r1tAOb+WsYRqdiPX7DMIySYYrfMAyjZJjiNwzDKBmm+A3DMEqGKX7DMIySIVorAW1BEJF1QEQW2kRMB9anKE7amHytYfK1hsnXGkWXb0BVZ1RXdoTibwURWaWq8/KWIw6TrzVMvtYw+Vqj6PLFYaYewzCMkmGK3zAMo2SUQfEvy1uAOph8rWHytYbJ1xpFly+SrrfxG4ZhGOMpQ4/fMAzDCGGK3zAMo2R0teIXkSNE5EEReVhETimAPHuIyA0i8gsRuU9ETvL100TkJyLykP/cOUcZKyJyh4hc7df3FJGbfRteLCK9ecnm5dlJRC4TkQdE5H4ROaxg7fc3/ru9V0S+KyJT8mxDEblARJ4SkXtDdZHtJY5/83LeLSJvzkm+f/Hf790icoWI7BTadqqX70EReXce8oW2fVpEVESm+/W2t1+zdK3iF5EK8A3gPcBc4DgRmZuvVGwGPq2qc4FDgY97mU4BVqrq3sBKv54XJwH3h9a/DJypqnsBG4EP5yLVGEuBH6nqG4A34WQtRPuJyO7AJ4F5qrofUAGOJd82vBA4oqourr3eA+ztyyLg7Jzk+wmwn6ruD/wSOBXA/1eOBfb1x5zl/+ftlg8R2QP4IyCccDWP9msOVe3KAhwGXBtaPxU4NW+5qmS8EngX8CAw09fNBB7MSZ5ZOEXwTuBqQHCzEidFtWkO8u0IPIJ3SgjVF6X9dgceBabhcl1cDbw77zYE5gD31msv4FzguKj92ilf1bY/AUb88rj/MHAtcFge8gGX4Toeq4HpebZfM6Vre/yM/QkDHvN1hUBE5gAHAjcDu6rqWr/pCWDXnMT6GvBZYKtf7weeUdXNfj3vNtwTWAd8y5ujzhOR7ShI+6nq48BXcL3AtcBvgdsoVhtCfHsV8T/zl8AP/XIh5BOR9wGPq+pdVZsKIV8SulnxFxYRmQp8DzhZVZ8Nb1PXVWi7j62IHAk8paq3tfvaDTAJeDNwtqoeCLxAlVknr/YD8Lby9+EeULsB2xFhJigSebZXPURkCc48OpK3LAEi0gf8HfCFvGVphW5W/I8De4TWZ/m6XBGRyTilP6Kql/vqJ0Vkpt8+E3gqB9HeBvyxiKwGLsKZe5YCO4lIkKIz7zZ8DHhMVW/265fhHgRFaD+A+cAjqrpOVV8FLse1a5HaEOLbqzD/GRE5ATgSGPIPJyiGfK/DPdjv8v+VWcDtIvI7BZEvEd2s+G8F9vYeFb24QaGr8hRIRAQ4H7hfVb8a2nQVsNAvL8TZ/tuKqp6qqrNUdQ6ura5X1SHgBuCDecoWoKpPAI+KyD6+ahD4BQVoP88a4FAR6fPfdSBfYdrQE9deVwEf8t4phwK/DZmE2oaIHIEzOf6xqm4KbboKOFZEthGRPXGDqLe0UzZVvUdVd1HVOf6/8hjwZv/bLET7JSLvQYYsC7AA5xXwK2BJAeT5fdxr9d3Anb4swNnSVwIPAdcB03KW8x3A1X75d3F/roeBS4FtcpbtAGCVb8PvAzsXqf2ALwIPAPcC3wa2ybMNge/ixhtexSmpD8e1F24w/xv+/3IPzjspD/kextnKg//IOaH9l3j5HgTek4d8VdtXMza42/b2a7ZYyAbDMIyS0c2mHsMwDCMCU/yGYRglwxS/YRhGyTDFbxiGUTJM8RuGYZQMU/xGVyEi/SJypy9PiMjjofVcIouKyI0i0nEJuY3uZVL9XQyjc1DVDThff0TkNOB5Vf1KsF1EJulY3BzDKCXW4ze6HhG5UETOEZGbgX8WkdNE5DOh7ff6oHmIyPEicot/Qzi3OuyvuBwPl4bW3yFjuQvOFpFV4uLxfzFGludDyx8UkQv98gwR+Z6I3OrL23z920NvLHeIyPZptYtRXkzxG2VhFvBWVf1U3A4i8kbgz4C3qeoBwBZgqGq364BDfFRQ/P4X+eUlqjoP2B94u4js34B8S3Ex+98CfAA4z9d/Bvi4l+cPgBcbOKdhRGKmHqMsXKqqW+rsMwgcBNzqQu2wLVUB31R1s4j8CDhKRC4D3ouLKwNwjIgswv2vZuISAN2dUL75wFx/XYAdfBTXnwFfFZER4HJVfSzh+QwjFlP8Rll4IbS8mfFvu1P8pwDLVfXUOue6CPhr4Glglao+54OGfQZ4i6pu9CacKRHHhmOkhLf3AIeq6ktV+58hIj/AxXT6mYi8W1UfqCOfYdTETD1GGVmNC+eMz4u6p69fCXxQRHbx26aJyEDE8T/1x3+UMTPPDriHy29FZFdcGr4onhSRN4pIDy67VMCPgU8EKyISDFC/Tl1EyC/jIs6+ocF7NYwJmOI3ysj3gGkich+u5/5LAFX9BfB54Mcicjcu9+vM6oO9yehqnHK/2tfdBdyBi8z5HZyJJopT/DE/x0V9DPgkMM8n6f4F8Fe+/mQ/+Hw3LkLkDzGMFrHonIZhGCXDevyGYRglwxS/YRhGyTDFbxiGUTJM8RuGYZQMU/yGYRglwxS/YRhGyTDFbxiGUTL+D+zhNrmnP7OKAAAAAElFTkSuQmCC\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[],"needs_background":"light"}}]},{"cell_type":"code","metadata":{"id":"UBuK1euLznEG"},"source":["#bayesian-ridge?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"tV9qSKB11bTn","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616599709151,"user_tz":-60,"elapsed":939,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"45a139b8-6ef2-4736-ce83-b2633fa447f4"},"source":["target = \"n_vdw_contacts\"\n","reg = linear_model.BayesianRidge()\n","reg.fit(train_descriptors_PCA, train_distances[target])"],"execution_count":38,"outputs":[{"output_type":"execute_result","data":{"text/plain":["BayesianRidge(alpha_1=1e-06, alpha_2=1e-06, alpha_init=None,\n","              compute_score=False, copy_X=True, fit_intercept=True,\n","              lambda_1=1e-06, lambda_2=1e-06, lambda_init=None, n_iter=300,\n","              normalize=False, tol=0.001, verbose=False)"]},"metadata":{"tags":[]},"execution_count":38}]},{"cell_type":"code","metadata":{"id":"wQ5aLQlU1bbJ","colab":{"base_uri":"https://localhost:8080/","height":295},"executionInfo":{"status":"ok","timestamp":1616599719534,"user_tz":-60,"elapsed":600,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"b32542a1-e5a4-47ce-8e22-52b60e4ea1aa"},"source":["predictions = reg.predict(train_descriptors_PCA)\n","plt.plot(train_distances[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":39,"outputs":[{"output_type":"display_data","data":{"image/png":"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\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[],"needs_background":"light"}}]},{"cell_type":"code","metadata":{"id":"rucKqUYC5SgL"},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"n_vdw_contacts\"\n","regressor = RandomForestRegressor(n_estimators=10, random_state=0)\n","regressor.fit(train_rdk_PCA, train_distances[target])\n","y_pred = regressor.predict(train_rdk_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"np0pGlpw5SkJ"},"source":["predictions = regressor.predict(train_rdk_PCA)\n","plt.plot(train_distances[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["#Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"THA2-XEg_Yz_","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616599728975,"user_tz":-60,"elapsed":1738,"user":{"displayName":"Adam Mońko","photoUrl":"","userId":"03182871972351373503"}},"outputId":"94d6edc0-a631-4211-ee24-842cbdff8833"},"source":["cv_scores = model_selection.cross_val_score(\n","    regressor, \n","    train_descriptors_PCA, \n","    train_distances[target], \n","    scoring=\"neg_mean_absolute_error\")\n","\n","print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n","print(\"Standard deviation:\", round(np.std(cv_scores), 3))"],"execution_count":40,"outputs":[{"output_type":"stream","text":["Average negative MAE: -4.177\n","Standard deviation: 0.071\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n"},"source":["predictions = regressor.predict(test_descriptors_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8"},"source":["# np.savetxt(\"centroids_predictions.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"task_4_predictions.csv\", header=False, index=False)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
\ No newline at end of file
diff --git a/Density(Master).ipynb b/Density(Master).ipynb
new file mode 100644
index 0000000..570dd41
--- /dev/null
+++ b/Density(Master).ipynb
@@ -0,0 +1 @@
+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Density(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"display_name":"Python 3","name":"python3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb"},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"elapsed":7476,"status":"ok","timestamp":1616594445136,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"342271f4-e940-4307-c2bd-639fd0f7c9b1"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":null,"outputs":[{"output_type":"stream","text":["Mounted at /content/drive\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ"},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP"},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"alrEPOXwwo9u","executionInfo":{"elapsed":20857,"status":"ok","timestamp":1616594473658,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"f0f751a5-3e27-4458-f035-bfc47805a4db"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":null,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"elapsed":19804,"status":"ok","timestamp":1616594473796,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"4f7103dc-e0dc-461f-db39-c4bd3ad3d892"},"source":["train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n","train_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 984)"]},"metadata":{"tags":[]},"execution_count":8}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"elapsed":18667,"status":"ok","timestamp":1616594473796,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"ac10caca-9717-4a42-969f-f5b4985255c4"},"source":["test_descriptors_full = test_descriptors[train_descriptors_full.columns]\n","test_descriptors_full.shape"],"execution_count":null,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 984)"]},"metadata":{"tags":[]},"execution_count":9}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"elapsed":18954,"status":"ok","timestamp":1616594478670,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"1cf236e3-c49a-4913-db03-f5f233dbd200"},"source":["train_PCA = PCA(n_components=.95)\n","scaler_for_PCA = StandardScaler()\n","train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full))\n","test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full))\n","print(train_descriptors_PCA.shape, test_descriptors_PCA.shape)"],"execution_count":null,"outputs":[{"output_type":"stream","text":["(13449, 124) (3363, 124)\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"markdown","metadata":{"id":"uu2z9RWM9ygY"},"source":[""]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O"},"source":["#Random Forest?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS"},"source":["target = \"calculated_density\""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF"},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"calculated_density\"\n","regressor = RandomForestRegressor(n_estimators=100, random_state=0)\n","regressor.fit(train_descriptors_PCA, train_crystals[target])\n","y_pred = regressor.predict(train_descriptors_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/","height":295},"id":"7pcd6oIv_Ubw","executionInfo":{"elapsed":296017,"status":"ok","timestamp":1616600532152,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"},"user_tz":0},"outputId":"8089d25e-c79e-43c7-da1c-08f60b2543a5"},"source":["predictions = regressor.predict(train_descriptors_PCA)\n","plt.plot(train_crystals[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":null,"outputs":[{"output_type":"display_data","data":{"image/png":"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\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[]}}]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["# Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"background_save":true},"id":"THA2-XEg_Yz_","outputId":"85e893f6-fcc2-40e2-aa58-790cdfe4ba0a"},"source":["cv_scores = model_selection.cross_val_score(\n","    regressor, \n","    train_descriptors_PCA, \n","    train_crystals[target], \n","    scoring=\"neg_mean_absolute_error\")\n","\n","print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n","print(\"Standard deviation:\", round(np.std(cv_scores), 3))"],"execution_count":null,"outputs":[{"output_type":"stream","text":["Average negative MAE: -0.057\n","Standard deviation: 0.002\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n"},"source":["predictions = regressor.predict(test_descriptors_PCA)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8"},"source":["# np.savetxt(\"centroids_predictions.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"task_1_predictions.csv\", header=False, index=False)"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
\ No newline at end of file
diff --git a/Is_Centrosymmetric(Master).ipynb b/Is_Centrosymmetric(Master).ipynb
new file mode 100644
index 0000000..5e62f5c
--- /dev/null
+++ b/Is_Centrosymmetric(Master).ipynb
@@ -0,0 +1 @@
