test_prediction.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import tensorflow as tf\n",
    "from tensorflow.keras import optimizers\n",
    "import numpy as np\n",
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Loaded model from disk\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/vgf3011/.local/lib/python3.6/site-packages/tensorflow/python/keras/optimizer_v2/optimizer_v2.py:375: UserWarning: The `lr` argument is deprecated, use `learning_rate` instead.\n",
      "  \"The `lr` argument is deprecated, use `learning_rate` instead.\")\n"
     ]
    }
   ],
   "source": [
    "saved_path = '../elemnet/model/sample-run_example_tf2'\n",
    "\n",
    "with open('{}.json'.format(saved_path), 'r') as json_file:\n",
    "    json_savedModel= json_file.read()\n",
    "model = tf.keras.models.model_from_json(json_savedModel) \n",
    "\n",
    "model.load_weights(\"{}.h5\".format(saved_path))\n",
    "\n",
    "print(\"Loaded model from disk\")\n",
    "\n",
    "adam = optimizers.Adam(lr=0.0001)\n",
    "model.compile(loss=tf.keras.losses.mean_absolute_error, optimizer=adam, metrics=['mean_absolute_error'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "#Contains 86 elements (Without Noble elements as it does not forms compounds in normal condition)\n",
    "elements = ['H','Li','Be', 'B', 'C', 'N', 'O', 'F', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl',\n",
    "            'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe','Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge',\n",
    "            'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd',\n",
    "            'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',\n",
    "            'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er','Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', \n",
    "            'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu' ]\n",
    "\n",
    "phys_atts = ['0-norm', '2-norm', '3-norm', '5-norm', '7-norm', '10-norm', 'MagpieData minimum Number', 'MagpieData maximum Number', 'MagpieData range Number', 'MagpieData mean Number', 'MagpieData avg_dev Number', 'MagpieData mode Number', 'MagpieData minimum MendeleevNumber', 'MagpieData maximum MendeleevNumber', 'MagpieData range MendeleevNumber', 'MagpieData mean MendeleevNumber', 'MagpieData avg_dev MendeleevNumber', 'MagpieData mode MendeleevNumber', 'MagpieData minimum AtomicWeight', 'MagpieData maximum AtomicWeight', 'MagpieData range AtomicWeight', 'MagpieData mean AtomicWeight', 'MagpieData avg_dev AtomicWeight', 'MagpieData mode AtomicWeight', 'MagpieData minimum MeltingT', 'MagpieData maximum MeltingT', 'MagpieData range MeltingT', 'MagpieData mean MeltingT', 'MagpieData avg_dev MeltingT', 'MagpieData mode MeltingT', 'MagpieData minimum Column', 'MagpieData maximum Column', 'MagpieData range Column', 'MagpieData mean Column', 'MagpieData avg_dev Column', 'MagpieData mode Column', 'MagpieData minimum Row', 'MagpieData maximum Row', 'MagpieData range Row', 'MagpieData mean Row', 'MagpieData avg_dev Row', 'MagpieData mode Row', 'MagpieData minimum CovalentRadius', 'MagpieData maximum CovalentRadius', 'MagpieData range CovalentRadius', 'MagpieData mean CovalentRadius', 'MagpieData avg_dev CovalentRadius', 'MagpieData mode CovalentRadius', 'MagpieData minimum Electronegativity', 'MagpieData maximum Electronegativity', 'MagpieData range Electronegativity', 'MagpieData mean Electronegativity', 'MagpieData avg_dev Electronegativity', 'MagpieData mode Electronegativity', 'MagpieData minimum NsValence', 