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preprocess.py
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65 lines (60 loc) · 6.53 KB
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import numpy as np
import pandas as pd
from sklearn import preprocessing
import torch
max_abs_scaler = preprocessing.MaxAbsScaler()
salt_properties = np.array([
[151.903, 0.3864000000000001, 0.0, 0, 0, 0, 0, 48, 151.903, 8, 0, 0, 6.408248290463863, 2.4494897427831783],
[93.745, -1.6960000000000002, 0.0, 0, 0, 0, 0, 32, 93.745, 6, 0, 0, 4.5, 2.0],
[187.07399999999998, -3.2073, 82.38, 2, 0, 0, 0, 56, 187.07399999999998, 10, 0, 4, 7.707106781186548, 3.7071067811865475],
[192.02899999999997, -2.195039999999999, 74.57, 0, 1, 0, 0, 66, 192.02899999999997, 14, 0, 3, 10.060477932315068, 5.98571177308442],
[287.08799999999997, 0.07110000000000027, 71.52000000000001, 2, 0, 0, 0, 92, 287.08799999999997, 16, 0, 4, 13.577350269189626, 6.6547005383792515],
[106.38999999999999, -7.752000000000001, 92.24, 0, 0, 0, 0, 32, 106.38999999999999, 6, 0, 4, 4.5, 2.0],
[195.85099999999997, -0.8556000000000002, 0.0, 0, 0, 0, 0, 48, 195.85099999999997, 8, 0, 0, 6.408248290463863, 2.4494897427831783],
[221.84299999999996, -4.593799999999997, 105.20000000000002, 0, 0, 0, 0, 80, 217.81099999999995, 16, 0, 8, 11.05204176387779, 6.989600962842503],
[193.78899999999996, -5.373999999999998, 105.2, 0, 0, 0, 0, 68, 193.78899999999996, 14, 0, 8, 9.637828201504695, 6.023274467653717],
[681.8330000000003, 3.9731999999999994, 36.92, 0, 0, 0, 0, 244, 681.8330000000003, 42, 0, 4, 33.32842712474619, 17.328427124746188],
[156.01, -2.9446, 57.199999999999996, 0, 0, 0, 0, 50, 156.01, 9, 0, 3, 7.0, 3.25],
[236.10299999999995, 1.8071599999999999, 76.25999999999999, 1, 1, 1, 0, 84, 235.09499999999994, 16, 1, 3, 12.560477932315068, 7.23571177308442],
[287.08799999999997, -1.9367, 82.38, 2, 0, 0, 0, 92, 287.08799999999997, 16, 0, 4, 12.707106781186548, 6.207106781186548]])
salt_properties_final = max_abs_scaler.fit_transform(salt_properties)
solvent_properties = np.array([
[88.06199999999998, 0.15319999999999995, 35.53, 0, 0, 0, 0, 34, 84.02999999999999, 6, 0, 3, 4.405777393935816, 2.893846850117352],
[102.08899999999998, 0.5417000000000001, 35.53, 0, 0, 0, 0, 40, 96.041, 7, 0, 3, 5.276020881938894, 3.287693700234704],
[90.078, 0.3992, 35.53, 0, 0, 0, 0, 36, 84.03, 6, 0, 3, 4.99156383156272, 2.808060412490447],
[104.10499999999999, 0.7893000000000001, 35.53, 1, 0, 0, 0, 42, 96.04099999999998, 7, 0, 3, 5.698670612749268, 3.308060412490447],
[118.13199999999999, 1.1794, 35.53, 2, 0, 0, 0, 48, 108.05199999999998, 8, 0, 3, 6.405777393935816, 3.808060412490447],
[90.122, 0.2792, 18.46, 3, 0, 0, 0, 38, 80.04199999999999, 6, 0, 2, 4.82842712474619, 2.914213562373095],
[78.13600000000001, -0.005299999999999971, 17.07, 0, 0, 0, 0, 26, 72.08800000000001, 4, 0, 1, 3.5773502691896257, 1.7320508075688772],
[41.053, 0.52988, 23.79, 0, 0, 0, 0, 16, 38.028999999999996, 3, 0, 1, 2.7071067811865475, 1.4142135623730951],
[134.131, 0.41580000000000017, 44.760000000000005, 3, 0, 0, 0, 54, 124.05099999999997, 9, 0, 4, 7.112884175122364, 4.308060412490447],
[344.066, 3.831200000000001, 44.760000000000005, 6, 0, 0, 0, 122, 338.018, 20, 0, 4, 16.242640687119287, 8.621320343559644],