+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Is_Centrosymmetric(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"name":"python3","display_name":"Python 3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb","executionInfo":{"status":"ok","timestamp":1616598250301,"user_tz":0,"elapsed":678,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *\n","from sklearn.linear_model import LogisticRegression\n","from sklearn.metrics import classification_report, confusion_matrix"],"execution_count":11,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"status":"ok","timestamp":1616598126932,"user_tz":0,"elapsed":28099,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"83b67840-83a1-40ba-b868-ca183307371a"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":5,"outputs":[{"output_type":"stream","text":["Mounted at /content/drive\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ","executionInfo":{"status":"ok","timestamp":1616598148719,"user_tz":0,"elapsed":11786,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":6,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP","executionInfo":{"status":"ok","timestamp":1616598152576,"user_tz":0,"elapsed":15029,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":7,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"id":"alrEPOXwwo9u","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616588310911,"user_tz":0,"elapsed":16468,"user":{"displayName":"Sophie Finnigan","photoUrl":"","userId":"10230321660225593837"}},"outputId":"67c2161b-37e0-476c-ab92-256c5975ac36"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":null,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"status":"ok","timestamp":1616598173435,"user_tz":0,"elapsed":518,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"e59cb5f8-bbfa-4699-b78e-9f27366c0c23"},"source":["train_mord3d_full = train_mord3d.iloc[:, 1:-3].dropna(axis= 1, how=\"any\")\n","train_mord3d_full.shape"],"execution_count":8,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 173)"]},"metadata":{"tags":[]},"execution_count":8}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"status":"ok","timestamp":1616598193341,"user_tz":0,"elapsed":690,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"2510135b-0a09-4925-d28c-440cbbad1e2d"},"source":["test_mord3d_full = test_mord3d[train_mord3d_full.columns]\n","test_mord3d_full.shape"],"execution_count":9,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 173)"]},"metadata":{"tags":[]},"execution_count":9}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"status":"ok","timestamp":1616598207599,"user_tz":0,"elapsed":872,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"16764fb2-093b-4313-b82d-d0d846f8cfbc"},"source":["train_PCA = decomposition.PCA(n_components=.95)\n","scaler_for_PCA = preprocessing.StandardScaler()\n","train_mord3d_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_mord3d_full))\n","test_mord3d_PCA = train_PCA.transform(scaler_for_PCA.transform(test_mord3d_full))\n","print(train_mord3d_PCA.shape, test_mord3d_PCA.shape)"],"execution_count":10,"outputs":[{"output_type":"stream","text":["(13449, 45) (3363, 45)\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"h6_n2nGTw9OK","executionInfo":{"status":"ok","timestamp":1616598271819,"user_tz":0,"elapsed":465,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["train_crystals[\"is_centrosymmetric\"] = train_crystals[\"is_centrosymmetric\"].astype(int)"],"execution_count":12,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"markdown","metadata":{"id":"uu2z9RWM9ygY"},"source":[""]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O","executionInfo":{"status":"ok","timestamp":1616600095974,"user_tz":0,"elapsed":409,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["#RandomForest"],"execution_count":25,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS","executionInfo":{"status":"ok","timestamp":1616600097174,"user_tz":0,"elapsed":476,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["target = \"is_centrosymmetric\""],"execution_count":26,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF","executionInfo":{"status":"ok","timestamp":1616600098479,"user_tz":0,"elapsed":470,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["from