'MagpieData maximum NsValence', 'MagpieData range NsValence', 'MagpieData mean NsValence', 'MagpieData avg_dev NsValence', 'MagpieData mode NsValence', 'MagpieData minimum NpValence', 'MagpieData maximum NpValence', 'MagpieData range NpValence', 'MagpieData mean NpValence', 'MagpieData avg_dev NpValence', 'MagpieData mode NpValence', 'MagpieData minimum NdValence', 'MagpieData maximum NdValence', 'MagpieData range NdValence', 'MagpieData mean NdValence', 'MagpieData avg_dev NdValence', 'MagpieData mode NdValence', 'MagpieData minimum NfValence', 'MagpieData maximum NfValence', 'MagpieData range NfValence', 'MagpieData mean NfValence', 'MagpieData avg_dev NfValence', 'MagpieData mode NfValence', 'MagpieData minimum NValence', 'MagpieData maximum NValence', 'MagpieData range NValence', 'MagpieData mean NValence', 'MagpieData avg_dev NValence', 'MagpieData mode NValence', 'MagpieData minimum NsUnfilled', 'MagpieData maximum NsUnfilled', 'MagpieData range NsUnfilled', 'MagpieData mean NsUnfilled', 'MagpieData avg_dev NsUnfilled', 'MagpieData mode NsUnfilled', 'MagpieData minimum NpUnfilled', 'MagpieData maximum NpUnfilled', 'MagpieData range NpUnfilled', 'MagpieData mean NpUnfilled', 'MagpieData avg_dev NpUnfilled', 'MagpieData mode NpUnfilled', 'MagpieData minimum NdUnfilled', 'MagpieData maximum NdUnfilled', 'MagpieData range NdUnfilled', 'MagpieData mean NdUnfilled', 'MagpieData avg_dev NdUnfilled', 'MagpieData mode NdUnfilled', 'MagpieData minimum NfUnfilled', 'MagpieData maximum NfUnfilled', 'MagpieData range NfUnfilled', 'MagpieData mean NfUnfilled', 'MagpieData avg_dev NfUnfilled', 'MagpieData mode NfUnfilled', 'MagpieData minimum NUnfilled', 'MagpieData maximum NUnfilled', 'MagpieData range NUnfilled', 'MagpieData mean NUnfilled', 'MagpieData avg_dev NUnfilled', 'MagpieData mode NUnfilled', 'MagpieData minimum GSvolume_pa', 'MagpieData maximum GSvolume_pa', 'MagpieData range GSvolume_pa', 'MagpieData mean GSvolume_pa', 'MagpieData avg_dev GSvolume_pa', 'MagpieData mode GSvolume_pa', 'MagpieData minimum GSbandgap', 'MagpieData maximum GSbandgap', 'MagpieData range GSbandgap', 'MagpieData mean GSbandgap', 'MagpieData avg_dev GSbandgap', 'MagpieData mode GSbandgap', 'MagpieData minimum GSmagmom', 'MagpieData maximum GSmagmom', 'MagpieData range GSmagmom', 'MagpieData mean GSmagmom', 'MagpieData avg_dev GSmagmom', 'MagpieData mode GSmagmom', 'MagpieData minimum SpaceGroupNumber', 'MagpieData maximum SpaceGroupNumber', 'MagpieData range SpaceGroupNumber', 'MagpieData mean SpaceGroupNumber', 'MagpieData avg_dev SpaceGroupNumber', 'MagpieData mode SpaceGroupNumber', 'avg s valence electrons', 'avg p valence electrons', 'avg d valence electrons', 'avg f valence electrons', 'compound possible', 'max ionic char', 'avg ionic char']\n",
    "\n",
    "input1024 = ['0', '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24', '25', '26', '27', '28', '29', '30', '31', '32', '33', '34', '35', '36', '37', '38', '39', '40', '41', '42', '43', '44', '45', '46', '47', '48', '49', '50', '51', '52', '53', '54', '55', '56', '57', '58', '59', '60', '61', '62', '63', '64', '65', '66', '67', '68', '69', '70', '71', '72', '73', '74', '75', '76', '77', '78', '79', '80', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '92', '93', '94', '95', '96', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '108', '109', '110', '111', '112', '113', '114', '115', '116', '117', '118', '119', '120', '121', '122', '123', '124', '125', '126', '127', '128', '129', '130', '131', '132', '133', '134', '135', '136', '137', '138', '