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Mansi Goel
drug discovery
projectcode

ihci

Indraprastha Institute of Information Technology, Delhi , IIIT-Delhi

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1 Student papers

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2 Internet

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4 Student papers

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5 Student papers

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6 Student papers

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7 Internet

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9 Internet

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10 Publication

Di Wu. "Data Mining with Python - Theory, Application, and Case Studies", CRC Pr… 0%

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11 Publication

Andre Ye, Zian Wang. "Modern Deep Learning for Tabular Data", Springer Science… 0%

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Pramod Gupta, Naresh Kumar Sehgal, John M. Acken. "Chapter 2 Machine Learni… 0%

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","data":{"text/plain":" ID Name \\\n0 A-3 N,N,N-

trimethyloctadecan-1-aminium bromide \n1 A-4 Benzo[cd]indol-

2(1H)-one \n2 A-5 4-chlorobenzaldehyde \n3 A-8 zinc bis[2-

hydroxy-3,5-bis(1-phenylethyl)benzo... \n4 A-9 4-({4-[bis(oxiran-2-

ylmethyl)amino]phenyl}meth... \n5 A-10 vinyltoluene \n6 A-

11 3-(3-ethylcyclopentyl)propanoic acid \n7 A-12 11,16,17,21-

tetrahydroxypregna-1,4-diene-3,20-... \n8 A-14 bis(4-

fluorophenyl)methanone \n9 A-15 1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate ...

\n\n InChI \\\n0 InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-

10-11-12-13-... \n1 InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-1... \n2

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InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H \n3 InChI=1S/2C23H22O3.Zn/c2*1-

15(17-9-5-3-6-10-17... \n4 InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)...

\n5 InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 \n6

InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)1... \n7 InChI=1S/C21H28O6/c1-

19-6-5-12(23)7-11(19)3-4-... \n8 InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-

11)13(16)10... \n9 InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-1... \n\n

InChIKey \\\n0 SZEMGTQCPRNXEG-UHFFFAOYSA-M \n1 GPYLCFQEKPUWLD-

UHFFFAOYSA-N \n2 AVPYQKSLYISFPO-UHFFFAOYSA-N \n3

XTUPUYCJWKHGSW-UHFFFAOYSA-L \n4 FAUAZXVRLVIARB-UHFFFAOYSA-N

\n5 JZHGRUMIRATHIU-UHFFFAOYSA-N \n6 WVRFSLWCFASCIS-

UHFFFAOYSA-N \n7 SEKYBDYVXDAYPY-UHFFFAOYSA-N \n8

LSQARZALBDFYQZ-UHFFFAOYSA-N \n9 BYQDGAVOOHIJQS-UHFFFAOYSA-N

\n\n SMILES Solubility SD \\\n0 [Br-

].CCCCCCCCCCCCCCCCCC[N+](C)(C)C -3.616127 0.000000 \n1

O=C1Nc2cccc3cccc1c23 -3.254767 0.000000 \n2

Clc1ccc(C=O)cc1 -2.177078 0.000000 \n3

[Zn++].CC(c1ccccc1)c2cc(C(C)c3ccccc3)c(O)c(c2)... -3.924409 0.000000 \n4

C1OC1CN(CC2CO2)c3ccc(Cc4ccc(cc4)N(CC5CO5)CC6CO... -4.662065 0.000000

\n5 Cc1cccc(C=C)c1 -3.123150 0.000000 \n6

CCC1CCC(CCC(O)=O)C1 -3.286116 0.000000 \n7

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(... -2.664549 0.000000

\n8 Fc1ccc(cc1)C(=O)c2ccc(F)cc2 -4.396652 0.431513 \n9

O=C(OCCCOCCCOC(=O)c1ccccc1)c2ccccc2 -4.595503 0.118551 \n\n

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Ocurrences Group MolWt ... NumRotatableBonds NumValenceElectrons \\\n0

1 G1 392.510 ... 17.0 142.0 \n1 1 G1 169.183 ...

0.0 62.0 \n2 1 G1 140.569 ... 1.0 46.0 \n3

1 G1 756.226 ... 10.0 264.0 \n4 1 G1 422.525 ...

12.0 164.0 \n5 1 G1 118.179 ... 1.0 46.0 \n6

1 G1 170.252 ... 4.0 70.0 \n7 1 G1 376.449 ...

2.0 148.0 \n8 2 G3 218.202 ... 2.0 80.0 \n9

2 G3 342.391 ... 10.0 132.0 \n\n NumAromaticRings

NumSaturatedRings NumAliphaticRings RingCount TPSA \\\n0 0.0

0.0 0.0 0.0 0.00 \n1 2.0 0.0 1.0 3.0

29.10 \n2 1.0 0.0 0.0 1.0 17.07 \n3 6.0

0.0 0.0 6.0 120.72 \n4 2.0 4.0 4.0 6.0

56.60 \n5 1.0 0.0 0.0 1.0 0.00 \n6 0.0

1.0 1.0 1.0 37.30 \n7 0.0 3.0 4.0 4.0

115.06 \n8 2.0 0.0 0.0 2.0 17.07 \n9 2.0

0.0 0.0 2.0 61.83 \n\n LabuteASA BalabanJ BertzCT \n0

158.520601 0.000000e+00 210.377334 \n1 75.183563 2.582996e+00

511.229248 \n2 58.261134 3.009782e+00 202.661065 \n3 323.755434

2.322963e-07 1964.648666 \n4 183.183268 1.084427e+00 769.899934 \n5

55.836626 3.070761e+00 211.033225 \n6 73.973655 2.145839e+00 153.917569

\n7 158.135542 1.776978e+00 755.770792 \n8 91.346032 2.315628e+00

3 452.960733 \n9 147.071714 1.447050e+00 582.150793 \n\n[10 rows x 26

columns]","text/html":"<div>\n<style scoped>\n .dataframe tbody tr th:only-of-type {\n

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vertical-align: middle;\n }\n\n .dataframe tbody tr th {\n vertical-align: top;\n

}\n\n .dataframe thead th {\n text-align: right;\n }\n</style>\n<table border=\"1\"

class=\"dataframe\">\n <thead>\n <tr style=\"text-align: right;\">\n <th></th>\n

<th>ID</th>\n <th>Name</th>\n <th>InChI</th>\n <th>InChIKey</th>\n

<th>SMILES</th>\n <th>Solubility</th>\n <th>SD</th>\n

<th>Ocurrences</th>\n <th>Group</th>\n <th>MolWt</th>\n <th>...</th>\n

<th>NumRotatableBonds</th>\n <th>NumValenceElectrons</th>\n

<th>NumAromaticRings</th>\n <th>NumSaturatedRings</th>\n

<th>NumAliphaticRings</th>\n <th>RingCount</th>\n <th>TPSA</th>\n

<th>LabuteASA</th>\n <th>BalabanJ</th>\n <th>BertzCT</th>\n </tr>\n

14 </thead>\n <tbody>\n <tr>\n <th>0</th>\n <td>A-3</td>\n <td>N,N,N-

trimethyloctadecan-1-aminium bromide</td>\n <td>InChI=1S/C21H46N.BrH/c1-5-6-

1 7-8-9-10-11-12-13-...</td>\n <td>SZEMGTQCPRNXEG-UHFFFAOYSA-M</td>\n

2 <td>[Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C</td>\n <td>-3.616127</td>\n

<td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n <td>392.510</td>\n

<td>...</td>\n <td>17.0</td>\n <td>142.0</td>\n <td>0.0</td>\n

<td>0.0</td>\n <td>0.0</td>\n <td>0.0</td>\n <td>0.00</td>\n

<td>158.520601</td>\n <td>0.000000e+00</td>\n <td>210.377334</td>\n

</tr>\n <tr>\n <th>1</th>\n <td>A-4</td>\n <td>Benzo[cd]indol-2(1H)-

one</td>\n <td>InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-1...</td>\n

1 <td>GPYLCFQEKPUWLD-UHFFFAOYSA-N</td>\n

<td>O=C1Nc2cccc3cccc1c23</td>\n <td>-3.254767</td>\n

<td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n <td>169.183</td>\n

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<td>...</td>\n <td>0.0</td>\n <td>62.0</td>\n <td>2.0</td>\n

<td>0.0</td>\n <td>1.0</td>\n <td>3.0</td>\n <td>29.10</td>\n

<td>75.183563</td>\n <td>2.582996e+00</td>\n <td>511.229248</td>\n

</tr>\n <tr>\n <th>2</th>\n <td>A-5</td>\n <td>4-

chlorobenzaldehyde</td>\n <td>InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-

5H</td>\n <td>AVPYQKSLYISFPO-UHFFFAOYSA-N</td>\n

4 <td>Clc1ccc(C=O)cc1</td>\n <td>-2.177078</td>\n <td>0.000000</td>\n

<td>1</td>\n <td>G1</td>\n <td>140.569</td>\n <td>...</td>\n

<td>1.0</td>\n <td>46.0</td>\n <td>1.0</td>\n <td>0.0</td>\n

<td>0.0</td>\n <td>1.0</td>\n <td>17.07</td>\n <td>58.261134</td>\n

<td>3.009782e+00</td>\n <td>202.661065</td>\n </tr>\n <tr>\n

<th>3</th>\n <td>A-8</td>\n <td>zinc bis[2-hydroxy-3,5-bis(1-

phenylethyl)benzo...</td>\n <td>InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-

17...</td>\n <td>XTUPUYCJWKHGSW-UHFFFAOYSA-L</td>\n

3 <td>[Zn++].CC(c1ccccc1)c2cc(C(C)c3ccccc3)c(O)c(c2)...</td>\n <td>-

3.924409</td>\n <td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n

<td>756.226</td>\n <td>...</td>\n <td>10.0</td>\n <td>264.0</td>\n

<td>6.0</td>\n <td>0.0</td>\n <td>0.0</td>\n <td>6.0</td>\n

<td>120.72</td>\n <td>323.755434</td>\n <td>2.322963e-07</td>\n

<td>1964.648666</td>\n </tr>\n <tr>\n <th>4</th>\n <td>A-9</td>\n

<td>4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}meth...</td>\n

<td>InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)...</td>\n

<td>FAUAZXVRLVIARB-UHFFFAOYSA-N</td>\n

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<td>C1OC1CN(CC2CO2)c3ccc(Cc4ccc(cc4)N(CC5CO5)CC6CO...</td>\n <td>-

1 4.662065</td>\n <td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n

<td>422.525</td>\n <td>...</td>\n <td>12.0</td>\n <td>164.0</td>\n

<td>2.0</td>\n <td>4.0</td>\n <td>4.0</td>\n <td>6.0</td>\n

<td>56.60</td>\n <td>183.183268</td>\n <td>1.084427e+00</td>\n

<td>769.899934</td>\n </tr>\n <tr>\n <th>5</th>\n <td>A-10</td>\n

<td>vinyltoluene</td>\n <td>InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-

7H,1H2,2H3</td>\n <td>JZHGRUMIRATHIU-UHFFFAOYSA-N</td>\n

4 <td>Cc1cccc(C=C)c1</td>\n <td>-3.123150</td>\n <td>0.000000</td>\n

<td>1</td>\n <td>G1</td>\n <td>118.179</td>\n <td>...</td>\n

<td>1.0</td>\n <td>46.0</td>\n <td>1.0</td>\n <td>0.0</td>\n

<td>0.0</td>\n <td>1.0</td>\n <td>0.00</td>\n <td>55.836626</td>\n

<td>3.070761e+00</td>\n <td>211.033225</td>\n </tr>\n <tr>\n

<th>6</th>\n <td>A-11</td>\n <td>3-(3-ethylcyclopentyl)propanoic acid</td>\n

<td>InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)1...</td>\n

<td>WVRFSLWCFASCIS-UHFFFAOYSA-N</td>\n

1 <td>CCC1CCC(CCC(O)=O)C1</td>\n <td>-3.286116</td>\n

<td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n <td>170.252</td>\n

<td>...</td>\n <td>4.0</td>\n <td>70.0</td>\n <td>0.0</td>\n

<td>1.0</td>\n <td>1.0</td>\n <td>1.0</td>\n <td>37.30</td>\n

<td>73.973655</td>\n <td>2.145839e+00</td>\n <td>153.917569</td>\n

</tr>\n <tr>\n <th>7</th>\n <td>A-12</td>\n <td>11,16,17,21-

tetrahydroxypregna-1,4-diene-3,20-...</td>\n <td>InChI=1S/C21H28O6/c1-19-6-5-

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12(23)7-11(19)3-4-...</td>\n <td>SEKYBDYVXDAYPY-UHFFFAOYSA-N</td>\n

3 <td>CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(...</td>\n <td>-

2.664549</td>\n <td>0.000000</td>\n <td>1</td>\n <td>G1</td>\n

<td>376.449</td>\n <td>...</td>\n <td>2.0</td>\n <td>148.0</td>\n

<td>0.0</td>\n <td>3.0</td>\n <td>4.0</td>\n <td>4.0</td>\n

<td>115.06</td>\n <td>158.135542</td>\n <td>1.776978e+00</td>\n

<td>755.770792</td>\n </tr>\n <tr>\n <th>8</th>\n <td>A-14</td>\n

<td>bis(4-fluorophenyl)methanone</td>\n <td>InChI=1S/C13H8F2O/c14-11-5-1-

9(2-6-11)13(16)10...</td>\n <td>LSQARZALBDFYQZ-UHFFFAOYSA-N</td>\n

4 <td>Fc1ccc(cc1)C(=O)c2ccc(F)cc2</td>\n <td>-4.396652</td>\n

<td>0.431513</td>\n <td>2</td>\n <td>G3</td>\n <td>218.202</td>\n

<td>...</td>\n <td>2.0</td>\n <td>80.0</td>\n <td>2.0</td>\n

<td>0.0</td>\n <td>0.0</td>\n <td>2.0</td>\n <td>17.07</td>\n

<td>91.346032</td>\n <td>2.315628e+00</td>\n <td>452.960733</td>\n

</tr>\n <tr>\n <th>9</th>\n <td>A-15</td>\n <td>1-[2-

(benzoyloxy)propoxy]propan-2-yl benzoate ...</td>\n

<td>InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-1...</td>\n

<td>BYQDGAVOOHIJQS-UHFFFAOYSA-N</td>\n

7 <td>O=C(OCCCOCCCOC(=O)c1ccccc1)c2ccccc2</td>\n <td>-4.595503</td>\n

<td>0.118551</td>\n <td>2</td>\n <td>G3</td>\n <td>342.391</td>\n

<td>...</td>\n <td>10.0</td>\n <td>132.0</td>\n <td>2.0</td>\n

<td>0.0</td>\n <td>0.0</td>\n <td>2.0</td>\n <td>61.83</td>\n

<td>147.071714</td>\n <td>1.447050e+00</td>\n <td>582.150793</td>\n

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 Page 13 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

14 </tr>\n </tbody>\n</table>\n<p>10 rows × 26

columns</p>\n</div>"},"metadata":{}}],"execution_count":3},{"cell_type":"code","source

":"data.shape","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

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24T10:25:26.282601Z","shell.execute_reply.started":"2024-11-

24T10:25:26.276787Z","shell.execute_reply":"2024-11-

1 24T10:25:26.281559Z"}},"outputs":[{"execution_count":4,"output_type":"execute_result

","data":{"text/plain":"(9982,

26)"},"metadata":{}}],"execution_count":4},{"cell_type":"code","source":"data.info()","me

tadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T10:25:26.283820Z","iopub.execute_input":"2024-11-

24T10:25:26.284153Z","iopub.status.idle":"2024-11-

24T10:25:26.313733Z","shell.execute_reply.started":"2024-11-

24T10:25:26.284117Z","shell.execute_reply":"2024-11-

4 24T10:25:26.312739Z"}},"outputs":[{"name":"stdout","text":"<class

'pandas.core.frame.DataFrame'>\nRangeIndex: 9982 entries, 0 to 9981\nData

columns (total 26 columns):\n # Column Non-Null Count Dtype \n--- ------

-------------- ----- \n 0 ID 9982 non-null object \n 1 Name 9982

non-null object \n 2 InChI 9982 non-null object \n 3 InChIKey

9982 non-null object \n 4 SMILES 9982 non-null object \n 5 Solubility

9982 non-null float64\n 6 SD 9982 non-null float64\n 7 Ocurrences

9982 non-null int64 \n 8 Group 9982 non-null object \n 9 MolWt

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 Page 14 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

9982 non-null float64\n 10 MolLogP 9982 non-null float64\n 11 MolMR

9982 non-null float64\n 12 HeavyAtomCount 9982 non-null float64\n 13

NumHAcceptors 9982 non-null float64\n 14 NumHDonors 9982 non-null

float64\n 15 NumHeteroatoms 9982 non-null float64\n 16 NumRotatableBonds

4 9982 non-null float64\n 17 NumValenceElectrons 9982 non-null float64\n 18

NumAromaticRings 9982 non-null float64\n 19 NumSaturatedRings 9982 non-

null float64\n 20 NumAliphaticRings 9982 non-null float64\n 21 RingCount

9982 non-null float64\n 22 TPSA 9982 non-null float64\n 23 LabuteASA

2 9982 non-null float64\n 24 BalabanJ 9982 non-null float64\n 25 BertzCT

9982 non-null float64\ndtypes: float64(19), int64(1), object(6)\nmemory usage: 2.0+

MB\n","output_type":"stream"}],"execution_count":5},{"cell_type":"code","source":"data.

columns","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T10:25:26.314876Z","iopub.execute_input":"2024-11-