sklearn.ensemble import RandomForestClassifier"],"execution_count":27,"outputs":[]},{"cell_type":"code","metadata":{"id":"7pcd6oIv_Ubw","executionInfo":{"status":"ok","timestamp":1616600130849,"user_tz":0,"elapsed":460,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["clf = RandomForestClassifier(n_estimators = 100)"],"execution_count":28,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ToED_6dOxX0p","executionInfo":{"status":"ok","timestamp":1616600158264,"user_tz":0,"elapsed":10672,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"1ad34233-af38-4217-b972-75065e7e42de"},"source":["clf = RandomForestClassifier(n_estimators = 100)\n","clf.fit(train_mord3d_PCA,train_crystals[target])"],"execution_count":29,"outputs":[{"output_type":"execute_result","data":{"text/plain":["RandomForestClassifier(bootstrap=True, ccp_alpha=0.0, class_weight=None,\n","                       criterion='gini', max_depth=None, max_features='auto',\n","                       max_leaf_nodes=None, max_samples=None,\n","                       min_impurity_decrease=0.0, min_impurity_split=None,\n","                       min_samples_leaf=1, min_samples_split=2,\n","                       min_weight_fraction_leaf=0.0, n_estimators=100,\n","                       n_jobs=None, oob_score=False, random_state=None,\n","                       verbose=0, warm_start=False)"]},"metadata":{"tags":[]},"execution_count":29}]},{"cell_type":"code","metadata":{"id":"xBI8LVpQ4MyU","executionInfo":{"status":"ok","timestamp":1616600161860,"user_tz":0,"elapsed":664,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["y_pred = clf.predict(train_mord3d_PCA)"],"execution_count":30,"outputs":[]},{"cell_type":"code","metadata":{"id":"5fWwA46h4M7A"},"source":[""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["#Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"THA2-XEg_Yz_","executionInfo":{"status":"ok","timestamp":1616600179354,"user_tz":0,"elapsed":506,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["from sklearn.model_selection import cross_val_score"],"execution_count":31,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"9_LyyF3m4Ss_","executionInfo":{"status":"ok","timestamp":1616600286536,"user_tz":0,"elapsed":89737,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}},"outputId":"5c219c6c-a470-487b-8c1e-6bb23784cced"},"source":["np.mean(cross_val_score(clf, train_mord3d_PCA, train_crystals[target], cv=10))"],"execution_count":32,"outputs":[{"output_type":"execute_result","data":{"text/plain":["0.848762502212781"]},"metadata":{"tags":[]},"execution_count":32}]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n","executionInfo":{"status":"ok","timestamp":1616600287183,"user_tz":0,"elapsed":638,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["predictions = logreg.predict(test_mord3d_PCA)"],"execution_count":33,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8","executionInfo":{"status":"ok","timestamp":1616600315535,"user_tz":0,"elapsed":497,"user":{"displayName":"Charlotte Breakwell","photoUrl":"","userId":"15588921800197350603"}}},"source":["# np.savetxt(\"is_centrosymmetric.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"task_2_predictions.csv\", header=False, index=False)"],"execution_count":34,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
\ No newline at end of file
diff --git a/Packing_coefficient(Master).ipynb b/Packing_coefficient(Master).ipynb
new file mode 100644
index 0000000..c0ac618
--- /dev/null
+++ b/Packing_coefficient(Master).ipynb
@@ -0,0 +1 @@