139', '140', '141', '142', '143', '144', '145', '146', '147', '148', '149', '150', '151', '152', '153', '154', '155', '156', '157', '158', '159', '160', '161', '162', '163', '164', '165', '166', '167', '168', '169', '170', '171', '172', '173', '174', '175', '176', '177', '178', '179', '180', '181', '182', '183', '184', '185', '186', '187', '188', '189', '190', '191', '192', '193', '194', '195', '196', '197', '198', '199', '200', '201', '202', '203', '204', '205', '206', '207', '208', '209', '210', '211', '212', '213', '214', '215', '216', '217', '218', '219', '220', '221', '222', '223', '224', '225', '226', '227', '228', '229', '230', '231', '232', '233', '234', '235', '236', '237', '238', '239', '240', '241', '242', '243', '244', '245', '246', '247', '248', '249', '250', '251', '252', '253', '254', '255', '256', '257', '258', '259', '260', '261', '262', '263', '264', '265', '266', '267', '268', '269', '270', '271', '272', '273', '274', '275', '276', '277', '278', '279', '280', '281', '282', '283', '284', '285', '286', '287', '288', '289', '290', '291', '292', '293', '294', '295', '296', '297', '298', '299', '300', '301', '302', '303', '304', '305', '306', '307', '308', '309', '310', '311', '312', '313', '314', '315', '316', '317', '318', '319', '320', '321', '322', '323', '324', '325', '326', '327', '328', '329', '330', '331', '332', '333', '334', '335', '336', '337', '338', '339', '340', '341', '342', '343', '344', '345', '346', '347', '348', '349', '350', '351', '352', '353', '354', '355', '356', '357', '358', '359', '360', '361', '362', '363', '364', '365', '366', '367', '368', '369', '370', '371', '372', '373', '374', '375', '376', '377', '378', '379', '380', '381', '382', '383', '384', '385', '386', '387', '388', '389', '390', '391', '392', '393', '394', '395', '396', '397', '398', '399', '400', '401', '402', '403', '404', '405', '406', '407', '408', '409', '410', '411', '412', '413', '414', '415', '416', '417', '418', '419', '420', '421', '422', '423', '424', '425', '426', '427', '428', '429', '430', '431', '432', '433', '434', '435', '436', '437', '438', '439', '440', '441', '442', '443', '444', '445', '446', '447', '448', '449', '450', '451', '452', '453', '454', '455', '456', '457', '458', '459', '460', '461', '462', '463', '464', '465', '466', '467', '468', '469', '470', '471', '472', '473', '474', '475', '476', '477', '478', '479', '480', '481', '482', '483', '484', '485', '486', '487', '488', '489', '490', '491', '492', '493', '494', '495', '496', '497', '498', '499', '500', '501', '502', '503', '504', '505', '506', '507', '508', '509', '510', '511', '512', '513', '514', '515', '516', '517', '518', '519', '520', '521', '522', '523', '524', '525', '526', '527', '528', '529', '530', '531', '532', '533', '534', '535', '536', '537', '538', '539', '540', '541', '542', '543', '544', '545', '546', '547', '548', '549', '550', '551', '552', '553', '554', '555', '556', '557', '558', '559', '560', '561', '562', '563', '564', '565', '566', '567', '568', '569', '570', '571', '572', '573', '574', '575', '576', '577', '578', '579', '580', '581', '582', '583', '584', '585', '586', '587', '588', '589', '590', '591', '592', '593', '594', '595', '596', '597', '598', '599', '600', '601', '602', '603', '604', '605', '606', '607', '608', '609', '610', '611', '612', '613', '614', '615', '616', '617', '618', '619', '620', '621', '622', '623', '624', '625', '626', '627', '628', '629', '630', '631', '632', '633', '634', '635', '636', '637', '638', '639', '640', '641', '642', '643', '644', '645', '646', '647', '648', '649', '650', '651', '652', '653', '654', '655', '656', '657', '658', '659', '660', '661', '662', '663', '664', '665', '666', '667', '668', '669', '670', '671', '672', '673', '674', '675', '676', '677', '678', '679', '680', '681', '682', '683', '684', '685', '686', '687', '688', '689', '690', '691', '692', '693', '694', '695', '696', '697', '698', '699', '700', '701', '702', '703', '704', '705', '706', '707', '708', '709', '710', '711', '712', '713', '714', '715', '716', '717', '718', '719', '720', '721', '722', '723', '724', '725', '726', '727', '728', '729', '730', '731', '732', '733', '734', '735', '736', '737', '738', '739', '740', '741', '742', '743', '744', '745', '746', '747', '748', '749', '750', '751', '752', '753', '754', '755', '756', '757', '758', '759', '760', '761', '762', '763', '764', '765', '766', '767', '768', '769', '770', '771', '772', '773', '774', '775', '776', '777', '778', '779', '780', '781', '782', '783', '784', '785', '786', '787', '788', '789', '790', '791', '792', '793', '794', '795', '796', '797', '798', '799', '800', '801', '802', '803', '804', '805', '806', '807', '808', '809', '810', '811', '812', '813', '814', '815', '816', '817', '818', '819', '820', '821', '822', '823', '824', '825', '826', '827', '828', '829', '830', '831', '832', '833', '834', '835', '836', '837', '838', '839', '840', '841', '842', '843', '844', '845', '846', '847', '848', '849', '850', '851', '852', '853', '854', '855', '856', '857', '858', '859', '860', '861', '862', '863', '864', '865', '866', '867', '868', '869', '870', '871', '872', '873', '874', '875', '876', '877', '878', '879', '880', '881', '882', '883', '884', '885', '886', '887', '888', '889', '890', '891', '892', '893', '894', '895', '896', '897', '898', '899', '900', '901', '902', '903', '904', '905', '906', '907', '908', '909', '910', '911', '912', '913', '914', '915', '916', '917', '918', '919', '920', '921', '922', '923', '924', '925', '926', '927', '928', '929', '930', '931', '932', '933', '934', '935', '936', '937', '938', '939', '940', '941', '942', '943', '944', '945', '946', '947', '948', '949', '950', '951', '952', '953', '954', '955', '956', '957', '958', '959', '960', '961', '962', '963', '964', '965', '966', '967', '968', '969', '970', '971', '972', '973', '974', '975', '976', '977', '978', '979', '980', '981', '982', '983', '984', '985', '986', '987', '988', '989', '990', '991', '992', '993', '994', '995', '996', '997', '998', '999', '1000', '1001', '1002', '1003', '1004', '1005', '1006', '1007', '1008', '1009', '1010', '1011', '1012', '1013', '1014', '1015', '1016', '1017', '1018', '1019', '1020', '1021', '1022', '1023']\n",
    "\n",
    "test_path = '../data/sample/sample_test_set.csv'\n",
    "prop = 'formation_energy_peratom'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "pred = pd.read_csv(test_path) \n",
    "pred_elem = pred[elements]\n",
    "\n",
    "new_x_pred = pred_elem.values\n",
    "new_x_pred = np.asarray(new_x_pred, dtype=np.float)\n",
    "\n",
    "y_pred = pred[[prop]]\n",
    "new_y_pred = np.array(y_pred)\n",
    "new_y_pred.shape = (len(new_y_pred),)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2/2 [==============================] - 0s 9ms/step - loss: 0.2996 - mean_absolute_error: 0.2996\n",
      "[0.29956358671188354, 0.29956358671188354]\n"
     ]
    }
   ],
   "source": [
    "results = model.evaluate(new_x_pred, new_y_pred, batch_size=32)\n",
    "print(results)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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