24T10:25:26.315218Z","iopub.status.idle":"2024-11-

24T10:25:26.321944Z","shell.execute_reply.started":"2024-11-

24T10:25:26.315180Z","shell.execute_reply":"2024-11-

2 24T10:25:26.321249Z"}},"outputs":[{"execution_count":6,"output_type":"execute_result

","data":{"text/plain":"Index(['ID', 'Name', 'InChI', 'InChIKey', 'SMILES', 'Solubility',

'SD',\n 'Ocurrences', 'Group', 'MolWt', 'MolLogP', 'MolMR', 'HeavyAtomCount',\n

'NumHAcceptors', 'NumHDonors', 'NumHeteroatoms', 'NumRotatableBonds',\n

'NumValenceElectrons', 'NumAromaticRings', 'NumSaturatedRings',\n

1 'NumAliphaticRings', 'RingCount', 'TPSA', 'LabuteASA', 'BalabanJ',\n 'BertzCT'],\n

dtype='object')"},"metadata":{}}],"execution_count":6},{"cell_type":"markdown","source":

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 Page 15 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

"Dsource ID of compound (first letter indicates source)\r\nNameName of

compound\r\nInChIThe IUPAC International Chemical Identifier\r\nInChIKeyHashed

InChI value\r\nSMILESSMILES notation of value\r\nSolubilityExperimental solubility

value (LogS)\r\nSDstandard deviation of multiple solubility values (if multiple values

exists)\r\nOcurrencesnumber of multiple occurences of compound\r\nGroupreliability

group see ref paper for details\r\nMolWtMolecular weight\r\nMolLogPoctonal-water

partition coefficient\r\nMolMRMolar refractivity\r\nHeavyAtomCountNumber of non-H

atoms\r\nNumHAcceptorsNumber of H acceptors\r\nNumHDonorsNumber of H

donors\r\nNumHeteroatomsNumber of hetero atoms\r\nNumRotatableBondsNumber of

rotatable bonds\r\nNumValenceElectronsNumber of valance

electrons\r\nNumAromaticRingsNumber of aromatic

rings\r\nNumSaturatedRingsNumber of saturated rings\r\nNumAliphaticRingsNumber

of aliphatic rings\r\nRingCountNumber of total rings\r\nTPSATopological Polar Surface

Area\r\nLabuteASALabute's Approximate Surface Area\r\nBalabanJBalaban's J

Index\r\nBertzCTA topological complexity

2 index","metadata":{}},{"cell_type":"code","source":"data.info()","metadata":{"trusted":tru

e,"execution":{"iopub.status.busy":"2024-11-

24T10:25:26.322853Z","iopub.execute_input":"2024-11-

24T10:25:26.323184Z","iopub.status.idle":"2024-11-

24T10:25:26.340197Z","shell.execute_reply.started":"2024-11-

24T10:25:26.323145Z","shell.execute_reply":"2024-11-

4 24T10:25:26.338980Z"}},"outputs":[{"name":"stdout","text":"<class

'pandas.core.frame.DataFrame'>\nRangeIndex: 9982 entries, 0 to 9981\nData

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 Page 16 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

columns (total 26 columns):\n # Column Non-Null Count Dtype \n--- ------

-------------- ----- \n 0 ID 9982 non-null object \n 1 Name 9982

non-null object \n 2 InChI 9982 non-null object \n 3 InChIKey

9982 non-null object \n 4 SMILES 9982 non-null object \n 5 Solubility

9982 non-null float64\n 6 SD 9982 non-null float64\n 7 Ocurrences

9982 non-null int64 \n 8 Group 9982 non-null object \n 9 MolWt

9982 non-null float64\n 10 MolLogP 9982 non-null float64\n 11 MolMR

9982 non-null float64\n 12 HeavyAtomCount 9982 non-null float64\n 13

NumHAcceptors 9982 non-null float64\n 14 NumHDonors 9982 non-null

float64\n 15 NumHeteroatoms 9982 non-null float64\n 16 NumRotatableBonds

4 9982 non-null float64\n 17 NumValenceElectrons 9982 non-null float64\n 18

NumAromaticRings 9982 non-null float64\n 19 NumSaturatedRings 9982 non-

null float64\n 20 NumAliphaticRings 9982 non-null float64\n 21 RingCount

9982 non-null float64\n 22 TPSA 9982 non-null float64\n 23 LabuteASA

2 9982 non-null float64\n 24 BalabanJ 9982 non-null float64\n 25 BertzCT

9982 non-null float64\ndtypes: float64(19), int64(1), object(6)\nmemory usage: 2.0+

MB\n","output_type":"stream"}],"execution_count":7},{"cell_type":"code","source":"corr

= data.select_dtypes(include =

['int64','float64'])\ncorr.corr()","metadata":{"trusted":true,"execution":{"iopub.status.busy

":"2024-11-24T10:25:26.341530Z","iopub.execute_input":"2024-11-

24T10:25:26.341870Z","iopub.status.idle":"2024-11-

24T10:25:26.381323Z","shell.execute_reply.started":"2024-11-

24T10:25:26.341835Z","shell.execute_reply":"2024-11-

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 Page 17 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

3 24T10:25:26.380192Z"}},"outputs":[{"execution_count":8,"output_type":"execute_result

","data":{"text/plain":" Solubility SD Ocurrences MolWt MolLogP

\\\nSolubility 1.000000 -0.099553 -0.021133 -0.368032 -0.608580 \nSD

-0.099553 1.000000 0.489628 0.000316 0.052496 \nOcurrences -

0.021133 0.489628 1.000000 -0.089321 -0.017733 \nMolWt -0.368032

0.000316 -0.089321 1.000000 0.274489 \nMolLogP -0.608580 0.052496

-0.017733 0.274489 1.000000 \nMolMR -0.424452 0.005535 -0.093789

0.918897 0.489295 \nHeavyAtomCount -0.352748 -0.006657 -0.097888

0.950358 0.333832 \nNumHAcceptors 0.040020 -0.050575 -0.093552

0.728544 -0.249365 \nNumHDonors 0.193066 -0.049584 -0.050153

0.300740 -0.266122 \nNumHeteroatoms -0.040432 -0.050257 -0.091217

0.778160 -0.238849 \nNumRotatableBonds -0.222040 0.036640 -0.052953

0.607132 0.400844 \nNumValenceElectrons -0.346369 -0.000940 -0.095099

0.945888 0.357257 \nNumAromaticRings -0.343257 -0.025703 -0.070711

0.570508 0.249597 \nNumSaturatedRings -0.037794 -0.013044 -0.025973

0.166785 -0.008381 \nNumAliphaticRings -0.087706 -0.016747 -0.033346

0.256686 0.018135 \nRingCount -0.329599 -0.031209 -0.077698 0.618948

0.210392 \nTPSA 0.111662 -0.051690 -0.080972 0.653639 -0.377232

\nLabuteASA -0.349497 0.004100 -0.086132 0.972633 0.280342

\nBalabanJ 0.037329 -0.058347 -0.028484 -0.350478 0.199313 \nBertzCT

-0.289403 -0.030728 -0.093979 0.860903 0.197622 \n\n MolMR

HeavyAtomCount NumHAcceptors NumHDonors \\\nSolubility -0.424452 -

0.352748 0.040020 0.193066 \nSD 0.005535 -0.006657 -

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 Page 18 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

0.050575 -0.049584 \nOcurrences -0.093789 -0.097888 -0.093552 -

0.050153 \nMolWt 0.918897 0.950358 0.728544 0.300740

\nMolLogP 0.489295 0.333832 -0.249365 -0.266122 \nMolMR

1.000000 0.974646 0.617344 0.274044 \nHeavyAtomCount 0.974646

1.000000 0.737311 0.339465 \nNumHAcceptors 0.617344 0.737311

1.000000 0.492136 \nNumHDonors 0.274044 0.339465 0.492136

1.000000 \nNumHeteroatoms 0.576984 0.710718 0.889812 0.452983

\nNumRotatableBonds 0.696115 0.656378 0.395080 0.180429

\nNumValenceElectrons 0.973741 0.992939 0.719298 0.346488

\nNumAromaticRings 0.613457 0.623851 0.438130 0.134581

\nNumSaturatedRings 0.179147 0.203594 0.165544 0.207908

\nNumAliphaticRings 0.269113 0.296704 0.222708 0.206509

\nRingCount 0.661120 0.687093 0.491738 0.239624 \nTPSA

0.496881 0.638169 0.900391 0.630250 \nLabuteASA 0.956373

0.983198 0.736286 0.301494 \nBalabanJ -0.269328 -0.322215 -

0.296685 -0.110805 \nBertzCT 0.852327 0.901773 0.741841

0.302379 \n\n NumHeteroatoms NumRotatableBonds

NumValenceElectrons \\\nSolubility -0.040432 -0.222040 -

0.346369 \nSD -0.050257 0.036640 -0.000940

\nOcurrences -0.091217 -0.052953 -0.095099 \nMolWt

0.778160 0.607132 0.945888 \nMolLogP -0.238849

0.400844 0.357257 \nMolMR 0.576984 0.696115

0.973741 \nHeavyAtomCount 0.710718 0.656378 0.992939

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 Page 19 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

\nNumHAcceptors 0.889812 0.395080 0.719298

\nNumHDonors 0.452983 0.180429 0.346488

\nNumHeteroatoms 1.000000 0.330042 0.692642

\nNumRotatableBonds 0.330042 1.000000 0.711553

\nNumValenceElectrons 0.692642 0.711553 1.000000

\nNumAromaticRings 0.432433 0.093157 0.545148

\nNumSaturatedRings 0.086571 -0.035145 0.223450

\nNumAliphaticRings 0.144714 -0.049750 0.301787 \nRingCount

0.437176 0.042274 0.627680 \nTPSA 0.886101

0.310484 0.623296 \nLabuteASA 0.740770 0.650056

0.973901 \nBalabanJ -0.304440 -0.057034 -0.294061

\nBertzCT 0.734350 0.357666 0.851719 \n\n

NumAromaticRings NumSaturatedRings NumAliphaticRings \\\nSolubility -

0.343257 -0.037794 -0.087706 \nSD -0.025703 -

0.013044 -0.016747 \nOcurrences -0.070711 -0.025973 -

0.033346 \nMolWt 0.570508 0.166785 0.256686

\nMolLogP 0.249597 -0.008381 0.018135 \nMolMR

0.613457 0.179147 0.269113 \nHeavyAtomCount 0.623851

0.203594 0.296704 \nNumHAcceptors 0.438130 0.165544

0.222708 \nNumHDonors 0.134581 0.207908 0.206509

\nNumHeteroatoms 0.432433 0.086571 0.144714

\nNumRotatableBonds 0.093157 -0.035145 -0.049750

\nNumValenceElectrons 0.545148 0.223450 0.301787

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 Page 20 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

\nNumAromaticRings 1.000000 -0.129662 -0.044564

\nNumSaturatedRings -0.129662 1.000000 0.903483

\nNumAliphaticRings -0.044564 0.903483 1.000000 \nRingCount

0.767743 0.476236 0.605907 \nTPSA 0.355337

0.112315 0.159450 \nLabuteASA 0.601068 0.174457

0.269022 \nBalabanJ -0.280060 -0.177271 -0.243427

\nBertzCT 0.824108 0.099045 0.228880 \n\n

RingCount TPSA LabuteASA BalabanJ BertzCT \nSolubility -0.329599

0.111662 -0.349497 0.037329 -0.289403 \nSD -0.031209 -0.051690

0.004100 -0.058347 -0.030728 \nOcurrences -0.077698 -0.080972 -0.086132 -

0.028484 -0.093979 \nMolWt 0.618948 0.653639 0.972633 -0.350478

0.860903 \nMolLogP 0.210392 -0.377232 0.280342 0.199313 0.197622

\nMolMR 0.661120 0.496881 0.956373 -0.269328 0.852327

\nHeavyAtomCount 0.687093 0.638169 0.983198 -0.322215 0.901773

\nNumHAcceptors 0.491738 0.900391 0.736286 -0.296685 0.741841

\nNumHDonors 0.239624 0.630250 0.301494 -0.110805 0.302379

\nNumHeteroatoms 0.437176 0.886101 0.740770 -0.304440 0.734350

\nNumRotatableBonds 0.042274 0.310484 0.650056 -0.057034 0.357666

\nNumValenceElectrons 0.627680 0.623296 0.973901 -0.294061 0.851719

\nNumAromaticRings 0.767743 0.355337 0.601068 -0.280060 0.824108

\nNumSaturatedRings 0.476236 0.112315 0.174457 -0.177271 0.099045

\nNumAliphaticRings 0.605907 0.159450 0.269022 -0.243427 0.228880

\nRingCount 1.000000 0.385234 0.651195 -0.379153 0.803061 \nTPSA

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 Page 21 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

0.385234 1.000000 0.645370 -0.315486 0.647211 \nLabuteASA 0.651195

0.645370 1.000000 -0.379832 0.889010 \nBalabanJ -0.379153 -0.315486 -

0.379832 1.000000 -0.339439 \nBertzCT 0.803061 0.647211 0.889010 -

3 0.339439 1.000000 ","text/html":"<div>\n<style scoped>\n .dataframe tbody tr

th:only-of-type {\n vertical-align: middle;\n }\n\n .dataframe tbody tr th {\n

vertical-align: top;\n }\n\n .dataframe thead th {\n text-align: right;\n

}\n</style>\n<table border=\"1\" class=\"dataframe\">\n <thead>\n <tr style=\"text-

align: right;\">\n <th></th>\n <th>Solubility</th>\n <th>SD</th>\n

<th>Ocurrences</th>\n <th>MolWt</th>\n <th>MolLogP</th>\n

<th>MolMR</th>\n <th>HeavyAtomCount</th>\n <th>NumHAcceptors</th>\n

<th>NumHDonors</th>\n <th>NumHeteroatoms</th>\n

<th>NumRotatableBonds</th>\n <th>NumValenceElectrons</th>\n

<th>NumAromaticRings</th>\n <th>NumSaturatedRings</th>\n

<th>NumAliphaticRings</th>\n <th>RingCount</th>\n <th>TPSA</th>\n

1 <th>LabuteASA</th>\n <th>BalabanJ</th>\n <th>BertzCT</th>\n </tr>\n

</thead>\n <tbody>\n <tr>\n <th>Solubility</th>\n <td>1.000000</td>\n

<td>-0.099553</td>\n <td>-0.021133</td>\n <td>-0.368032</td>\n <td>-

0.608580</td>\n <td>-0.424452</td>\n <td>-0.352748</td>\n

<td>0.040020</td>\n <td>0.193066</td>\n <td>-0.040432</td>\n <td>-

0.222040</td>\n <td>-0.346369</td>\n <td>-0.343257</td>\n <td>-

0.037794</td>\n <td>-0.087706</td>\n <td>-0.329599</td>\n

<td>0.111662</td>\n <td>-0.349497</td>\n <td>0.037329</td>\n <td>-

0.289403</td>\n </tr>\n <tr>\n <th>SD</th>\n <td>-0.099553</td>\n

Page 21 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

 Page 22 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

<td>1.000000</td>\n <td>0.489628</td>\n <td>0.000316</td>\n

<td>0.052496</td>\n <td>0.005535</td>\n <td>-0.006657</td>\n <td>-

0.050575</td>\n <td>-0.049584</td>\n <td>-0.050257</td>\n

<td>0.036640</td>\n <td>-0.000940</td>\n <td>-0.025703</td>\n <td>-

0.013044</td>\n <td>-0.016747</td>\n <td>-0.031209</td>\n <td>-

0.051690</td>\n <td>0.004100</td>\n <td>-0.058347</td>\n <td>-

0.030728</td>\n </tr>\n <tr>\n <th>Ocurrences</th>\n <td>-0.021133</td>\n

<td>0.489628</td>\n <td>1.000000</td>\n <td>-0.089321</td>\n <td>-

0.017733</td>\n <td>-0.093789</td>\n <td>-0.097888</td>\n <td>-

0.093552</td>\n <td>-0.050153</td>\n <td>-0.091217</td>\n <td>-

0.052953</td>\n <td>-0.095099</td>\n <td>-0.070711</td>\n <td>-

0.025973</td>\n <td>-0.033346</td>\n <td>-0.077698</td>\n <td>-

0.080972</td>\n <td>-0.086132</td>\n <td>-0.028484</td>\n <td>-

0.093979</td>\n </tr>\n <tr>\n <th>MolWt</th>\n <td>-0.368032</td>\n

<td>0.000316</td>\n <td>-0.089321</td>\n <td>1.000000</td>\n

<td>0.274489</td>\n <td>0.918897</td>\n <td>0.950358</td>\n

<td>0.728544</td>\n <td>0.300740</td>\n <td>0.778160</td>\n

<td>0.607132</td>\n <td>0.945888</td>\n <td>0.570508</td>\n

<td>0.166785</td>\n <td>0.256686</td>\n <td>0.618948</td>\n

<td>0.653639</td>\n <td>0.972633</td>\n <td>-0.350478</td>\n

<td>0.860903</td>\n </tr>\n <tr>\n <th>MolLogP</th>\n <td>-

0.608580</td>\n <td>0.052496</td>\n <td>-0.017733</td>\n

<td>0.274489</td>\n <td>1.000000</td>\n <td>0.489295</td>\n

Page 22 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

 Page 23 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

<td>0.333832</td>\n <td>-0.249365</td>\n <td>-0.266122</td>\n <td>-

0.238849</td>\n <td>0.400844</td>\n <td>0.357257</td>\n

<td>0.249597</td>\n <td>-0.008381</td>\n <td>0.018135</td>\n

<td>0.210392</td>\n <td>-0.377232</td>\n <td>0.280342</td>\n

<td>0.199313</td>\n <td>0.197622</td>\n </tr>\n <tr>\n <th>MolMR</th>\n

<td>-0.424452</td>\n <td>0.005535</td>\n <td>-0.093789</td>\n

<td>0.918897</td>\n <td>0.489295</td>\n <td>1.000000</td>\n

<td>0.974646</td>\n <td>0.617344</td>\n <td>0.274044</td>\n

<td>0.576984</td>\n <td>0.696115</td>\n <td>0.973741</td>\n

<td>0.613457</td>\n <td>0.179147</td>\n <td>0.269113</td>\n

<td>0.661120</td>\n <td>0.496881</td>\n <td>0.956373</td>\n <td>-

0.269328</td>\n <td>0.852327</td>\n </tr>\n <tr>\n

<th>HeavyAtomCount</th>\n <td>-0.352748</td>\n <td>-0.006657</td>\n

<td>-0.097888</td>\n <td>0.950358</td>\n <td>0.333832</td>\n

<td>0.974646</td>\n <td>1.000000</td>\n <td>0.737311</td>\n

<td>0.339465</td>\n <td>0.710718</td>\n <td>0.656378</td>\n

<td>0.992939</td>\n <td>0.623851</td>\n <td>0.203594</td>\n

<td>0.296704</td>\n <td>0.687093</td>\n <td>0.638169</td>\n

<td>0.983198</td>\n <td>-0.322215</td>\n <td>0.901773</td>\n </tr>\n

<tr>\n <th>NumHAcceptors</th>\n <td>0.040020</td>\n <td>-

0.050575</td>\n <td>-0.093552</td>\n <td>0.728544</td>\n <td>-

0.249365</td>\n <td>0.617344</td>\n <td>0.737311</td>\n

<td>1.000000</td>\n <td>0.492136</td>\n <td>0.889812</td>\n

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<td>0.395080</td>\n <td>0.719298</td>\n <td>0.438130</td>\n