[88.106, 0.5694, 26.3, 1, 0, 0, 0, 36, 80.04199999999999, 6, 0, 2, 4.99156383156272, 2.770055610029662],
[74.07900000000001, 0.17930000000000001, 26.3, 0, 0, 0, 0, 30, 68.031, 5, 0, 2, 4.284457050376173, 2.270055610029662],
[106.05199999999999, 0.44880000000000003, 35.53, 0, 0, 0, 0, 40, 103.02799999999999, 7, 0, 3, 5.276020881938894, 3.2876937002347035],
[74.079, -0.009299999999999975, 18.46, 0, 0, 0, 0, 30, 68.03099999999999, 5, 0, 2, 3.5355339059327378, 2.5],
[86.134, 1.1853, 9.23, 0, 0, 0, 0, 36, 76.05399999999999, 6, 0, 1, 4.405777393935816, 2.893846850117352],
[162.22899999999998, 1.0728000000000002, 27.69, 6, 0, 0, 0, 68, 144.08499999999998, 11, 0, 3, 8.69023444431199, 5.201907262607799],
[137.368, 2.2836, 0.0, 0, 0, 0, 0, 32, 137.368, 5, 0, 0, 4.5, 2.0],
[84.933, 1.4215, 0.0, 0, 0, 0, 0, 20, 82.917, 3, 0, 0, 2.7071067811865475, 1.4142135623730951],
[72.107, 0.7968, 9.23, 0, 0, 0, 0, 30, 64.043, 5, 0, 1, 3.5355339059327378, 2.5],
[92.14099999999999, 1.99502, 0.0, 0, 1, 0, 0, 36, 84.07699999999998, 7, 0, 0, 5.112884175122364, 3.393846850117352],
[120.173, 0.19500000000000006, 34.14, 0, 0, 0, 0, 42, 112.10899999999998, 7, 0, 2, 5.328427124746191, 3.207106781186548],
[134.175, 0.29580000000000006, 27.69, 6, 0, 0, 0, 56, 120.06299999999997, 9, 0, 3, 6.949747468305834, 4.414213562373095],
[178.22799999999998, 0.3124, 36.92, 9, 0, 0, 0, 74, 160.08399999999997, 12, 0, 4, 9.071067811865477, 5.914213562373096],
[222.28099999999995, 0.32900000000000085, 46.150000000000006, 12, 0, 0, 0, 92, 200.10499999999996, 15, 0, 5, 11.192388155425121, 7.414213562373096],
[101.10499999999999, 0.06840000000000002, 29.54, 0, 0, 0, 0, 40, 94.04899999999998, 7, 0, 2, 5.276020881938894, 3.304530452640311],
[134.2, 0.44100000000000006, 34.14, 0, 0, 0, 0, 48, 124.11999999999998, 8, 0, 2, 6.198670612749268, 3.6009536313038994],
[134.175, 0.031799999999999884, 38.69, 6, 0, 1, 0, 56, 120.06299999999997, 9, 1, 3, 6.949747468305834, 4.414213562373095],
[73.095, -0.2956000000000001, 20.310000000000002, 1, 0, 0, 0, 30, 66.03899999999999, 5, 0, 1, 4.284457050376173, 2.270055610029662],
[106.16799999999996, 2.2490000000000006, 0.0, 1, 1, 0, 0, 42, 96.08799999999998, 8, 0, 0, 5.819990956308912, 3.931851652578137],
[76.095, -0.37489999999999996, 29.46, 2, 0, 1, 0, 32, 68.03099999999999, 5, 1, 2, 4.121320343559642, 2.414213562373095],
[78.11399999999999, 1.6866, 0.0, 0, 1, 0, 0, 30, 72.06599999999999, 6, 0, 0, 4.242640687119286, 3.0],
[86.09, 0.3234, 26.3, 0, 0, 0, 0, 34, 80.042, 6, 0, 2, 4.405777393935816, 2.893846850117352],
[120.19499999999995, 2.8100000000000014, 0.0, 1, 1, 0, 0, 48, 108.09899999999998, 9, 0, 0, 6.69023444431199, 4.304530452640311],
[150.24299999999997, 1.2212, 34.14, 4, 0, 0, 0, 56, 136.13099999999997, 9, 0, 2, 7.328427124746191, 4.121320343559643],
[120.19499999999998, 2.611860000000001, 0.0, 0, 1, 0, 0, 48, 108.09899999999998, 9, 0, 0, 6.8533711511285205, 4.198377302757662],
[208.32999999999996, 1.568, 36.92, 8, 0, 0, 0, 80, 188.16999999999996, 13, 0, 4, 10.156854249492381, 6.242640687119286],
[106.16799999999998, 2.30344, 0.0, 0, 1, 0, 0, 42, 96.08799999999998, 8, 0, 0, 5.983127663125442, 3.7876937002347035],
[106.16799999999999, 2.30344, 0.0, 0, 1, 0, 0, 42, 96.08799999999998, 8, 0, 0, 5.983127663125442, 3.804530452640311]])
solvent_properties_final = max_abs_scaler.fit_transform(solvent_properties)