+{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"Packing_coefficient(Master).ipynb","provenance":[],"collapsed_sections":[]},"kernelspec":{"name":"python3","display_name":"Python 3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"markdown","metadata":{"id":"RV1EQWC6zz0N"},"source":["# DigiFab Datathon\n","\n","Aim: Centroid Distances"]},{"cell_type":"code","metadata":{"id":"Ls0c9tqtwqKb","executionInfo":{"status":"ok","timestamp":1616596540881,"user_tz":0,"elapsed":2063,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["import pandas as pd\n","import numpy as np\n","import sklearn\n","import matplotlib.pyplot as plt\n","\n","from sklearn.model_selection import cross_val_score, GridSearchCV\n","from sklearn.impute import SimpleImputer\n","from sklearn.decomposition import PCA\n","from sklearn.preprocessing import OneHotEncoder, StandardScaler\n","from sklearn.metrics import mean_squared_error \n","from sklearn import *"],"execution_count":1,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"a9DO3z7I3FHX"},"source":["## Imports"]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"7JujBtKv5w42","executionInfo":{"status":"ok","timestamp":1616596572444,"user_tz":0,"elapsed":33603,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"49b44be7-96ee-457f-f760-068003c24491"},"source":["from google.colab import drive\n","drive.mount('/content/drive')"],"execution_count":2,"outputs":[{"output_type":"stream","text":["Mounted at /content/drive\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"vvipWvQ4vkCJ","executionInfo":{"status":"ok","timestamp":1616596589559,"user_tz":0,"elapsed":12592,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["file_path = '/content/drive/MyDrive/DigiFab_Datathon/train_and_test_sets/'\n","save_path = '/content/drive/MyDrive/DigiFab_Datathon/'\n","\n","train_descriptors = pd.read_csv(file_path+\"train_descriptors.csv\")\n","train_mord3d = pd.read_csv(file_path+\"train_mord3d.csv\")\n","train_morgan = pd.read_csv(file_path+\"train_morgan.csv\")\n","train_rdk = pd.read_csv(file_path+\"train_rdk.csv\")\n","\n","train_crystals = pd.read_csv(file_path+\"train_crystals.csv\")\n","train_distances = pd.read_csv(file_path+\"train_distances.csv\")\n","train_centroid_distances = pd.read_csv(file_path+\"train_centroid_distances.csv\")"],"execution_count":3,"outputs":[]},{"cell_type":"code","metadata":{"id":"dyKbRmlv7JlP","executionInfo":{"status":"ok","timestamp":1616596593710,"user_tz":0,"elapsed":16145,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["test_descriptors = pd.read_csv(file_path+\"test_descriptors.csv\")\n","test_mord3d = pd.read_csv(file_path+\"test_mord3d.csv\")\n","test_morgan = pd.read_csv(file_path+\"test_morgan.csv\")\n","test_rdk = pd.read_csv(file_path+\"test_rdk.csv\")"],"execution_count":4,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"eIfsdghU2l5K"},"source":["## Date Engineering Step\n","\n","* Look for NaN values.\n","* Look at magintude of values - do they need scaling?"]},{"cell_type":"code","metadata":{"id":"alrEPOXwwo9u","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616596598225,"user_tz":0,"elapsed":17278,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"d3753313-d664-4a90-fb01-4a553e5c4e12"},"source":["print(train_descriptors.describe())\n","print(train_mord3d.describe())"],"execution_count":5,"outputs":[{"output_type":"stream","text":["         Unnamed: 0           ABC  ...      mZagreb1      mZagreb2\n","count  13449.000000  13449.000000  ...  13448.000000  13449.000000\n","mean   40464.558183      8.791685  ...      4.820664      2.709742\n","std    19446.921704      2.294386  ...      1.421185      0.606246\n","min        2.000000      0.000000  ...      0.750000      0.000000\n","25%    33281.000000      7.387307  ...      3.833333      2.333333\n","50%    43815.000000      9.289847  ...      