<td>0.165544</td>\n <td>0.222708</td>\n <td>0.491738</td>\n

<td>0.900391</td>\n <td>0.736286</td>\n <td>-0.296685</td>\n

<td>0.741841</td>\n </tr>\n <tr>\n <th>NumHDonors</th>\n

<td>0.193066</td>\n <td>-0.049584</td>\n <td>-0.050153</td>\n

<td>0.300740</td>\n <td>-0.266122</td>\n <td>0.274044</td>\n

<td>0.339465</td>\n <td>0.492136</td>\n <td>1.000000</td>\n

<td>0.452983</td>\n <td>0.180429</td>\n <td>0.346488</td>\n

<td>0.134581</td>\n <td>0.207908</td>\n <td>0.206509</td>\n

<td>0.239624</td>\n <td>0.630250</td>\n <td>0.301494</td>\n <td>-

0.110805</td>\n <td>0.302379</td>\n </tr>\n <tr>\n

<th>NumHeteroatoms</th>\n <td>-0.040432</td>\n <td>-0.050257</td>\n

<td>-0.091217</td>\n <td>0.778160</td>\n <td>-0.238849</td>\n

<td>0.576984</td>\n <td>0.710718</td>\n <td>0.889812</td>\n

<td>0.452983</td>\n <td>1.000000</td>\n <td>0.330042</td>\n

<td>0.692642</td>\n <td>0.432433</td>\n <td>0.086571</td>\n

<td>0.144714</td>\n <td>0.437176</td>\n <td>0.886101</td>\n

<td>0.740770</td>\n <td>-0.304440</td>\n <td>0.734350</td>\n </tr>\n

<tr>\n <th>NumRotatableBonds</th>\n <td>-0.222040</td>\n

<td>0.036640</td>\n <td>-0.052953</td>\n <td>0.607132</td>\n

<td>0.400844</td>\n <td>0.696115</td>\n <td>0.656378</td>\n

<td>0.395080</td>\n <td>0.180429</td>\n <td>0.330042</td>\n

<td>1.000000</td>\n <td>0.711553</td>\n <td>0.093157</td>\n <td>-

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0.035145</td>\n <td>-0.049750</td>\n <td>0.042274</td>\n

<td>0.310484</td>\n <td>0.650056</td>\n <td>-0.057034</td>\n

1 <td>0.357666</td>\n </tr>\n <tr>\n <th>NumValenceElectrons</th>\n <td>-

0.346369</td>\n <td>-0.000940</td>\n <td>-0.095099</td>\n

<td>0.945888</td>\n <td>0.357257</td>\n <td>0.973741</td>\n

<td>0.992939</td>\n <td>0.719298</td>\n <td>0.346488</td>\n

<td>0.692642</td>\n <td>0.711553</td>\n <td>1.000000</td>\n

<td>0.545148</td>\n <td>0.223450</td>\n <td>0.301787</td>\n

<td>0.627680</td>\n <td>0.623296</td>\n <td>0.973901</td>\n <td>-

0.294061</td>\n <td>0.851719</td>\n </tr>\n <tr>\n

<th>NumAromaticRings</th>\n <td>-0.343257</td>\n <td>-0.025703</td>\n

<td>-0.070711</td>\n <td>0.570508</td>\n <td>0.249597</td>\n

<td>0.613457</td>\n <td>0.623851</td>\n <td>0.438130</td>\n

<td>0.134581</td>\n <td>0.432433</td>\n <td>0.093157</td>\n

<td>0.545148</td>\n <td>1.000000</td>\n <td>-0.129662</td>\n <td>-

0.044564</td>\n <td>0.767743</td>\n <td>0.355337</td>\n

1 <td>0.601068</td>\n <td>-0.280060</td>\n <td>0.824108</td>\n </tr>\n

<tr>\n <th>NumSaturatedRings</th>\n <td>-0.037794</td>\n <td>-

0.013044</td>\n <td>-0.025973</td>\n <td>0.166785</td>\n <td>-

0.008381</td>\n <td>0.179147</td>\n <td>0.203594</td>\n

<td>0.165544</td>\n <td>0.207908</td>\n <td>0.086571</td>\n <td>-

0.035145</td>\n <td>0.223450</td>\n <td>-0.129662</td>\n

<td>1.000000</td>\n <td>0.903483</td>\n <td>0.476236</td>\n

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<td>0.112315</td>\n <td>0.174457</td>\n <td>-0.177271</td>\n

<td>0.099045</td>\n </tr>\n <tr>\n <th>NumAliphaticRings</th>\n <td>-

0.087706</td>\n <td>-0.016747</td>\n <td>-0.033346</td>\n

<td>0.256686</td>\n <td>0.018135</td>\n <td>0.269113</td>\n

<td>0.296704</td>\n <td>0.222708</td>\n <td>0.206509</td>\n

<td>0.144714</td>\n <td>-0.049750</td>\n <td>0.301787</td>\n <td>-

0.044564</td>\n <td>0.903483</td>\n <td>1.000000</td>\n

<td>0.605907</td>\n <td>0.159450</td>\n <td>0.269022</td>\n <td>-

0.243427</td>\n <td>0.228880</td>\n </tr>\n <tr>\n <th>RingCount</th>\n

<td>-0.329599</td>\n <td>-0.031209</td>\n <td>-0.077698</td>\n

<td>0.618948</td>\n <td>0.210392</td>\n <td>0.661120</td>\n

<td>0.687093</td>\n <td>0.491738</td>\n <td>0.239624</td>\n

<td>0.437176</td>\n <td>0.042274</td>\n <td>0.627680</td>\n

<td>0.767743</td>\n <td>0.476236</td>\n <td>0.605907</td>\n

<td>1.000000</td>\n <td>0.385234</td>\n <td>0.651195</td>\n <td>-

0.379153</td>\n <td>0.803061</td>\n </tr>\n <tr>\n <th>TPSA</th>\n

<td>0.111662</td>\n <td>-0.051690</td>\n <td>-0.080972</td>\n

<td>0.653639</td>\n <td>-0.377232</td>\n <td>0.496881</td>\n

<td>0.638169</td>\n <td>0.900391</td>\n <td>0.630250</td>\n

<td>0.886101</td>\n <td>0.310484</td>\n <td>0.623296</td>\n

<td>0.355337</td>\n <td>0.112315</td>\n <td>0.159450</td>\n

<td>0.385234</td>\n <td>1.000000</td>\n <td>0.645370</td>\n <td>-

0.315486</td>\n <td>0.647211</td>\n </tr>\n <tr>\n <th>LabuteASA</th>\n

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<td>-0.349497</td>\n <td>0.004100</td>\n <td>-0.086132</td>\n

<td>0.972633</td>\n <td>0.280342</td>\n <td>0.956373</td>\n

<td>0.983198</td>\n <td>0.736286</td>\n <td>0.301494</td>\n

<td>0.740770</td>\n <td>0.650056</td>\n <td>0.973901</td>\n

<td>0.601068</td>\n <td>0.174457</td>\n <td>0.269022</td>\n

<td>0.651195</td>\n <td>0.645370</td>\n <td>1.000000</td>\n <td>-

0.379832</td>\n <td>0.889010</td>\n </tr>\n <tr>\n <th>BalabanJ</th>\n

<td>0.037329</td>\n <td>-0.058347</td>\n <td>-0.028484</td>\n <td>-

0.350478</td>\n <td>0.199313</td>\n <td>-0.269328</td>\n <td>-

0.322215</td>\n <td>-0.296685</td>\n <td>-0.110805</td>\n <td>-

0.304440</td>\n <td>-0.057034</td>\n <td>-0.294061</td>\n <td>-

0.280060</td>\n <td>-0.177271</td>\n <td>-0.243427</td>\n <td>-

0.379153</td>\n <td>-0.315486</td>\n <td>-0.379832</td>\n

<td>1.000000</td>\n <td>-0.339439</td>\n </tr>\n <tr>\n

<th>BertzCT</th>\n <td>-0.289403</td>\n <td>-0.030728</td>\n <td>-

0.093979</td>\n <td>0.860903</td>\n <td>0.197622</td>\n

<td>0.852327</td>\n <td>0.901773</td>\n <td>0.741841</td>\n

<td>0.302379</td>\n <td>0.734350</td>\n <td>0.357666</td>\n

<td>0.851719</td>\n <td>0.824108</td>\n <td>0.099045</td>\n

<td>0.228880</td>\n <td>0.803061</td>\n <td>0.647211</td>\n

<td>0.889010</td>\n <td>-0.339439</td>\n <td>1.000000</td>\n </tr>\n

3 </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":8},{"cell_type":"code","s

ource":"import seaborn as sns\nimport matplotlib.pyplot as

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plt\nsns.heatmap(corr.corr())","metadata":{"trusted":true,"execution":{"iopub.status.bus

y":"2024-11-24T10:25:26.382620Z","iopub.execute_input":"2024-11-

24T10:25:26.382964Z","iopub.status.idle":"2024-11-

24T10:25:28.285219Z","shell.execute_reply.started":"2024-11-

24T10:25:26.382926Z","shell.execute_reply":"2024-11-

2 24T10:25:28.284085Z"}},"outputs":[{"execution_count":9,"output_type":"execute_result

","data":{"text/plain":"<Axes:

>"},"metadata":{}},{"output_type":"display_data","data":{"text/plain":"<Figure size

640x480 with 2

Axes>","image/png":"iVBORw0KGgoAAAANSUhEUgAAApgAAAIrCAYAAABLb+kSAA

AAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjcuNSwgaHR0cHM6Ly

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23L9/n8ePH2NkZPTSz8iJJJhCCCGEENrKzFAslJ+fH2PGjNE4Z2BgoFj84iAJphBCCC

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Dz+kf//+1KlTBzMzM44fP05wcDDvv/8+np6euLq64uPjw4IFC0hPT+fjjz+mZcuWNGjQI

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69MHChQspwSSkBJRgEkIqhcpcx1IWQreyFKrV4ZgxY9C3b18cPnwY1tbWgh0YEqpr0

bfxtm7dWuaF0cuzJikhlQktkRNCKpzvTyQfP34c3bt3R5UqVSSu/yzFrr9tZblmzRpBWln

q6enhypUraNiwYanivH79utB2nWVF3q5FQpc9EromKSH/NTSDSQipcLS1tSU+HjNmT

DmN5MdwcnKCmpoaGjRoAB8fH/j4+BT6OD5JklAzet8ml0K2YiyKvDOEOjo6vEslFWfg

wIGC1SQl5L+IZjAJIaSc2drayrQFgM++P6Fn9IQs3A7QDCEhPztKMAkh5CckdCFzoQu

3C9m1SEhlUZOUkP8iSjAJIYSUqKK3YhSq7NHRo0eLvO/bmqRfvnzhPUZC/ktoDyYhh

JASCVW4vaxmCIUqe1TYAavCapISQopHM5iEEPITErqQuVCF23/0DGFpCqN/X5PUx

cVFrpqkhPwX0QwmIYT8hIQuZC5U4fYfPUMoT2F0oWuSEvJfRAkmIYT8hIQuZC5U4f

ZvCdW1qDh8yx59W5PU399fkJqkhPwX0RI5IYT8h8hbyFyowu2A9Azh33//XeoZQqHK

HonFYqipqaFnz55QUFAo8nE/S5F/QsoKzWASQsh/iLyFzIUq3F5WM4RCFUYfN27cT9

+WlJAfgWYwCSHkJyR0IXOhCrfTDCEh/w00g0kIIT8hoVsdCtWKUegZQiqMTkjFRDOY

hBBCKi0qjE5IxUQJJiGE/ERoRq/wskdGRkblPSxC/lNoiZwQQn4ihw8fLvK+b2f0+BK6c

HtZ+BFljwghsqEEkxBCfiJlVchc6MLtQqLC6IRUPJRgEkLIT0rIGT2hC7cLhQqjE1Ix0R5

MQgj5yZRFIfOiyFu4XShU9oiQiolmMAkh5Cfyo2f05C3cLhQqjE5IxUQzmIQQ8hMpqxk

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9oQu3E0J+bjSDSQghP5GymtETunA7IeTnRjOYhBBCCCFEUDSDSQghpEhUuJ0QIg

9KMAkhhBSprAq3E0J+brRETgghhBdqxUgIKYm4vAdACCGkcnj58iUmTpwIc3Nz5OT

kICIiAj4+PpRcEkKkUIJJCCGkWGlpaViwYAEaNGiABw8eIDg4GMePH6c+34SQItEeT

EIIIUWiVoyEEHnQHkxCCCFFolaMhBB50AwmIYSQIlErRkKIPGgGkxBCCCGE/L/27Z

AAAAAAQND/154wwgqLK5MPAAArgQkAwEpgAgCwEpgAAKwEJgAAK4EJAMBKYAI

AsAo4/w5GN8K3TAAAAABJRU5ErkJggg=="},"metadata":{}}],"execution_count":9},{"c

2 ell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":n

ull},{"cell_type":"code","source":"y =

data['Solubility']\ny.shape","metadata":{"trusted":true,"execution":{"iopub.status.busy":"

2024-11-24T10:25:28.287217Z","iopub.execute_input":"2024-11-

24T10:25:28.287641Z","iopub.status.idle":"2024-11-

24T10:25:28.293441Z","shell.execute_reply.started":"2024-11-

24T10:25:28.287609Z","shell.execute_reply":"2024-11-

2 24T10:25:28.292550Z"}},"outputs":[{"execution_count":10,"output_type":"execute_resul

t","data":{"text/plain":"(9982,)"},"metadata":{}}],"execution_count":10},{"cell_type":"code

","source":"y.head()","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-

11-24T10:25:28.294447Z","iopub.execute_input":"2024-11-

24T10:25:28.294690Z","iopub.status.idle":"2024-11-

24T10:25:28.306094Z","shell.execute_reply.started":"2024-11-

24T10:25:28.294666Z","shell.execute_reply":"2024-11-

3 24T10:25:28.305197Z"}},"outputs":[{"execution_count":11,"output_type":"execute_resul

t","data":{"text/plain":"0 -3.616127\n1 -3.254767\n2 -2.177078\n3 -3.924409\n4 -

4.662065\nName: Solubility, dtype:

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 Page 92 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 float64"},"metadata":{}}],"execution_count":11},{"cell_type":"code","source":"pip install

rdkit","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T10:28:57.868252Z","iopub.execute_input":"2024-11-

24T10:28:57.868886Z","iopub.status.idle":"2024-11-

24T10:29:08.704807Z","shell.execute_reply.started":"2024-11-

24T10:28:57.868852Z","shell.execute_reply":"2024-11-

24T10:29:08.703677Z"}},"outputs":[{"name":"stdout","text":"Collecting rdkit\n

Downloading rdkit-2024.3.6-cp310-cp310-manylinux_2_28_x86_64.whl.metadata (4.0

14 kB)\nRequirement already satisfied: numpy in /opt/conda/lib/python3.10/site-packages

(from rdkit) (1.26.4)\nRequirement already satisfied: Pillow in

/opt/conda/lib/python3.10/site-packages (from rdkit) (10.3.0)\nDownloading rdkit-

8 2024.3.6-cp310-cp310-manylinux_2_28_x86_64.whl (32.8 MB)\n\u001b[2K

\u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━

8 ━━━━━━━\u001b[0m \u001b[32m32.8/32.8 MB\u001b[0m \u001b[31m55.3

MB/s\u001b[0m eta

\u001b[36m0:00:00\u001b[0m:00:01\u001b[0m00:01\u001b[0m\n\u001b[?25hInstalling

collected packages: rdkit\nSuccessfully installed rdkit-2024.3.6\nNote: you may need

to restart the kernel to use updated

6 packages.\n","output_type":"stream"}],"execution_count":14},{"cell_type":"code","sourc

e":"import pandas as pd\nimport numpy as np\nfrom rdkit import Chem\nfrom

rdkit.Chem import Descriptors\nfrom sklearn.model_selection import

1 train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.preprocessing import OneHotEncoder, PolynomialFeatures\nimport xgboost as

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 Page 93 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

10 xgb\n\n# Load the dataset\ndata = pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n#

Function to extract molecular descriptors from SMILES\ndef

calculate_smiles_descriptors(smiles):\n mol = Chem.MolFromSmiles(smiles)\n if

mol:\n return {\n \"MolWt_SMILES\": Descriptors.MolWt(mol),\n

\"LogP_SMILES\": Descriptors.MolLogP(mol),\n \"TPSA_SMILES\":

Descriptors.TPSA(mol),\n \"NumRotatableBonds_SMILES\":

Descriptors.NumRotatableBonds(mol),\n \"NumAromaticRings_SMILES\":

Descriptors.NumAromaticRings(mol),\n \"NumValenceElectrons_SMILES\":

Descriptors.NumValenceElectrons(mol),\n \"NumHAcceptors_SMILES\":

Descriptors.NumHAcceptors(mol),\n \"NumHDonors_SMILES\":

Descriptors.NumHDonors(mol),\n \"RingCount_SMILES\":

Descriptors.RingCount(mol),\n \"BalabanJ_SMILES\":

Descriptors.BalabanJ(mol)\n }\n return {key: None for key in [\n

\"MolWt_SMILES\", \"LogP_SMILES\", \"TPSA_SMILES\",

\"NumRotatableBonds_SMILES\",\n \"NumAromaticRings_SMILES\",

\"NumValenceElectrons_SMILES\", \"NumHAcceptors_SMILES\",\n

\"NumHDonors_SMILES\", \"RingCount_SMILES\", \"BalabanJ_SMILES\"\n ]}\n\n#

Apply the descriptor function to the SMILES column\ndata = pd.concat([data,

data['SMILES'].apply(lambda x: pd.Series(calculate_smiles_descriptors(x)))],

axis=1)\n\n# Drop non-numeric columns\ndata = data.drop(columns=['ID', 'Name',

'SMILES', 'InChI', 'InChIKey'])\n\n# Encoding categorical variables using

OneHotEncoder\ncategorical_features = ['Group']\none_hot_encoder =

OneHotEncoder()\nencoded_data =

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 Page 94 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

one_hot_encoder.fit_transform(data[categorical_features]).toarray()\nencoded_feature

_names = one_hot_encoder.get_feature_names(categorical_features)\ndata =

pd.concat([data.drop(columns=categorical_features), pd.DataFrame(encoded_data,

columns=encoded_feature_names)], axis=1)\n\n# Creating interaction and polynomial

features\nnumeric_features = ['NumAromaticRings', 'TPSA', 'MolWt',

'LabuteASA']\npolynomial_transformer = PolynomialFeatures(degree=2,

include_bias=False)\ndata_interactions =

polynomial_transformer.fit_transform(data[numeric_features])\n#interaction_feature_n

ames = polynomial_transformer.get_feature_names(numeric_features)\ndata =

10 pd.concat([data.drop(columns=numeric_features), pd.DataFrame(data_interactions,

columns=interaction_feature_names)], axis=1)\n\n# Split the data\nX =

5 data.drop(columns=['Solubility'])\ny = data['Solubility']\nX_train, X_test, y_train, y_test

= train_test_split(X, y, test_size=0.2, random_state=42)\n\n# Initialize and train the

XGBoost model\nxgb_model = xgb.XGBRegressor(n_estimators=500, max_depth=10,

10 learning_rate=0.1, random_state=42)\nxgb_model.fit(X_train, y_train)\n\n# Make

5 predictions\ny_pred = xgb_model.predict(X_test)\n\n# Calculate performance

metrics\nmse = mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\n# Print performance metrics\nprint(f\"XGBoost

Performance:\")\nprint(f\"MSE: {mse:.4f}, R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T10:44:27.145716Z","iopub.execute_input":"2024-11-

24T10:44:27.146127Z","iopub.status.idle":"2024-11-

24T10:44:41.178017Z","shell.execute_reply.started":"2024-11-

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24T10:44:27.146089Z","shell.execute_reply":"2024-11-

24T10:44:41.176926Z"}},"outputs":[{"name":"stderr","text":"[10:44:27] WARNING: not

removing hydrogen atom without neighbors\n[10:44:27] WARNING: not removing

hydrogen atom without neighbors\n[10:44:27] WARNING: not removing hydrogen atom

without neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:28] WARNING: not removing hydrogen atom without

neighbors\n[10:44:29] WARNING: not removing hydrogen atom without

neighbors\n[10:44:29] WARNING: not removing hydrogen atom without

neighbors\n[10:44:29] WARNING: not removing hydrogen atom without

neighbors\n[10:44:29] WARNING: not removing hydrogen atom without

neighbors\n[10:44:29] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

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 Page 96 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:30] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

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neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:31] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:32] WARNING: not removing hydrogen atom without

neighbors\n[10:44:33] WARNING: not removing hydrogen atom without

neighbors\n[10:44:33] WARNING: not removing hydrogen atom without

neighbors\n[10:44:33] WARNING: not removing hydrogen atom without

neighbors\n[10:44:33] WARNING: not removing hydrogen atom without

neighbors\n[10:44:33] WARNING: not removing hydrogen atom without

neighbors\n[10:44:34] WARNING: not removing hydrogen atom without

neighbors\n[10:44:34] WARNING: not removing hydrogen atom without

neighbors\n[10:44:35] WARNING: not removing hydrogen atom without

neighbors\n[10:44:35] WARNING: not removing hydrogen atom without

neighbors\n[10:44:35] WARNING: not removing hydrogen atom without

3 neighbors\n","output_type":"stream"},{"traceback":["\u001b[0;31m----------------------------

-----------------------------------------------\u001b[0m","\u001b[0;31mAttributeError\u001b[0m

Traceback (most recent call last)","Cell \u001b[0;32mIn[16], line

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 Page 98 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

3 45\u001b[0m\n\u001b[1;32m 43\u001b[0m one_hot_encoder

\u001b[38;5;241m=\u001b[39m OneHotEncoder()\n\u001b[1;32m 44\u001b[0m

encoded_data \u001b[38;5;241m=\u001b[39m

one_hot_encoder\u001b[38;5;241m.\u001b[39mfit_transform(data[categorical_feature

3 s])\u001b[38;5;241m.\u001b[39mtoarray()\n\u001b[0;32m---> 45\u001b[0m

encoded_feature_names \u001b[38;5;241m=\u001b[39m

3 \u001b[43mone_hot_encoder\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[

3 43mget_feature_names\u001b[49m(categorical_features)\n\u001b[1;32m

46\u001b[0m data \u001b[38;5;241m=\u001b[39m

pd\u001b[38;5;241m.\u001b[39mconcat([data\u001b[38;5;241m.\u001b[39mdrop(colu

mns\u001b[38;5;241m=\u001b[39mcategorical_features),

pd\u001b[38;5;241m.\u001b[39mDataFrame(encoded_data,

columns\u001b[38;5;241m=\u001b[39mencoded_feature_names)],

3 axis\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m1\u001b[39m)\n\u001b[1;32m

48\u001b[0m \u001b[38;5;66;03m# Creating interaction and polynomial

3 features\u001b[39;00m\n","\u001b[0;31mAttributeError\u001b[0m: 'OneHotEncoder'

object has no attribute

'get_feature_names'"],"ename":"AttributeError","evalue":"'OneHotEncoder' object has

no attribute

6 'get_feature_names'","output_type":"error"}],"execution_count":16},{"cell_type":"code","

source":"print(data.columns)","metadata":{"trusted":true,"execution":{"iopub.status.busy

":"2024-11-23T22:55:52.511524Z","iopub.execute_input":"2024-11-

23T22:55:52.512427Z","iopub.status.idle":"2024-11-

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 Page 99 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

23T22:55:52.521750Z","shell.execute_reply.started":"2024-11-

23T22:55:52.512385Z","shell.execute_reply":"2024-11-

23T22:55:52.520821Z"}},"outputs":[{"name":"stdout","text":"Index(['ID', 'Name', 'InChI',

'InChIKey', 'SMILES', 'Solubility', 'SD',\n 'Ocurrences', 'Group', 'MolWt', 'MolLogP',

'MolMR', 'HeavyAtomCount',\n 'NumHAcceptors', 'NumHDonors',

'NumHeteroatoms', 'NumRotatableBonds',\n 'NumValenceElectrons',

'NumAromaticRings', 'NumSaturatedRings',\n 'NumAliphaticRings', 'RingCount',

'TPSA', 'LabuteASA', 'BalabanJ',\n 'BertzCT'],\n

6 dtype='object')\n","output_type":"stream"}],"execution_count":13},{"cell_type":"code","s

ource":"data.isnull().sum()","metadata":{"trusted":true,"execution":{"iopub.status.busy":"

2024-11-23T22:55:52.522800Z","iopub.execute_input":"2024-11-

23T22:55:52.523065Z","iopub.status.idle":"2024-11-

23T22:55:52.539357Z","shell.execute_reply.started":"2024-11-

23T22:55:52.523040Z","shell.execute_reply":"2024-11-

23T22:55:52.538334Z"}},"outputs":[{"execution_count":14,"output_type":"execute_resul

14 t","data":{"text/plain":"ID 0\nName 0\nInChI

0\nInChIKey 0\nSMILES 0\nSolubility 0\nSD

0\nOcurrences 0\nGroup 0\nMolWt 0\nMolLogP

0\nMolMR 0\nHeavyAtomCount 0\nNumHAcceptors

0\nNumHDonors 0\nNumHeteroatoms 0\nNumRotatableBonds

0\nNumValenceElectrons 0\nNumAromaticRings 0\nNumSaturatedRings

0\nNumAliphaticRings 0\nRingCount 0\nTPSA 0\nLabuteASA

0\nBalabanJ 0\nBertzCT 0\ndtype:

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 Page 100 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

int64"},"metadata":{}}],"execution_count":14},{"cell_type":"code","source":"data['MolWt_

log'] =

np.log1p(data['MolWt'])\ndata['MolWt_log']","metadata":{"trusted":true,"execution":{"iop

ub.status.busy":"2024-11-23T22:55:52.540454Z","iopub.execute_input":"2024-11-

23T22:55:52.540868Z","iopub.status.idle":"2024-11-

23T22:55:52.549144Z","shell.execute_reply.started":"2024-11-

23T22:55:52.540841Z","shell.execute_reply":"2024-11-

3 23T22:55:52.548398Z"}},"outputs":[{"execution_count":15,"output_type":"execute_resul

t","data":{"text/plain":"0 5.975106\n1 5.136874\n2 4.952787\n3

6.629662\n4 6.048613\n ... \n9977 5.581121\n9978 6.099063\n9979

5.018742\n9980 6.121639\n9981 5.734418\nName: MolWt_log, Length: 9982,

2 dtype: float64"},"metadata":{}}],"execution_count":15},{"cell_type":"code","source":"pip

install rdkit","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

23T22:55:52.550209Z","iopub.execute_input":"2024-11-

23T22:55:52.550507Z","iopub.status.idle":"2024-11-

23T22:56:03.660928Z","shell.execute_reply.started":"2024-11-

23T22:55:52.550475Z","shell.execute_reply":"2024-11-

23T22:56:03.659781Z"}},"outputs":[{"name":"stdout","text":"Collecting rdkit\n

Downloading rdkit-2024.3.6-cp310-cp310-manylinux_2_28_x86_64.whl.metadata (4.0

14 kB)\nRequirement already satisfied: numpy in /opt/conda/lib/python3.10/site-packages

(from rdkit) (1.26.4)\nRequirement already satisfied: Pillow in

/opt/conda/lib/python3.10/site-packages (from rdkit) (10.3.0)\nDownloading rdkit-

8 2024.3.6-cp310-cp310-manylinux_2_28_x86_64.whl (32.8 MB)\n\u001b[2K

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 Page 101 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

\u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━

8 ━━━━━━━\u001b[0m \u001b[32m32.8/32.8 MB\u001b[0m \u001b[31m55.5

MB/s\u001b[0m eta

\u001b[36m0:00:00\u001b[0m:00:01\u001b[0m00:01\u001b[0m\n\u001b[?25hInstalling

collected packages: rdkit\nSuccessfully installed rdkit-2024.3.6\nNote: you may need

to restart the kernel to use updated

6 packages.\n","output_type":"stream"}],"execution_count":16},{"cell_type":"code","sourc

e":"import pandas as pd\nimport numpy as np\nfrom rdkit import Chem,

RDLogger\nfrom rdkit.Chem import Descriptors\nfrom sklearn.model_selection import

7 train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.preprocessing import StandardScaler, OneHotEncoder,

PolynomialFeatures\nfrom sklearn.decomposition import PCA\nfrom sklearn.ensemble

import RandomForestRegressor, GradientBoostingRegressor\nfrom sklearn.svm

import SVR\nfrom sklearn.feature_selection import RFE\nimport xgboost as xgb\nfrom

sklearn.pipeline import Pipeline\n\n# Suppress RDKit

warnings\nRDLogger.DisableLog('rdApp.*')\n\n# Load the dataset\ndata =

pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n# Function to extract molecular

descriptors from SMILES\ndef calculate_smiles_descriptors(smiles):\n mol =

Chem.MolFromSmiles(smiles)\n if mol:\n return {\n \"MolWt_SMILES\":

Descriptors.MolWt(mol),\n \"LogP_SMILES\": Descriptors.MolLogP(mol),\n

\"TPSA_SMILES\": Descriptors.TPSA(mol),\n \"NumRotatableBonds_SMILES\":

Descriptors.NumRotatableBonds(mol),\n \"NumAromaticRings_SMILES\":

Descriptors.NumAromaticRings(mol),\n \"NumValenceElectrons_SMILES\":

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 Page 102 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Descriptors.NumValenceElectrons(mol),\n \"NumHAcceptors_SMILES\":

Descriptors.NumHAcceptors(mol),\n \"NumHDonors_SMILES\":

Descriptors.NumHDonors(mol),\n \"RingCount_SMILES\":

Descriptors.RingCount(mol),\n \"BalabanJ_SMILES\":

Descriptors.BalabanJ(mol)\n }\n else:\n return {key: None for key in [\n

\"MolWt_SMILES\", \"LogP_SMILES\", \"TPSA_SMILES\",

\"NumRotatableBonds_SMILES\",\n \"NumAromaticRings_SMILES\",

\"NumValenceElectrons_SMILES\", \"NumHAcceptors_SMILES\",\n

\"NumHDonors_SMILES\", \"RingCount_SMILES\", \"BalabanJ_SMILES\"\n ]}\n\n#

Apply the descriptor function to the SMILES column\nsmiles_descriptors =

data['SMILES'].apply(lambda x: pd.Series(calculate_smiles_descriptors(x)))\ndata =

pd.concat([data, smiles_descriptors], axis=1)\n\n# Drop non-numeric

columns\nnon_numeric_columns = ['ID', 'Name', 'SMILES', 'InChI', 'InChIKey']\ndata =

data.drop(columns=non_numeric_columns)\n\n# Encoding categorical variables using

OneHotEncoder\ncategorical_features = ['Group']\none_hot_encoder =

OneHotEncoder()\nencoded_features =

one_hot_encoder.fit_transform(data[categorical_features]).toarray()\nencoded_feature

_names = one_hot_encoder.get_feature_names_out(categorical_features)\ndata =

data.drop(columns=categorical_features)\ndata = pd.concat([data,

pd.DataFrame(encoded_features, columns=encoded_feature_names)], axis=1)\n\n#

Creating interaction and polynomial features\npolynomial_transformer =

PolynomialFeatures(degree=2, include_bias=False)\nnumeric_features =

['NumAromaticRings', 'TPSA', 'MolWt', 'LabuteASA']\ndata_interactions =

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 Page 103 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

polynomial_transformer.fit_transform(data[numeric_features])\ninteraction_feature_na

mes = polynomial_transformer.get_feature_names_out(numeric_features)\ndata =

data.drop(columns=numeric_features)\ndata = pd.concat([data,

10 pd.DataFrame(data_interactions, columns=interaction_feature_names)],

23 axis=1)\n\n\n\n# Split the data\nX = data.drop(columns=['Solubility'])\ny =

5 data['Solubility']\nX_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2,

random_state=42)\n\n# Select the model for RFE\nmodel =

18 RandomForestRegressor()\nrfe = RFE(estimator=model, n_features_to_select=10) #

9 Adjust the number of features here\n\n# Fit RFE\nrfe.fit(X_train, y_train)\n\n#

18 Transform data based on RFE\nX_train_rfe = rfe.transform(X_train)\nX_test_rfe =

rfe.transform(X_test)\n\n# Re-train on the reduced set of

5 features\nmodel.fit(X_train_rfe, y_train)\ny_pred = model.predict(X_test_rfe)\nmse =

mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"Performance with RFE-selected features:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

23T23:13:58.476193Z","iopub.execute_input":"2024-11-

23T23:13:58.476851Z","iopub.status.idle":"2024-11-

23T23:21:31.104331Z","shell.execute_reply.started":"2024-11-

23T23:13:58.476816Z","shell.execute_reply":"2024-11-

23T23:21:31.103367Z"}},"outputs":[{"name":"stdout","text":"Performance with RFE-

selected features:\nMSE: 1.2663\nR²:

2 0.7666\n","output_type":"stream"}],"execution_count":20},{"cell_type":"code","source":"

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 Page 104 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