4.722222      2.833333\n","75%    55711.000000     10.663621  ...      5.694444      3.194444\n","max    66123.000000     13.654635  ...     10.652778      4.000000\n","\n","[8 rows x 1614 columns]\n","         Unnamed: 0         PNSA1  ...        MOMI-Z           PBF\n","count  13449.000000  13432.000000  ...  13449.000000  13449.000000\n","mean   40464.558183    164.398549  ...    356.137203      0.383000\n","std    19446.921704     55.235914  ...    284.378542      0.304775\n","min        2.000000      0.000000  ...      0.000000      0.000000\n","25%    33281.000000    127.855661  ...    188.703461      0.111270\n","50%    43815.000000    160.405836  ...    303.942659      0.351683\n","75%    55711.000000    196.513934  ...    450.002580      0.605584\n","max    66123.000000    469.849929  ...   7084.018710      2.195392\n","\n","[8 rows x 214 columns]\n"],"name":"stdout"}]},{"cell_type":"code","metadata":{"id":"XvPVmxJPABOw"},"source":["# Data Preprocessing"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"IGzlc3kCALx3","executionInfo":{"status":"ok","timestamp":1616596598225,"user_tz":0,"elapsed":13113,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"6f67bb19-4cd4-426b-8e80-d6ed7c6b4f20"},"source":["train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n","train_descriptors_full.shape"],"execution_count":6,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(13449, 984)"]},"metadata":{"tags":[]},"execution_count":6}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"ks-QZ-giAwel","executionInfo":{"status":"ok","timestamp":1616596598426,"user_tz":0,"elapsed":12623,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"f468e4ba-d9f8-4514-9a84-05357596ea29"},"source":["test_descriptors_full = test_descriptors[train_descriptors_full.columns]\n","test_descriptors_full.shape"],"execution_count":7,"outputs":[{"output_type":"execute_result","data":{"text/plain":["(3363, 984)"]},"metadata":{"tags":[]},"execution_count":7}]},{"cell_type":"code","metadata":{"colab":{"base_uri":"https://localhost:8080/"},"id":"46tKyHLvAwoT","executionInfo":{"status":"ok","timestamp":1616596602945,"user_tz":0,"elapsed":15619,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"d9eccfb9-f0e0-4e8b-fc3d-1bab2e743b4d"},"source":["train_PCA = PCA(n_components=.95)\n","scaler_for_PCA = StandardScaler()\n","train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full))\n","test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full))\n","print(train_descriptors_PCA.shape, test_descriptors_PCA.shape)"],"execution_count":8,"outputs":[{"output_type":"stream","text":["(13449, 124) (3363, 124)\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"6t6t8uKK3ewx"},"source":["## Initial Models"]},{"cell_type":"markdown","metadata":{"id":"uu2z9RWM9ygY"},"source":[""]},{"cell_type":"code","metadata":{"id":"C71wz1cc3j3O"},"source":["#Random Forest?"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"uycZmmBmFQQS"},"source":["target = \"calculated_density\""],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"_uO4XyOO_MXF","executionInfo":{"status":"ok","timestamp":1616598362440,"user_tz":0,"elapsed":253968,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["from sklearn.ensemble import RandomForestRegressor\n","\n","target = \"packing_coefficient\"\n","regressor = RandomForestRegressor(n_estimators=150, random_state=0)\n","regressor.fit(train_descriptors_PCA, train_crystals[target])\n","y_pred = regressor.predict(train_descriptors_PCA)"],"execution_count":20,"outputs":[]},{"cell_type":"code","metadata":{"id":"7pcd6oIv_Ubw","colab":{"base_uri":"https://localhost:8080/","height":295},"executionInfo":{"status":"ok","timestamp":1616598363241,"user_tz":0,"elapsed":254387,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"d9f176a8-8584-49b2-b529-74448e7a7705"},"source":["predictions = regressor.predict(train_descriptors_PCA)\n","plt.plot(train_crystals[target], predictions, \"bo\")\n","plt.xlabel(\"True values\")\n","plt.ylabel(\"Predicted values\")\n","plt.title(\"Predicted z-value against true values\")\n","plt.show()"],"execution_count":21,"outputs":[{"output_type":"display_data","data":{"image/png":"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\n","text/plain":["<Figure size 432x288 with 1 Axes>"]},"metadata":{"tags":[],"needs_background":"light"}}]},{"cell_type":"code","metadata":{"id":"a1uynQ7fGA-p"},"source":["#Cross-validation"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"THA2-XEg_Yz_","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1616599331006,"user_tz":0,"elapsed":1216251,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}},"outputId":"d032ee15-949c-4ff7-a428-d05ed67de5f3"},"source":["cv_scores = model_selection.cross_val_score(\n","    regressor, \n","    train_descriptors_PCA, \n","    train_crystals[target], \n","    scoring=\"neg_mean_absolute_error\")\n","\n","print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n","print(\"Standard deviation:\", round(np.std(cv_scores), 3))"],"execution_count":22,"outputs":[{"output_type":"stream","text":["Average negative MAE: -0.019\n","Standard deviation: 0.0\n"],"name":"stdout"}]},{"cell_type":"markdown","metadata":{"id":"0BmlIJ3lKAUp"},"source":["### Outputting predictions for automated checking \n","Link: https://github.com/stevenkbennett/fons_datathon_testing"]},{"cell_type":"code","metadata":{"id":"dEhCsnCHGE8n","executionInfo":{"status":"ok","timestamp":1616598101178,"user_tz":0,"elapsed":639,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["predictions = regressor.predict(test_descriptors_PCA)"],"execution_count":18,"outputs":[]},{"cell_type":"code","metadata":{"id":"RuDLlv10KLr8","executionInfo":{"status":"ok","timestamp":1616598101823,"user_tz":0,"elapsed":599,"user":{"displayName":"Emma Wolpert","photoUrl":"","userId":"07679322920109364035"}}},"source":["# np.savetxt(\"centroids_predictions.csv\", predictions)\n","# Alternatively, if using pandas, you can use the following:\n","pd.DataFrame(predictions).to_csv(save_path+\"packing_coefficient_predictions.csv\", header=False, index=False)"],"execution_count":19,"outputs":[]},{"cell_type":"code","metadata":{"id":"KZOjGVb1M8nY"},"source":[""],"execution_count":null,"outputs":[]}]}
\ No newline at end of file
diff --git a/bonus_1_predictions.csv b/bonus_1_predictions.csv
new file mode 100644
index 0000000..ae3d8bb
--- /dev/null
+++ b/bonus_1_predictions.csv
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diff --git a/bonus_2_predictions.csv b/bonus_2_predictions.csv
new file mode 100644
index 0000000..725acb1
--- /dev/null
+++ b/bonus_2_predictions.csv
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diff --git a/task_1_predictions.csv b/task_1_predictions.csv
new file mode 100644
index 0000000..7de7ea6
--- /dev/null
+++ b/task_1_predictions.csv
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diff --git a/task_2_predictions.csv b/task_2_predictions.csv
new file mode 100644
index 0000000..e487bca
--- /dev/null
+++ b/task_2_predictions.csv
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diff --git a/task_3_predictions.csv b/task_3_predictions.csv
new file mode 100644
index 0000000..c273f2e
--- /dev/null
+++ b/task_3_predictions.csv
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diff --git a/task_4_predictions.csv b/task_4_predictions.csv
new file mode 100644
index 0000000..ae7c891
--- /dev/null
+++ b/task_4_predictions.csv
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