# Define the models\nmodels = {\n 'Random Forest':

17 RandomForestRegressor(max_depth=10, min_samples_leaf=2,

min_samples_split=10, n_estimators=500, random_state=42),\n 'XGBoost':

15
11 xgb.XGBRegressor(n_estimators=500, random_state=42),\n 'SVR': SVR(kernel='rbf',

C=1.0, epsilon=0.1),\n 'Gradient Boosting':

7 GradientBoostingRegressor(n_estimators=500, random_state=42)\n}\n\n# Evaluate

each model individually and collect performance metrics\nmodel_performance = {}\nfor

5 name, model in models.items():\n model.fit(X_train, y_train)\n y_pred =

model.predict(X_test)\n mse = mean_squared_error(y_test, y_pred)\n r2 =

8 r2_score(y_test, y_pred)\n model_performance[name] = (mse, r2)\n print(f\"{name}

Performance: MSE = {mse:.4f}, R² = {r2:.4f}\")\n\n# Voting Regressor for ensemble of

different models\nvoting_regressor = VotingRegressor(estimators=[(name, model) for

6 name, model in models.items()])\n\n# Train the ensemble

model\nvoting_regressor.fit(X_train, y_train)\n\n# Predict and evaluate the ensemble

4 model\ny_pred = voting_regressor.predict(X_test)\nmse = mean_squared_error(y_test,

y_pred)\nr2 = r2_score(y_test, y_pred)\n\nprint(f\"\\nEnsemble Voting Regressor

Performance: MSE = {mse:.4f}, R² = {r2:.4f}\")\n\n# Optionally, display individual and

ensemble performances for comparison\nfor name, (mse, r2) in

model_performance.items():\n print(f\"{name} - MSE: {mse:.4f}, R²:

{r2:.4f}\")\n\nprint(f\"Voting Ensemble - MSE: {mse:.4f}, R²:

{r2:.4f}\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

23T23:22:16.493027Z","iopub.execute_input":"2024-11-

23T23:22:16.494077Z","iopub.status.idle":"2024-11-

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 Page 105 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

23T23:24:56.709623Z","shell.execute_reply.started":"2024-11-

23T23:22:16.494035Z","shell.execute_reply":"2024-11-

23T23:24:56.708608Z"}},"outputs":[{"name":"stdout","text":"Random Forest

Performance: MSE = 1.2871, R² = 0.7627\nXGBoost Performance: MSE = 1.2749, R²

= 0.7650\nSVR Performance: MSE = 2.7686, R² = 0.4896\nGradient Boosting

Performance: MSE = 1.3036, R² = 0.7597\n\nEnsemble Voting Regressor

Performance: MSE = 1.2761, R² = 0.7648\nRandom Forest - MSE: 1.2871, R²:

0.7627\nXGBoost - MSE: 1.2749, R²: 0.7650\nSVR - MSE: 2.7686, R²:

0.4896\nGradient Boosting - MSE: 1.3036, R²: 0.7597\nVoting Ensemble - MSE:

1.3036, R²:

2 0.7597\n","output_type":"stream"}],"execution_count":21},{"cell_type":"code","source":"

9 ","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","sou

rce":"from sklearn.ensemble import BaggingRegressor,

GradientBoostingRegressor\nfrom sklearn.tree import DecisionTreeRegressor\nimport

11 xgboost as xgb\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.model_selection import train_test_split\nimport pandas as pd\nimport numpy

as np\n\n\n# Initialize the bagging regressor with a decision tree base

estimator\nbagging_regressor =

BaggingRegressor(base_estimator=DecisionTreeRegressor(), n_estimators=100,

12 random_state=42)\nbagging_regressor.fit(X_train, y_train)\ny_pred_bagging =

bagging_regressor.predict(X_test)\nmse_bagging = mean_squared_error(y_test,

5 y_pred_bagging)\nr2_bagging = r2_score(y_test, y_pred_bagging)\n\n# Initialize and

train Gradient Boosting and XGBoost regressors\nboosting_regressor =

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 Page 106 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

GradientBoostingRegressor(n_estimators=100,

12 random_state=42)\nboosting_regressor.fit(X_train, y_train)\ny_pred_boosting =

boosting_regressor.predict(X_test)\nmse_boosting = mean_squared_error(y_test,

24 y_pred_boosting)\nr2_boosting = r2_score(y_test,

9 y_pred_boosting)\n\nxgboost_regressor = xgb.XGBRegressor(n_estimators=100,

random_state=42)\nxgboost_regressor.fit(X_train, y_train)\ny_pred_xgboost =

4 xgboost_regressor.predict(X_test)\nmse_xgboost = mean_squared_error(y_test,

y_pred_xgboost)\nr2_xgboost = r2_score(y_test, y_pred_xgboost)\n\n# Print

performance metrics\nprint(f\"Bagging Regressor Performance: MSE =

{mse_bagging:.4f}, R² = {r2_bagging:.4f}\")\nprint(f\"Gradient Boosting Performance:

MSE = {mse_boosting:.4f}, R² = {r2_boosting:.4f}\")\nprint(f\"XGBoost Performance:

MSE = {mse_xgboost:.4f}, R² =

{r2_xgboost:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-

11-23T23:31:22.607918Z","iopub.execute_input":"2024-11-

23T23:31:22.608282Z","iopub.status.idle":"2024-11-

23T23:31:43.880301Z","shell.execute_reply.started":"2024-11-

23T23:31:22.608248Z","shell.execute_reply":"2024-11-

2 23T23:31:43.878071Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging Regressor

Performance: MSE = 1.1879, R² = 0.7810\nGradient Boosting Performance: MSE =

1.3573, R² = 0.7498\nXGBoost Performance: MSE = 1.2340, R² =

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 Page 107 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

9 0.7725\n","output_type":"stream"}],"execution_count":27},{"cell_type":"code","source":"f

rom sklearn.svm import SVR\nfrom sklearn.linear_model import Ridge # Make sure to

import Ridge\nimport xgboost as xgb# Ensemble models\nensembles = {\n 'Random

7 Forest': RandomForestRegressor(n_estimators=100, random_state=42),\n 'Gradient

Boosting': GradientBoostingRegressor(n_estimators=100, random_state=42),\n

10 'XGBoost': xgb.XGBRegressor(n_estimators=100, random_state=42),\n 'Bagging

11 (SVR)': BaggingRegressor(base_estimator=SVR(), n_estimators=10,

random_state=42),\n 'Bagging (Ridge)': BaggingRegressor(base_estimator=Ridge(),

7 n_estimators=10, random_state=42)\n}\n\n# Train and evaluate each

5 ensemble\nmodel_performance = {}\nfor name, model in ensembles.items():\n

model.fit(X_train, y_train)\n y_pred = model.predict(X_test)\n mse =

mean_squared_error(y_test, y_pred)\n r2 = r2_score(y_test, y_pred)\n

8 model_performance[name] = (mse, r2)\n print(f\"{name} - MSE: {mse:.4f}, R²:

{r2:.4f}\")\n\n# Identify top 3 models based on R²\ntop_models =

7 sorted(model_performance.items(), key=lambda x: x[1][1],

reverse=True)[:3]\nprint(\"Top 3 performing models:\")\nfor name, (mse, r2) in

top_models:\n print(f\"{name} - MSE: {mse:.4f}, R²: {r2:.4f}\")\n\n# Combine all

models in a Voting Regressor\nvoting_regressor =

5 VotingRegressor(estimators=[(name, model) for name, model in

ensembles.items()])\nvoting_regressor.fit(X_train, y_train)\ny_pred =

voting_regressor.predict(X_test)\nmse = mean_squared_error(y_test, y_pred)\nr2 =

r2_score(y_test, y_pred)\n\nprint(f\"\\nComposite Ensemble (All Models) - MSE:

{mse:.4f}, R²:

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 Page 108 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

{r2:.4f}\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

23T23:38:35.560645Z","iopub.execute_input":"2024-11-

23T23:38:35.561051Z","iopub.status.idle":"2024-11-

23T23:40:13.988347Z","shell.execute_reply.started":"2024-11-

23T23:38:35.561020Z","shell.execute_reply":"2024-11-

23T23:40:13.986430Z"}},"outputs":[{"name":"stdout","text":"Random Forest - MSE:

1.1877, R²: 0.7810\nGradient Boosting - MSE: 1.3573, R²: 0.7498\nXGBoost - MSE:

1.2340, R²:

3 0.7725\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (SVR) -

MSE: 2.7650, R²: 0.4903\nBagging (Ridge) - MSE: 2.2313, R²: 0.5887\nTop 3

performing models:\nRandom Forest - MSE: 1.1877, R²: 0.7810\nXGBoost - MSE:

1.2340, R²: 0.7725\nGradient Boosting - MSE: 1.3573, R²:

3 0.7498\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/linear_model/_ridge.py:216: LinAlgWarning: Ill-conditioned matrix

(rcond=1.10067e-16): result may not be accurate.\n return linalg.solve(A, Xy,

2 assume_a=\"pos\", overwrite_a=True).T\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

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 Page 109 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/linear_model/_ridge.py:216: LinAlgWarning: Ill-conditioned matrix

(rcond=1.10067e-16): result may not be accurate.\n return linalg.solve(A, Xy,

assume_a=\"pos\",

overwrite_a=True).T\n","output_type":"stream"},{"name":"stdout","text":"\nComposite

Ensemble (All Models) - MSE: 1.3410, R²:

3 0.7528\n","output_type":"stream"}],"execution_count":29},{"cell_type":"code","source":"f

rom sklearn.ensemble import VotingRegressor\n\n# Assuming the code block above

has been executed and 'top_models' has the names of the top 3 models\n\n# Extract

model names from the sorted top_models list\ntop_model_names = [model[0] for

model in top_models]\n\n# Filter the original ensembles dictionary to include only the

top 3 models\ntop_ensemble_models = {name: ensembles[name] for name in

top_model_names}\n\n# Create a Voting Regressor with only the top 3

models\ntop_voting_regressor = VotingRegressor(estimators=[(name, model) for

name, model in top_ensemble_models.items()])\n\n# Train the top model

9 ensemble\ntop_voting_regressor.fit(X_train, y_train)\n\n# Predict and evaluate the top

4 model ensemble\ny_pred_top = top_voting_regressor.predict(X_test)\nmse_top =

mean_squared_error(y_test, y_pred_top)\nr2_top = r2_score(y_test,

y_pred_top)\n\nprint(f\"Top 3 Model Ensemble Performance: MSE = {mse_top:.4f}, R²

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 Page 110 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

= {r2_top:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

23T23:44:42.028877Z","iopub.execute_input":"2024-11-

23T23:44:42.029598Z","iopub.status.idle":"2024-11-

23T23:45:03.084319Z","shell.execute_reply.started":"2024-11-

23T23:44:42.029565Z","shell.execute_reply":"2024-11-

23T23:45:03.082233Z"}},"outputs":[{"name":"stdout","text":"Top 3 Model Ensemble

Performance: MSE = 1.1681, R² =

6 0.7847\n","output_type":"stream"}],"execution_count":30},{"cell_type":"code","source":"i

mport pandas as pd\nimport numpy as np\nfrom rdkit import Chem, RDLogger\nfrom

rdkit.Chem import Descriptors\nfrom sklearn.model_selection import

7 train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.preprocessing import StandardScaler, OneHotEncoder,

PolynomialFeatures\nfrom sklearn.decomposition import PCA\nfrom sklearn.ensemble

import RandomForestRegressor, GradientBoostingRegressor\nfrom sklearn.svm

import SVR\nfrom sklearn.feature_selection import RFE\nimport xgboost as xgb\nfrom

sklearn.pipeline import Pipeline\n\n# Suppress RDKit

warnings\nRDLogger.DisableLog('rdApp.*')\n\n# Load the dataset\ndata =

pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n# Define a function to extract molecular

descriptors from SMILES\ndef calculate_smiles_descriptors(smiles):\n mol =

Chem.MolFromSmiles(smiles)\n if mol:\n return {\n \"MolWt_SMILES\":

Descriptors.MolWt(mol),\n \"LogP_SMILES\": Descriptors.MolLogP(mol),\n

\"TPSA_SMILES\": Descriptors.TPSA(mol),\n \"NumRotatableBonds_SMILES\":

Descriptors.NumRotatableBonds(mol),\n \"NumAromaticRings_SMILES\":

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 Page 111 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Descriptors.NumAromaticRings(mol),\n \"NumValenceElectrons_SMILES\":

Descriptors.NumValenceElectrons(mol),\n \"NumHAcceptors_SMILES\":

Descriptors.NumHAcceptors(mol),\n \"NumHDonors_SMILES\":

Descriptors.NumHDonors(mol),\n \"RingCount_SMILES\":

Descriptors.RingCount(mol),\n \"BalabanJ_SMILES\":

Descriptors.BalabanJ(mol)\n }\n else:\n return {key: None for key in [\n

\"MolWt_SMILES\", \"LogP_SMILES\", \"TPSA_SMILES\",

\"NumRotatableBonds_SMILES\",\n \"NumAromaticRings_SMILES\",

\"NumValenceElectrons_SMILES\", \"NumHAcceptors_SMILES\",\n

\"NumHDonors_SMILES\", \"RingCount_SMILES\", \"BalabanJ_SMILES\"\n ]}\n\n#

Extract descriptors and concatenate with the main DataFrame\nsmiles_descriptors =

data['SMILES'].apply(lambda x: pd.Series(calculate_smiles_descriptors(x)))\ndata =

pd.concat([data, smiles_descriptors], axis=1)\n\n# Drop non-numeric and identifier

columns\nnon_numeric_columns = ['ID', 'Name', 'SMILES', 'InChI', 'InChIKey']\ndata =

data.drop(columns=non_numeric_columns)\n\n# Encode categorical

variables\ncategorical_features = ['Group']\none_hot_encoder =

OneHotEncoder()\nencoded_features =

one_hot_encoder.fit_transform(data[categorical_features]).toarray()\nencoded_feature

_names = one_hot_encoder.get_feature_names_out(categorical_features)\ndata =

data.drop(columns=categorical_features)\ndata = pd.concat([data,

pd.DataFrame(encoded_features, columns=encoded_feature_names)], axis=1)\n\n#

Create interaction and polynomial features\npolynomial_transformer =

PolynomialFeatures(degree=2, include_bias=False)\nnumeric_features =

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 Page 112 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

['NumAromaticRings', 'TPSA', 'MolWt', 'LabuteASA']\ndata_interactions =

polynomial_transformer.fit_transform(data[numeric_features])\ninteraction_feature_na

mes = polynomial_transformer.get_feature_names_out(numeric_features)\ndata =

data.drop(columns=numeric_features)\ndata = pd.concat([data,

pd.DataFrame(data_interactions, columns=interaction_feature_names)], axis=1)\n\n#

Calculate correlations and select features based on a threshold\ncorrelation_matrix =

data.corr()\ncorrelation_with_target =

correlation_matrix['Solubility'].abs().sort_values(ascending=False)\nselected_features

= correlation_with_target[correlation_with_target > 0.1].index.tolist() # Selecting

6 features with correlation above 0.1\n\n# Split the data into training and testing sets\nX

5 = data[selected_features].drop('Solubility', axis=1)\ny = data['Solubility']\nX_train,

X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=42)\n\n#

Use RFE for further feature selection\nmodel = RandomForestRegressor()\nrfe =

18 RFE(estimator=model, n_features_to_select=10) # Adjust the number of features

9 based on prior analysis\nrfe.fit(X_train, y_train)\n\n# Transform data based on

18 RFE\nX_train_rfe = rfe.transform(X_train)\nX_test_rfe = rfe.transform(X_test)\n\n# Re-

5 train using the selected features\nmodel.fit(X_train_rfe, y_train)\ny_pred =

model.predict(X_test_rfe)\nmse = mean_squared_error(y_test, y_pred)\nr2 =

r2_score(y_test, y_pred)\n\nprint(f\"Performance with RFE-selected

features:\")\nprint(f\"MSE: {mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T00:11:15.250784Z","iopub.execute_input":"2024-11-

24T00:11:15.251620Z","iopub.status.idle":"2024-11-

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24T00:14:01.682899Z","shell.execute_reply.started":"2024-11-

24T00:11:15.251586Z","shell.execute_reply":"2024-11-

24T00:14:01.681988Z"}},"outputs":[{"name":"stdout","text":"Performance with RFE-

selected features:\nMSE: 1.3755\nR²:

2 0.7464\n","output_type":"stream"}],"execution_count":31},{"cell_type":"code","source":"f

rom sklearn.ensemble import VotingRegressor\n\n# Assuming the code block above

has been executed and 'top_models' has the names of the top 3 models\n\n# Extract

model names from the sorted top_models list\ntop_model_names = [model[0] for

model in top_models]\n\n# Filter the original ensembles dictionary to include only the

top 3 models\ntop_ensemble_models = {name: ensembles[name] for name in

top_model_names}\n\n# Create a Voting Regressor with only the top 3

models\ntop_voting_regressor = VotingRegressor(estimators=[(name, model) for

name, model in top_ensemble_models.items()])\n\n# Train the top model

9 ensemble\ntop_voting_regressor.fit(X_train, y_train)\n\n# Predict and evaluate the top

4 model ensemble\ny_pred_top = top_voting_regressor.predict(X_test)\nmse_top =

mean_squared_error(y_test, y_pred_top)\nr2_top = r2_score(y_test,

y_pred_top)\n\nprint(f\"Top 3 Model Ensemble Performance: MSE = {mse_top:.4f}, R²

= {r2_top:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

24T00:14:01.684993Z","iopub.execute_input":"2024-11-

24T00:14:01.685675Z","iopub.status.idle":"2024-11-

24T00:14:15.941487Z","shell.execute_reply.started":"2024-11-

24T00:14:01.685630Z","shell.execute_reply":"2024-11-

24T00:14:15.940713Z"}},"outputs":[{"name":"stdout","text":"Top 3 Model Ensemble

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Performance: MSE = 1.2960, R² =

6 0.7611\n","output_type":"stream"}],"execution_count":32},{"cell_type":"code","source":"

","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","sou

2 rce":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code

","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":

"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_

2 type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{

"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":

null},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_c

6 ount":null},{"cell_type":"code","source":"import pandas as pd\nimport numpy as

np\nfrom sklearn.model_selection import train_test_split\nfrom sklearn.metrics import

1 mean_squared_error, r2_score\nfrom sklearn.linear_model import

LinearRegression\nfrom sklearn.ensemble import RandomForestRegressor,

GradientBoostingRegressor, StackingRegressor, AdaBoostRegressor\nfrom

9 sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

xgboost as xgb\nfrom rdkit import Chem\nfrom rdkit.Chem import Descriptors\n\n#

10 Load the data\ndata = pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n# Display the

first few rows to understand the data structure\nprint(data.head(10))\n\n# Function to

extract molecular descriptors from SMILES\ndef

calculate_smiles_descriptors(smiles):\n mol = Chem.MolFromSmiles(smiles)\n if

mol is not None:\n descriptors = {\n \"MolWt_SMILES\":

Descriptors.MolWt(mol),\n \"LogP_SMILES\": Descriptors.MolLogP(mol),\n

\"TPSA_SMILES\": Descriptors.TPSA(mol),\n \"NumRotatableBonds_SMILES\":

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 Page 115 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Descriptors.NumRotatableBonds(mol),\n \"NumAromaticRings_SMILES\":

Descriptors.NumAromaticRings(mol),\n \"NumValenceElectrons_SMILES\":

Descriptors.NumValenceElectrons(mol),\n \"NumHAcceptors_SMILES\":

Descriptors.NumHAcceptors(mol),\n \"NumHDonors_SMILES\":

Descriptors.NumHDonors(mol),\n \"RingCount_SMILES\":

Descriptors.RingCount(mol),\n \"BalabanJ_SMILES\":

Descriptors.BalabanJ(mol)\n }\n return descriptors\n else:\n return

{}\n\n# Apply the descriptor function to the SMILES column\nsmiles_descriptors =

data['SMILES'].apply(calculate_smiles_descriptors)\n\n# Convert the descriptors into

separate columns\nsmiles_descriptors_df =

pd.json_normalize(smiles_descriptors)\n\n# Combine the original dataset with the

newly calculated descriptors\ndata_combined = pd.concat([data,

smiles_descriptors_df], axis=1)\n\n# Define features and target

variable\ndescriptor_columns = [\n 'MolWt', 'MolLogP', 'MolMR', 'HeavyAtomCount',

'NumHAcceptors', 'NumHDonors', 'NumHeteroatoms', \n 'NumRotatableBonds',

'NumValenceElectrons', 'NumAromaticRings', 'NumSaturatedRings', \n

'NumAliphaticRings', 'RingCount', 'TPSA', 'LabuteASA', 'BalabanJ', 'BertzCT',\n

'MolWt_SMILES', 'LogP_SMILES', 'TPSA_SMILES', 'NumRotatableBonds_SMILES',

'NumAromaticRings_SMILES',\n 'NumValenceElectrons_SMILES',

'NumHAcceptors_SMILES', 'NumHDonors_SMILES', 'RingCount_SMILES',

'BalabanJ_SMILES'\n]\n\nX = data_combined[descriptor_columns]\ny =

data_combined['Solubility']\n# Ensure that we are working with a copy to avoid the

SettingWithCopyWarning\nX = X.copy() # Make a copy to avoid

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SettingWithCopyWarning\nX.fillna(X.mean(), inplace=True)\n\n# Handle missing

6 values if any (although your data seems to have no nulls)\n\n# Split into training and

test sets\nX_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2,

random_state=42)\n\n# Define base models including a boosted

RandomForest\nlinear_regressor = LinearRegression()\nrandom_forest =

17 RandomForestRegressor(n_estimators=300, random_state=42)\nboosted_rf =

10 AdaBoostRegressor(base_estimator=RandomForestRegressor(n_estimators=100),

n_estimators=300, random_state=42)\ndecision_tree =

DecisionTreeRegressor(random_state=42)\nxgboost_model =

11 xgb.XGBRegressor(n_estimators=300, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=300, random_state=42)\n\n# Combine base

models in a Stacking Regressor\nbase_models = [\n ('rf', random_forest),\n

('boosted_rf', boosted_rf),\n ('dt', decision_tree),\n ('xgb', xgboost_model),\n ('gb',

gradient_boosting),\n]\n\nmeta_model =

10 GradientBoostingRegressor(n_estimators=100, random_state=42) # Meta-

10 model\nstacking_regressor = StackingRegressor(estimators=base_models,

final_estimator=meta_model)\n\n# Train the stacking

9 regressor\nstacking_regressor.fit(X_train, y_train)\n\n# Evaluate the stacking

4 regressor\ny_pred = stacking_regressor.predict(X_test)\nmse =

mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"\\nStacking Regressor Performance:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

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21T09:19:11.659289Z","iopub.execute_input":"2024-11-

21T09:19:11.659993Z"}},"outputs":[{"name":"stdout","text":" ID

Name \\\n0 A-3 N,N,N-trimethyloctadecan-1-aminium bromide \n1 A-4

Benzo[cd]indol-2(1H)-one \n2 A-5 4-chlorobenzaldehyde \n3

A-8 zinc bis[2-hydroxy-3,5-bis(1-phenylethyl)benzo... \n4 A-9 4-({4-[bis(oxiran-2-

ylmethyl)amino]phenyl}meth... \n5 A-10 vinyltoluene \n6 A-

11 3-(3-ethylcyclopentyl)propanoic acid \n7 A-12 11,16,17,21-

tetrahydroxypregna-1,4-diene-3,20-... \n8 A-14 bis(4-

fluorophenyl)methanone \n9 A-15 1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate ...

\n\n InChI \\\n0 InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-

10-11-12-13-... \n1 InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-1... \n2

InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H \n3 InChI=1S/2C23H22O3.Zn/c2*1-

15(17-9-5-3-6-10-17... \n4 InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)...

\n5 InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 \n6

InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)1... \n7 InChI=1S/C21H28O6/c1-

19-6-5-12(23)7-11(19)3-4-... \n8 InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-

11)13(16)10... \n9 InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-1... \n\n

InChIKey \\\n0 SZEMGTQCPRNXEG-UHFFFAOYSA-M \n1 GPYLCFQEKPUWLD-

UHFFFAOYSA-N \n2 AVPYQKSLYISFPO-UHFFFAOYSA-N \n3

XTUPUYCJWKHGSW-UHFFFAOYSA-L \n4 FAUAZXVRLVIARB-UHFFFAOYSA-N

\n5 JZHGRUMIRATHIU-UHFFFAOYSA-N \n6 WVRFSLWCFASCIS-

UHFFFAOYSA-N \n7 SEKYBDYVXDAYPY-UHFFFAOYSA-N \n8

LSQARZALBDFYQZ-UHFFFAOYSA-N \n9 BYQDGAVOOHIJQS-UHFFFAOYSA-N

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 Page 118 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

\n\n SMILES Solubility SD \\\n0 [Br-

].CCCCCCCCCCCCCCCCCC[N+](C)(C)C -3.616127 0.000000 \n1

O=C1Nc2cccc3cccc1c23 -3.254767 0.000000 \n2

Clc1ccc(C=O)cc1 -2.177078 0.000000 \n3

[Zn++].CC(c1ccccc1)c2cc(C(C)c3ccccc3)c(O)c(c2)... -3.924409 0.000000 \n4

C1OC1CN(CC2CO2)c3ccc(Cc4ccc(cc4)N(CC5CO5)CC6CO... -4.662065 0.000000

\n5 Cc1cccc(C=C)c1 -3.123150 0.000000 \n6

CCC1CCC(CCC(O)=O)C1 -3.286116 0.000000 \n7

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(... -2.664549 0.000000

\n8 Fc1ccc(cc1)C(=O)c2ccc(F)cc2 -4.396652 0.431513 \n9

O=C(OCCCOCCCOC(=O)c1ccccc1)c2ccccc2 -4.595503 0.118551 \n\n

Ocurrences Group MolWt ... NumRotatableBonds NumValenceElectrons \\\n0

1 G1 392.510 ... 17.0 142.0 \n1 1 G1 169.183 ...

0.0 62.0 \n2 1 G1 140.569 ... 1.0 46.0 \n3

1 G1 756.226 ... 10.0 264.0 \n4 1 G1 422.525 ...

12.0 164.0 \n5 1 G1 118.179 ... 1.0 46.0 \n6

1 G1 170.252 ... 4.0 70.0 \n7 1 G1 376.449 ...

2.0 148.0 \n8 2 G3 218.202 ... 2.0 80.0 \n9

2 G3 342.391 ... 10.0 132.0 \n\n NumAromaticRings

NumSaturatedRings NumAliphaticRings RingCount TPSA \\\n0 0.0

0.0 0.0 0.0 0.00 \n1 2.0 0.0 1.0 3.0

29.10 \n2 1.0 0.0 0.0 1.0 17.07 \n3 6.0

0.0 0.0 6.0 120.72 \n4 2.0 4.0 4.0 6.0

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56.60 \n5 1.0 0.0 0.0 1.0 0.00 \n6 0.0

1.0 1.0 1.0 37.30 \n7 0.0 3.0 4.0 4.0

115.06 \n8 2.0 0.0 0.0 2.0 17.07 \n9 2.0

0.0 0.0 2.0 61.83 \n\n LabuteASA BalabanJ BertzCT \n0

158.520601 0.000000e+00 210.377334 \n1 75.183563 2.582996e+00

511.229248 \n2 58.261134 3.009782e+00 202.661065 \n3 323.755434

2.322963e-07 1964.648666 \n4 183.183268 1.084427e+00 769.899934 \n5

55.836626 3.070761e+00 211.033225 \n6 73.973655 2.145839e+00 153.917569

\n7 158.135542 1.776978e+00 755.770792 \n8 91.346032 2.315628e+00

452.960733 \n9 147.071714 1.447050e+00 582.150793 \n\n[10 rows x 26

columns]\n","output_type":"stream"},{"name":"stderr","text":"[09:19:12] WARNING: not

removing hydrogen atom without neighbors\n[09:19:12] WARNING: not removing

hydrogen atom without neighbors\n[09:19:12] WARNING: not removing hydrogen atom

without neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:12] WARNING: not removing hydrogen atom without

neighbors\n[09:19:13] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

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neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:14] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

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neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:15] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:16] WARNING: not removing hydrogen atom without

neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

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neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

neighbors\n[09:19:17] WARNING: not removing hydrogen atom without

neighbors\n[09:19:18] WARNING: not removing hydrogen atom without

neighbors\n[09:19:18] WARNING: not removing hydrogen atom without

neighbors\n[09:19:19] WARNING: not removing hydrogen atom without

neighbors\n[09:19:19] WARNING: not removing hydrogen atom without

2 neighbors\n/opt/conda/lib/python3.10/site-packages/sklearn/ensemble/_base.py:166:

FutureWarning: `base_estimator` was renamed to `estimator` in version 1.2 and will be

2 removed in 1.4.\n warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

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 Page 123 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 warnings.warn(\n","output_type":"stream"}],"execution_count":null},{"cell_type":"markd

own","source":"PCA IS FEATURE ENGINEERRING Stacking Regressor ENSAMBLE

LEARNING Performanc

6 ","metadata":{}},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"e

9 xecution_count":null},{"cell_type":"code","source":"from sklearn.decomposition import

PCA\nfrom sklearn.pipeline import Pipeline\nfrom sklearn.preprocessing import

StandardScaler\n\n# Standardizing the data (important for PCA)\nscaler =

StandardScaler()\nX_scaled = scaler.fit_transform(X)\n\n# Applying PCA\npca =

PCA(n_components=0.95) # keep 95% of variance\nX_pca =

6 pca.fit_transform(X_scaled)\n\n# Splitting the dataset into the Training set and Test

set\nX_train_pca, X_test_pca, y_train, y_test = train_test_split(X_pca, y, test_size=0.2,

random_state=42)\n\n# Re-train your stacking regressor using PCA-transformed

17 data\nstacking_regressor.fit(X_train_pca, y_train)\ny_pred_pca =

1 stacking_regressor.predict(X_test_pca)\nmse_pca = mean_squared_error(y_test,

y_pred_pca)\nr2_pca = r2_score(y_test, y_pred_pca)\n\nprint(f\"PCA Stacking

Regressor Performance:\")\nprint(f\"MSE: {mse_pca:.4f}\")\nprint(f\"R²:

{r2_pca:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

21T06:33:40.714368Z","iopub.execute_input":"2024-11-

21T06:33:40.714720Z","iopub.status.idle":"2024-11-

21T07:11:40.837371Z","shell.execute_reply.started":"2024-11-

21T06:33:40.714690Z","shell.execute_reply":"2024-11-

2 21T07:11:40.836329Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

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 Page 124 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"PCA Stacking

Regressor Performance:\nMSE: 1.4043\nR²:

0.7411\n","output_type":"stream"}],"execution_count":6},{"cell_type":"markdown","sour

ce":"FEATURE ENGINEERING BASED ON CORRELATION MATRIX GOT

6 76","metadata":{}},{"cell_type":"code","source":"import pandas as pd\nimport numpy as

np\nfrom sklearn.model_selection import train_test_split\nfrom sklearn.metrics import

11 mean_squared_error, r2_score\nfrom sklearn.ensemble import

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 Page 125 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

11 RandomForestRegressor, GradientBoostingRegressor, StackingRegressor,

AdaBoostRegressor\nfrom sklearn.tree import DecisionTreeRegressor\nfrom xgboost

10 import XGBRegressor\n\n# Load the data\ndata =

pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n# Display the first few rows to

understand the data structure\n\n# Define significant features based on correlation

threshold of 0.2\nsignificant_features = [\n 'MolLogP', 'MolWt', 'MolMR',

'HeavyAtomCount', 'NumValenceElectrons', \n 'NumHAcceptors', 'NumHDonors',

'TPSA', 'RingCount', 'LabuteASA'\n]\n\n# Generate interaction terms for significant

17 features\ninteraction_dict = {}\nfor i in range(len(significant_features)):\n for j in

range(i + 1, len(significant_features)):\n col_name =

f\"{significant_features[i]}_x_{significant_features[j]}\"\n interaction_dict[col_name]

= data[significant_features[i]] * data[significant_features[j]]\n\n# Add interaction terms

to the data\ninteraction_df = pd.DataFrame(interaction_dict)\ndata = pd.concat([data,

interaction_df], axis=1)\n\n# Prepare data for modeling\nfeature_columns =

significant_features + list(interaction_dict.keys())\nX = data[feature_columns].copy() #

Create a copy to avoid SettingWithCopyWarning when modifying\ny =

6 data['Solubility']\n\n# Fill missing values\nX.fillna(X.mean(), inplace=True)\n\n# Split

into training and testing sets\nX_train, X_test, y_train, y_test = train_test_split(X, y,

test_size=0.2, random_state=42)\n\n# Define and train a stacking

regressor\nstacking_regressor = StackingRegressor(\n estimators=[\n ('rf',

7 RandomForestRegressor(n_estimators=300, random_state=42)),\n ('boosted_rf',

7 AdaBoostRegressor(base_estimator=RandomForestRegressor(n_estimators=100),

n_estimators=300, random_state=42)),\n ('dt',

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 Page 126 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

DecisionTreeRegressor(random_state=42)),\n ('xgb',

11 XGBRegressor(n_estimators=300, random_state=42)),\n ('gb',

11 GradientBoostingRegressor(n_estimators=300, random_state=42))\n ],\n

9 final_estimator=GradientBoostingRegressor(n_estimators=100,

random_state=42)\n)\nstacking_regressor.fit(X_train, y_train)\n\n# Evaluate the

model\ny_pred = stacking_regressor.predict(X_test)\nmse =

4 mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"\\nStacking Regressor Performance:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

21T07:35:37.695919Z","iopub.execute_input":"2024-11-

21T07:35:37.696867Z","iopub.status.idle":"2024-11-

21T09:10:43.630290Z","shell.execute_reply.started":"2024-11-

21T07:35:37.696820Z","shell.execute_reply":"2024-11-

2 21T09:10:43.629360Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

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 Page 127 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"\nStacking

Regressor Performance:\nMSE: 1.2668\nR²:

6 0.7665\n","output_type":"stream"}],"execution_count":14},{"cell_type":"code","source":"i

1 mport pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, GradientBoostingRegressor, VotingRegressor\nfrom

sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

xgboost as xgb\n\ncorrelations = corr.corrwith(corr['Solubility'])\ncorrelations\nfeatures

= [k for k,v in correlations.items() if abs(v)>=0.4 and k !=

'Solubility']\nfeatures.append('SMILES')\nfeatures\n\nx=

5 data[features]\nx.head()\nX_train, X_test, y_train, y_test = train_test_split(x, y,

test_size=0.2, random_state=42)\n\n# Define models\nlinear_regressor =

10 LinearRegression()\nrandom_forest = RandomForestRegressor(n_estimators=500,

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 Page 128 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

random_state=42)\ndecision_tree =

DecisionTreeRegressor(random_state=42)\nxgboost_model =

11 xgb.XGBRegressor(n_estimators=500, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=500, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Create a Voting Regressor (ensemble of all

models)\nvoting_regressor = VotingRegressor(estimators=[\n ('lr',

linear_regressor),\n ('rf', random_forest),\n ('dt', decision_tree),\n ('xgb',

xgboost_model),\n ('gb', gradient_boosting)\n])\n\n# Train all models and evaluate

4 performance\nmodels = {\n 'Linear Regression': linear_regressor,\n 'Random

Forest': random_forest,\n 'Decision Tree': decision_tree,\n 'XGBoost':

xgboost_model,\n 'Gradient Boosting': gradient_boosting,\n 'SVR': svr,\n 'Voting

5 Regressor': voting_regressor\n}\n\nresults = {}\n\nfor model_name, model in

models.items():\n # Train the model\n model.fit(X_train.drop('SMILES',axis =1),

5 y_train)\n\n # Predict on the test set\n y_pred =

7 model.predict(X_test.drop('SMILES',axis =1))\n\n # Evaluate the model\n mse =

mean_squared_error(y_test, y_pred)\n r2 = r2_score(y_test, y_pred)\n\n # Store

4 results\n results[model_name] = {'MSE': mse, 'R²': r2}\n print(f\"{model_name} -

MSE: {mse:.4f}, R²: {r2:.4f}\")\n\n# Print the results summary\nprint(\"\\nModel

Performance Summary:\")\nfor model_name, metrics in results.items():\n

print(f\"{model_name} - MSE: {metrics['MSE']:.4f}, R²:

3 {metrics['R²']:.4f}\")\n","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"c

ell_type":"markdown","source":"ABOVE CODE BUT 200 TREE

6 USED","metadata":{}},{"cell_type":"code","source":"import pandas as pd\nimport

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 Page 129 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

1
6 numpy as np\nfrom sklearn.model_selection import train_test_split\nfrom

sklearn.metrics import mean_squared_error, r2_score\nfrom sklearn.linear_model

import LinearRegression\nfrom sklearn.ensemble import RandomForestRegressor,

GradientBoostingRegressor, VotingRegressor\nfrom sklearn.tree import

DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport xgboost as

xgb\n\nfeatures = [k for k,v in correlations.items() if abs(v)>=0.4 and k !=

'Solubility']\nfeatures.append('SMILES')\nfeatures\n\nx= data[features]\nx.head() #

5 Replace 'Solubility' with your target column\ny = data['Solubility']\nX_train, X_test,

y_train, y_test = train_test_split(x, y, test_size=0.2, random_state=42)\n\n# Define

models\nlinear_regressor = LinearRegression()\nrandom_forest =

10 RandomForestRegressor(n_estimators=200, random_state=42)\ndecision_tree =

DecisionTreeRegressor(random_state=42)\nxgboost_model =

11 xgb.XGBRegressor(n_estimators=200, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=200, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Create a Voting Regressor (ensemble of all

models)\nvoting_regressor = VotingRegressor(estimators=[\n ('lr',

linear_regressor),\n ('rf', random_forest),\n ('dt', decision_tree),\n ('xgb',

xgboost_model),\n ('gb', gradient_boosting)\n])\n\n# Train all models and evaluate

4 performance\nmodels = {\n 'Linear Regression': linear_regressor,\n 'Random

Forest': random_forest,\n 'Decision Tree': decision_tree,\n 'XGBoost':

xgboost_model,\n 'Gradient Boosting': gradient_boosting,\n 'SVR': svr,\n 'Voting

5 Regressor': voting_regressor\n}\n\nresults = {}\n\nfor model_name, model in

models.items():\n # Train the model\n model.fit(X_train.drop('SMILES',axis =1),

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 Page 130 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

5 y_train)\n\n # Predict on the test set\n y_pred =

7 model.predict(X_test.drop('SMILES',axis =1))\n\n # Evaluate the model\n mse =

mean_squared_error(y_test, y_pred)\n r2 = r2_score(y_test, y_pred)\n\n # Store

4 results\n results[model_name] = {'MSE': mse, 'R²': r2}\n print(f\"{model_name} -

MSE: {mse:.4f}, R²: {r2:.4f}\")\n\n# Print the results summary\nprint(\"\\nModel

Performance Summary:\")\nfor model_name, metrics in results.items():\n

print(f\"{model_name} - MSE: {metrics['MSE']:.4f}, R²:

{metrics['R²']:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024

-11-20T17:32:44.152727Z","iopub.execute_input":"2024-11-

20T17:32:44.153057Z","iopub.status.idle":"2024-11-

20T17:32:55.884671Z","shell.execute_reply.started":"2024-11-

20T17:32:44.153029Z","shell.execute_reply":"2024-11-

20T17:32:55.882570Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - MSE:

3.0517, R²: 0.4374\nRandom Forest - MSE: 1.8172, R²: 0.6650\nDecision Tree - MSE:

2.9211, R²: 0.4615\nXGBoost - MSE: 1.9652, R²: 0.6377\nGradient Boosting - MSE:

1.6842, R²: 0.6895\nSVR - MSE: 2.1145, R²: 0.6102\nVoting Regressor - MSE:

1.7574, R²: 0.6760\n\nModel Performance Summary:\nLinear Regression - MSE:

3.0517, R²: 0.4374\nRandom Forest - MSE: 1.8172, R²: 0.6650\nDecision Tree - MSE:

2.9211, R²: 0.4615\nXGBoost - MSE: 1.9652, R²: 0.6377\nGradient Boosting - MSE:

1.6842, R²: 0.6895\nSVR - MSE: 2.1145, R²: 0.6102\nVoting Regressor - MSE:

1.7574, R²:

6 0.6760\n","output_type":"stream"}],"execution_count":42},{"cell_type":"code","source":"i

1 mport pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

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 Page 131 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

1 train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, GradientBoostingRegressor, StackingRegressor\nfrom

sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

xgboost as xgb\n\n# Load and preprocess the dataset\ndata =

pd.read_csv('/kaggle/input/solublity/chi.csv')\nnon_numeric_columns = ['ID', 'Name',

'SMILES', 'InChI', 'InChIKey']\ndata = data.drop(columns=non_numeric_columns)\n\n#

Encode categorical variables\nfrom sklearn.preprocessing import LabelEncoder,

StandardScaler, MinMaxScaler\nlabel_encoder = LabelEncoder()\ndata['Group'] =

label_encoder.fit_transform(data['Group'])\n\n# Normalize/Standardize features\nscaler

= StandardScaler()\ndata[['MolWt', 'TPSA']] = scaler.fit_transform(data[['MolWt',

'TPSA']])\ndata['MolWt_TPSA_Ratio'] = data['MolWt'] / (data['TPSA'] + 1e-

6)\nmin_max_scaler = MinMaxScaler()\ndata[['LabuteASA', 'TPSA']] =

min_max_scaler.fit_transform(data[['LabuteASA', 'TPSA']])\n\n# Split the dataset\nX =

data.drop(columns=['Solubility']) # Replace 'Solubility' with your target column\ny =

5 data['Solubility']\nX_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2,

random_state=42)\n\n# Define base models\nlinear_regressor =

10 LinearRegression()\nrandom_forest = RandomForestRegressor(n_estimators=200,

random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=200, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=200, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Combine base models in a Stacking

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 Page 132 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Regressor\nbase_models = [\n ('lr', linear_regressor),\n ('rf', random_forest),\n

('dt', decision_tree),\n ('xgb', xgboost_model),\n ('gb', gradient_boosting),\n ('svr',

10 svr)\n]\n\nmeta_model = GradientBoostingRegressor(n_estimators=100,

random_state=42) # Meta-model\nstacking_regressor =

10 StackingRegressor(estimators=base_models, final_estimator=meta_model)\n\n# Train

9 the stacking regressor\nstacking_regressor.fit(X_train, y_train)\n\n# Evaluate the

4 stacking regressor\ny_pred = stacking_regressor.predict(X_test)\nmse =

mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"\\nStacking Regressor Performance:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:34:32.052094Z","iopub.execute_input":"2024-11-

20T17:34:32.052733Z","iopub.status.idle":"2024-11-

20T17:36:31.657928Z","shell.execute_reply.started":"2024-11-

20T17:34:32.052698Z","shell.execute_reply":"2024-11-

20T17:36:31.656807Z"}},"outputs":[{"name":"stdout","text":"\nStacking Regressor

Performance:\nMSE: 1.1573\nR²:

2 0.7867\n","output_type":"stream"}],"execution_count":45},{"cell_type":"code","source":"

","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","sou

rce":"correlations =

corr.corrwith(corr['Solubility'])\ncorrelations","metadata":{"trusted":true,"execution":{"iop

ub.status.busy":"2024-11-20T17:27:04.505123Z","iopub.status.idle":"2024-11-

20T17:27:04.505414Z","shell.execute_reply.started":"2024-11-

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 Page 133 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

20T17:27:04.505272Z","shell.execute_reply":"2024-11-

2 20T17:27:04.505288Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

":"print(data.columns)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"202

4-11-20T17:27:04.506602Z","iopub.status.idle":"2024-11-

20T17:27:04.506940Z","shell.execute_reply.started":"2024-11-

20T17:27:04.506768Z","shell.execute_reply":"2024-11-

20T17:27:04.506783Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

":"features = [k for k,v in correlations.items() if abs(v)>=0.2 and k !=

'Solubility']\nfeatures.append('SMILES')\nfeatures","metadata":{"trusted":true,"executio

n":{"iopub.status.busy":"2024-11-20T17:27:04.508073Z","iopub.status.idle":"2024-11-

20T17:27:04.508338Z","shell.execute_reply.started":"2024-11-

20T17:27:04.508207Z","shell.execute_reply":"2024-11-

20T17:27:04.508221Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

":"correlations = corr.corrwith(corr['Solubility'])\ncorrelations\nfeatures = [k for k,v in

correlations.items() if abs(v)>=0.2 and k !=

'Solubility']\nfeatures.append('SMILES')\nfeatures\n\nx=

data[features]\nx.head()","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2

024-11-20T17:27:04.509477Z","iopub.status.idle":"2024-11-

20T17:27:04.509818Z","shell.execute_reply.started":"2024-11-

20T17:27:04.509674Z","shell.execute_reply":"2024-11-

14 20T17:27:04.509690Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

":"from sklearn.model_selection import train_test_split\nfrom transformers import

AutoTokenizer\nimport torch\nfrom transformers import AutoModel\nimport torch.nn as

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 Page 134 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

nn\nfrom transformers import TrainingArguments, Trainer\nfrom sklearn.preprocessing

import StandardScaler\nfrom transformers import AutoTokenizer,

AutoModelForSequenceClassification\nimport torch\nfrom torch.utils.data import

Dataset,

DataLoader","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:27:04.510705Z","iopub.status.idle":"2024-11-

20T17:27:04.511036Z","shell.execute_reply.started":"2024-11-

20T17:27:04.510854Z","shell.execute_reply":"2024-11-

20T17:27:04.510869Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

6 ":"xtrain,xtest,ytrain,ytest= train_test_split(x,y,test_size =0.2,random_state =

42)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:27:04.512312Z","iopub.status.idle":"2024-11-

20T17:27:04.512759Z","shell.execute_reply.started":"2024-11-

20T17:27:04.512535Z","shell.execute_reply":"2024-11-

6 20T17:27:04.512560Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source

1 ":"import pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, GradientBoostingRegressor, StackingRegressor\nfrom

sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

11 xgboost as xgb\n\n# # Load and preprocess the dataset\n# data =

pd.read_csv('/kaggle/input/solublity/chi.csv')\n# non_numeric_columns = ['ID', 'Name',

'SMILES', 'InChI', 'InChIKey']\n# data =

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 Page 135 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

data.drop(columns=non_numeric_columns)\n\n# # Encode categorical variables\n#

8 from sklearn.preprocessing import LabelEncoder, StandardScaler, MinMaxScaler\n#

label_encoder = LabelEncoder()\n# data['Group'] =

label_encoder.fit_transform(data['Group'])\n\n# # Normalize/Standardize features\n#

scaler = StandardScaler()\n# data[['MolWt', 'TPSA']] =

scaler.fit_transform(data[['MolWt', 'TPSA']])\n# data['MolWt_TPSA_Ratio'] =

data['MolWt'] / (data['TPSA'] + 1e-6)\n# min_max_scaler = MinMaxScaler()\n#

data[['LabuteASA', 'TPSA']] = min_max_scaler.fit_transform(data[['LabuteASA',

'TPSA']])\n\n# # Split the dataset\n# X = data.drop(columns=['Solubility']) # Replace

5 'Solubility' with your target column\ny = data['Solubility']\nX_train, X_test, y_train,

y_test = train_test_split(x, y, test_size=0.2, random_state=42)\n\n# Define base

models\nlinear_regressor = LinearRegression()\nrandom_forest =

10 RandomForestRegressor(n_estimators=300, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=300, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=300, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Combine base models in a Stacking

Regressor\nbase_models = [\n\n ('rf', random_forest),\n ('dt', decision_tree),\n

('xgb', xgboost_model),\n ('gb', gradient_boosting)\n]\n\nmeta_model =

10 GradientBoostingRegressor(n_estimators=100, random_state=42) # Meta-

10 model\nstacking_regressor = StackingRegressor(estimators=base_models,

final_estimator=meta_model)\n\n# Train the stacking

16 regressor\nstacking_regressor.fit(X_train.drop('SMILES',axis =1), y_train)\n\n#

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 Page 136 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Evaluate the stacking regressor\ny_pred =

stacking_regressor.predict(X_test.drop('SMILES',axis =1))\nmse =

7 mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"\\nStacking Regressor Performance:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:41:42.961694Z","iopub.execute_input":"2024-11-

20T17:41:42.962571Z","iopub.status.idle":"2024-11-

20T17:42:18.491744Z","shell.execute_reply.started":"2024-11-

20T17:41:42.962508Z","shell.execute_reply":"2024-11-

20T17:42:18.490806Z"}},"outputs":[{"name":"stdout","text":"\nStacking Regressor

Performance:\nMSE: 1.6697\nR²:

0.6922\n","output_type":"stream"}],"execution_count":49},{"cell_type":"markdown","sou

rce":"Custom MOdel for CHEMBERT accept both smiles embedding and other

molculer feature","metadata":{}},{"cell_type":"markdown","source":"Trianing

2 MOdel","metadata":{}},{"cell_type":"code","source":"","metadata":{"trusted":true},"output

s":[],"execution_count":null},{"cell_type":"code","source":"","metadata":{"trusted":true},"

6 outputs":[],"execution_count":null},{"cell_type":"code","source":"import pandas as

pd\nimport numpy as np\nfrom sklearn.model_selection import train_test_split\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.metrics import

6 mean_squared_error, r2_score\nimport matplotlib.pyplot as

plt","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:18.493455Z","iopub.execute_input":"2024-11-

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 Page 137 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

20T17:42:18.493747Z","iopub.status.idle":"2024-11-

20T17:42:18.498193Z","shell.execute_reply.started":"2024-11-

20T17:42:18.493720Z","shell.execute_reply":"2024-11-

6 20T17:42:18.497354Z"}},"outputs":[],"execution_count":50},{"cell_type":"code","source"

:"# Split the data into training and testing sets\nxtrain, xtest, ytrain, ytest =

16 train_test_split(x, y, test_size=0.2, random_state=42)\n\n# Train a Linear Regression

model\nlinear_regressor =

LinearRegression()\nlinear_regressor.fit(xtrain.drop('SMILES',axis =1), ytrain)\n\n#

Predict on test data\ny_pred = linear_regressor.predict(xtest.drop('SMILES',axis

7 =1))\n\n# Evaluate the model\nmse = mean_squared_error(ytest, y_pred)\nr2 =

r2_score(ytest, y_pred)\n\nprint(f\"Linear Regression - Mean Squared Error: {mse:.4f},

R²: {r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:18.499223Z","iopub.execute_input":"2024-11-

20T17:42:18.499473Z","iopub.status.idle":"2024-11-

20T17:42:18.518709Z","shell.execute_reply.started":"2024-11-

20T17:42:18.499449Z","shell.execute_reply":"2024-11-

20T17:42:18.517870Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Mean

Squared Error: 3.0517, R²:

3 0.4374\n","output_type":"stream"}],"execution_count":51},{"cell_type":"code","source":"f

7 rom sklearn.linear_model import Ridge # Ridge Regression for L2 regularization# Split

5 the data into training and testing sets\nxtrain, xtest, ytrain, ytest = train_test_split(x, y,

test_size=0.2, random_state=42)\n\n# Initialize Ridge Regression model with

16 regularization parameter alpha\nridge_regressor = Ridge(alpha=1.0) # Adjust alpha to

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 Page 138 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

control the regularization strength\n\n# Train the

model\nridge_regressor.fit(xtrain.drop('SMILES',axis =1), ytrain)\n\n# Predict on test

7 set\ny_pred = ridge_regressor.predict(xtest.drop('SMILES',axis =1))\n\n# Evaluate the

model\nmse = mean_squared_error(ytest, y_pred)\nr2 = r2_score(ytest, y_pred)\n\n#

Training R² score\nytrain_pred = ridge_regressor.predict(xtrain.drop('SMILES',axis

=1))\nr2_train = r2_score(ytrain, ytrain_pred)\n\n# Output the results\nprint(f\"Ridge

Regression (with L2 regularization) - Test Mean Squared Error: {mse:.4f}, R²:

{r2:.4f}\")\nprint(f\"Training R²:

{r2_train:.4f}\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:18.520324Z","iopub.execute_input":"2024-11-

20T17:42:18.520599Z","iopub.status.idle":"2024-11-

20T17:42:18.538850Z","shell.execute_reply.started":"2024-11-

20T17:42:18.520571Z","shell.execute_reply":"2024-11-

20T17:42:18.537595Z"}},"outputs":[{"name":"stdout","text":"Ridge Regression (with L2

regularization) - Test Mean Squared Error: 3.0517, R²: 0.4374\nTraining R²:

2 0.3802\n","output_type":"stream"}],"execution_count":52},{"cell_type":"code","source":"f

16 rom sklearn.ensemble import RandomForestRegressor\nfrom sklearn.metrics import

mean_squared_error\nimport numpy as np\nimport pandas as pd\nimport numpy as

np\nfrom sklearn.model_selection import train_test_split\nfrom sklearn.svm import

6 SVR\nfrom sklearn.metrics import mean_squared_error, r2_score\nimport

matplotlib.pyplot as

plt","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:18.540032Z","iopub.execute_input":"2024-11-

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 Page 139 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

20T17:42:18.541180Z","iopub.status.idle":"2024-11-

20T17:42:18.548580Z","shell.execute_reply.started":"2024-11-

20T17:42:18.541124Z","shell.execute_reply":"2024-11-

6 20T17:42:18.547199Z"}},"outputs":[],"execution_count":53},{"cell_type":"code","source"

:"import pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

train_test_split\nfrom sklearn.linear_model import LinearRegression\nfrom

sklearn.ensemble import RandomForestRegressor, VotingRegressor\nimport xgboost

13 as xgb\nfrom sklearn.metrics import mean_squared_error, r2_score\nimport

matplotlib.pyplot as plt\n\n# Assuming your 'data' DataFrame has been prepared with

5 'Solubility' as the target column\n# and 'features' for the input columns.\n\n\n# Split the

5 data into training and testing sets\nxtrain, xtest, ytrain, ytest = train_test_split(x, y,

test_size=0.2, random_state=42)\n\n# Initialize individual models\nlinear_regressor =

10 LinearRegression()\nrandom_forest = RandomForestRegressor(n_estimators=500,

7 random_state=42)\nxgboost_model = xgb.XGBRegressor(n_estimators=500,

random_state=42)\n\n# Create a Voting Regressor with the three

models\nvoting_regressor = VotingRegressor(estimators=[\n ('lr', linear_regressor),\n

('rf', random_forest),\n ('xgb', xgboost_model)\n])\n\n# Train the Voting Regressor

(Bagging of all models)\nvoting_regressor.fit(xtrain.drop('SMILES',axis =1), ytrain)\n\n#

Predict on test data\ny_pred = voting_regressor.predict(xtest.drop('SMILES',axis

7 =1))\n\n# Evaluate the model\nmse = mean_squared_error(ytest, y_pred)\nr2 =

r2_score(ytest, y_pred)\n\n# Training R² score\nytrain_pred =

voting_regressor.predict(xtrain.drop('SMILES',axis =1))\nr2_train = r2_score(ytrain,

ytrain_pred)\n\n# Output the results\nprint(f\"Voting Regressor (Bagging of XGBoost,

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 Page 140 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

RandomForest, and Linear Regression) - Test Mean Squared Error: {mse:.4f}, R²:

{r2:.4f}\")\nprint(f\"Training R²: {r2_train:.4f}\")\n\n# Visualization (optional for low-

dimensional data)\nif xtrain.shape[1] == 1: # Single feature case for visualization\n

plt.scatter(xtest.drop('SMILES',axis =1), ytest, color='blue', label='True Data')\n

plt.scatter(xtest.drop('SMILES',axis =1), y_pred, color='red', label='Predictions')\n

plt.legend()\n plt.title('Voting Regressor Predictions')\n plt.xlabel('Feature')\n

plt.ylabel('Solubility')\n

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:18.549465Z","iopub.execute_input":"2024-11-

20T17:42:18.549800Z","iopub.status.idle":"2024-11-

20T17:42:28.023670Z","shell.execute_reply.started":"2024-11-

20T17:42:18.549765Z","shell.execute_reply":"2024-11-

20T17:42:28.021548Z"}},"outputs":[{"name":"stdout","text":"Voting Regressor (Bagging

of XGBoost, RandomForest, and Linear Regression) - Test Mean Squared Error:

1.8376, R²: 0.6613\nTraining R²:

6 0.8588\n","output_type":"stream"}],"execution_count":54},{"cell_type":"code","source":"i

mport pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

train_test_split, cross_val_score\nfrom sklearn.linear_model import

LinearRegression\nfrom sklearn.ensemble import RandomForestRegressor,

VotingRegressor, GradientBoostingRegressor\nfrom sklearn.tree import

DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport xgboost as xgb\nfrom

13 sklearn.metrics import mean_squared_error, r2_score\nfrom sklearn.preprocessing

5 import StandardScaler\nimport matplotlib.pyplot as plt\n\n# Ensure your '\n# Split the

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 Page 141 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

5 data into training and testing sets\nxtrain, xtest, ytrain, ytest = train_test_split(x, y,

test_size=0.2, random_state=42)\n\n# Scale the features (important for some models

11 like SVR)\nscaler = StandardScaler()\nxtrain_scaled =

scaler.fit_transform(xtrain.drop('SMILES', axis=1)) # Drop 'SMILES' as it's non-

numerical\nxtest_scaled = scaler.transform(xtest.drop('SMILES', axis=1))\n\n# Initialize

individual models\nlinear_regressor = LinearRegression()\nrandom_forest =

RandomForestRegressor(n_estimators=500, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=500, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=500, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Create a Voting Regressor (ensemble of all

models)\nvoting_regressor = VotingRegressor(estimators=[\n ('lr',

linear_regressor),\n ('rf', random_forest),\n ('dt', decision_tree),\n ('xgb',

xgboost_model),\n ('gb', gradient_boosting)\n])\n\n# Train all models and evaluate

4 performance\nmodels = {\n 'Linear Regression': linear_regressor,\n 'Random

Forest': random_forest,\n 'Decision Tree': decision_tree,\n 'XGBoost':

xgboost_model,\n 'Gradient Boosting': gradient_boosting,\n 'SVR': svr,\n 'Voting

Regressor': voting_regressor\n}\n\nresults = {}\n\nfor model_name, model in

5 models.items():\n # Train the model\n if model_name == 'Voting Regressor':\n

model.fit(xtrain_scaled, ytrain)\n else:\n model.fit(xtrain_scaled, ytrain)\n \n #

5 Predict on test data\n y_pred = model.predict(xtest_scaled)\n\n # Evaluate

performance\n mse = mean_squared_error(ytest, y_pred)\n r2 = r2_score(ytest,

y_pred)\n\n # Store results\n results[model_name] = {'MSE': mse, 'R²': r2}\n\n #

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 Page 142 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

Training performance\n ytrain_pred = model.predict(xtrain_scaled)\n train_r2 =

r2_score(ytrain, ytrain_pred)\n print(f\"{model_name} - Train R²: {train_r2:.4f}, Test

R²: {r2:.4f}, Test MSE: {mse:.4f}\")\n\n# Visualize results\nresults_df =

pd.DataFrame(results).T\nprint(\"\\nSummary of Results:\")\nprint(results_df)\n\n#

Optional: Visualization (for low-dimensional data)\nif xtrain.shape[1] == 1: # Single

feature case for visualization\n plt.scatter(xtest_scaled, ytest, color='blue',

label='True Data')\n plt.scatter(xtest_scaled, y_pred, color='red',

13 label='Predictions')\n plt.legend()\n plt.title('Model Predictions')\n

plt.xlabel('Feature')\n plt.ylabel('Solubility')\n

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:28.024808Z","iopub.execute_input":"2024-11-

20T17:42:28.025057Z","iopub.status.idle":"2024-11-

20T17:42:57.271685Z","shell.execute_reply.started":"2024-11-

20T17:42:28.025031Z","shell.execute_reply":"2024-11-

20T17:42:57.270807Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Train

R²: 0.3802, Test R²: 0.4374, Test MSE: 3.0517\nRandom Forest - Train R²: 0.9442,

Test R²: 0.6660, Test MSE: 1.8118\nDecision Tree - Train R²: 0.9858, Test R²: 0.4615,

Test MSE: 2.9211\nXGBoost - Train R²: 0.9292, Test R²: 0.5964, Test MSE:

2.1895\nGradient Boosting - Train R²: 0.7734, Test R²: 0.6848, Test MSE:

1.7099\nSVR - Train R²: 0.6424, Test R²: 0.6552, Test MSE: 1.8702\nVoting

Regressor - Train R²: 0.8997, Test R²: 0.6722, Test MSE: 1.7782\n\nSummary of

Results:\n MSE R²\nLinear Regression 3.051733

0.437432\nRandom Forest 1.811774 0.666011\nDecision Tree 2.921052

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 Page 143 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

0.461522\nXGBoost 2.189494 0.596380\nGradient Boosting 1.709866

0.684797\nSVR 1.870243 0.655232\nVoting Regressor 1.778189

2 0.672202\n","output_type":"stream"}],"execution_count":55},{"cell_type":"code","source

":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","s

ource":"from sklearn.ensemble import BaggingRegressor\n\n# Initialize individual

models\nlinear_regressor = LinearRegression()\nrandom_forest =

RandomForestRegressor(n_estimators=500, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=500, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=500, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Combine weak learners using

Bagging\nbagging_regressor_lr =

11 BaggingRegressor(base_estimator=linear_regressor, n_estimators=50,

random_state=42)\nbagging_regressor_dt =

11 BaggingRegressor(base_estimator=decision_tree, n_estimators=50,

random_state=42)\nbagging_regressor_svr = BaggingRegressor(base_estimator=svr,

11 n_estimators=50, random_state=42)\n\n# Add models to a dictionary for easier

4 iteration\nmodels = {\n 'Linear Regression': linear_regressor,\n 'Random Forest':

random_forest,\n 'Decision Tree': decision_tree,\n 'XGBoost': xgboost_model,\n

'Gradient Boosting': gradient_boosting,\n 'SVR': svr,\n 'Bagging (Linear

Regression)': bagging_regressor_lr,\n 'Bagging (Decision Tree)':

bagging_regressor_dt,\n 'Bagging (SVR)': bagging_regressor_svr\n}\n\nresults =

5 {}\n\n# Train and evaluate all models\nfor model_name, model in models.items():\n #

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 Page 144 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

5 Train the model\n model.fit(xtrain_scaled, ytrain)\n \n # Predict on test data\n

y_pred = model.predict(xtest_scaled)\n\n # Evaluate performance\n mse =

mean_squared_error(ytest, y_pred)\n r2 = r2_score(ytest, y_pred)\n\n # Store

results\n results[model_name] = {'MSE': mse, 'R²': r2}\n\n # Training performance\n

ytrain_pred = model.predict(xtrain_scaled)\n train_r2 = r2_score(ytrain,

ytrain_pred)\n print(f\"{model_name} - Train R²: {train_r2:.4f}, Test R²: {r2:.4f}, Test

MSE: {mse:.4f}\")\n\n# Summarize results\nresults_df =

pd.DataFrame(results).T\nprint(\"\\nSummary of Results:\")\nprint(results_df)\n\n#

Optional: Visualization (for low-dimensional data)\nif xtrain.shape[1] == 1: # Single

feature case for visualization\n plt.scatter(xtest_scaled, ytest, color='blue',

label='True Data')\n plt.scatter(xtest_scaled, y_pred, color='red',

13 label='Predictions')\n plt.legend()\n plt.title('Model Predictions')\n

plt.xlabel('Feature')\n plt.ylabel('Solubility')\n

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:42:57.273230Z","iopub.execute_input":"2024-11-

20T17:42:57.273547Z","iopub.status.idle":"2024-11-

20T17:45:20.799185Z","shell.execute_reply.started":"2024-11-

20T17:42:57.273502Z","shell.execute_reply":"2024-11-

20T17:45:20.798301Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Train

R²: 0.3802, Test R²: 0.4374, Test MSE: 3.0517\nRandom Forest - Train R²: 0.9442,

Test R²: 0.6660, Test MSE: 1.8118\nDecision Tree - Train R²: 0.9858, Test R²: 0.4615,

Test MSE: 2.9211\nXGBoost - Train R²: 0.9292, Test R²: 0.5964, Test MSE:

2.1895\nGradient Boosting - Train R²: 0.7734, Test R²: 0.6848, Test MSE:

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 Page 145 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

1.7099\nSVR - Train R²: 0.6424, Test R²: 0.6552, Test MSE: 1.8702\nBagging (Linear

Regression) - Train R²: 0.3802, Test R²: 0.4376, Test MSE:

3 3.0508\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (Decision

Tree) - Train R²: 0.9419, Test R²: 0.6607, Test MSE:

3 1.8403\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (SVR) -

Train R²: 0.6432, Test R²: 0.6556, Test MSE: 1.8684\n\nSummary of Results:\n

MSE R²\nLinear Regression 3.051733 0.437432\nRandom Forest

1.811774 0.666011\nDecision Tree 2.921052 0.461522\nXGBoost

2.189494 0.596380\nGradient Boosting 1.709866 0.684797\nSVR

1.870243 0.655232\nBagging (Linear Regression) 3.050821 0.437600\nBagging

(Decision Tree) 1.840344 0.660744\nBagging (SVR) 1.868397

9 0.655572\n","output_type":"stream"}],"execution_count":56},{"cell_type":"code","source

":"from sklearn.ensemble import StackingRegressor, VotingRegressor\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

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 Page 146 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

RandomForestRegressor, BaggingRegressor, GradientBoostingRegressor\nfrom

9 sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

7 xgboost as xgb\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

14 sklearn.preprocessing import StandardScaler\nimport pandas as pd\nimport numpy as

21 np\n\n# Assuming x and y are defined (data and target)\n\n# Scale the features

(important for SVR and some other models)\nscaler = StandardScaler()\nxtrain_scaled

= scaler.fit_transform(xtrain.drop('SMILES', axis=1)) # Drop non-numerical

column\nxtest_scaled = scaler.transform(xtest.drop('SMILES', axis=1))\n\n# Base

models\nlinear_regressor = LinearRegression()\nrandom_forest =

RandomForestRegressor(n_estimators=500, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=500, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=500, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Bagging models\nbagging_regressor_lr =

11 BaggingRegressor(base_estimator=linear_regressor, n_estimators=50,

random_state=42)\nbagging_regressor_dt =

11 BaggingRegressor(base_estimator=decision_tree, n_estimators=50,

random_state=42)\nbagging_regressor_svr = BaggingRegressor(base_estimator=svr,

7 n_estimators=50, random_state=42)\n\n# Voting Regressor (Simple ensemble of all

models)\nvoting_regressor = VotingRegressor(estimators=[\n ('lr',

linear_regressor),\n ('rf', random_forest),\n ('dt', decision_tree),\n ('xgb',

xgboost_model),\n ('gb', gradient_boosting),\n ('svr', svr)\n])\n\n# Stacking

Regressor (Meta-Learner)\nstacking_regressor = StackingRegressor(\n

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 Page 147 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

estimators=[\n ('lr', linear_regressor),\n ('rf', random_forest),\n ('dt',

decision_tree),\n ('xgb', xgboost_model),\n ('gb', gradient_boosting),\n

7 ('svr', svr)\n ],\n final_estimator=RandomForestRegressor(n_estimators=200,

4 random_state=42)\n)\n\n# Models to evaluate\nmodels = {\n 'Linear Regression':

linear_regressor,\n 'Random Forest': random_forest,\n 'Decision Tree':

decision_tree,\n 'XGBoost': xgboost_model,\n 'Gradient Boosting':

gradient_boosting,\n 'SVR': svr,\n 'Bagging (Linear Regression)':

bagging_regressor_lr,\n 'Bagging (Decision Tree)': bagging_regressor_dt,\n

'Bagging (SVR)': bagging_regressor_svr,\n 'Voting Regressor': voting_regressor,\n

'Stacking Regressor': stacking_regressor\n}\n\n# Evaluate each model\nresults =

5 {}\n\nfor model_name, model in models.items():\n # Train the model\n

5 model.fit(xtrain, ytrain)\n \n # Predict on test data\n y_pred =

model.predict(xtest_scaled)\n\n # Evaluate performance\n mse =

mean_squared_error(ytest, y_pred)\n r2 = r2_score(ytest, y_pred)\n\n # Store

results\n results[model_name] = {'MSE': mse, 'R²': r2}\n\n # Training performance\n

ytrain_pred = model.predict(xtrain_scaled)\n train_r2 = r2_score(ytrain,

ytrain_pred)\n print(f\"{model_name} - Train R²: {train_r2:.4f}, Test R²: {r2:.4f}, Test

MSE: {mse:.4f}\")\n\n# Summarize results\nresults_df =

pd.DataFrame(results).T\nprint(\"\\nSummary of Results:\")\nprint(results_df)\n\n#

Optional: Visualize results (if single-feature data)\nif xtrain.shape[1] == 1:\n

plt.scatter(xtest_scaled, ytest, color='blue', label='True Data')\n

plt.scatter(xtest_scaled, y_pred, color='red', label='Predictions')\n plt.legend()\n

13 plt.title('Model Predictions')\n plt.xlabel('Feature')\n plt.ylabel('Solubility')\n

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 Page 148 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:45:20.800888Z","iopub.execute_input":"2024-11-

20T17:45:20.801449Z","iopub.status.idle":"2024-11-

20T17:49:16.400019Z","shell.execute_reply.started":"2024-11-

20T17:45:20.801407Z","shell.execute_reply":"2024-11-

20T17:49:16.399100Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Train

R²: 0.3802, Test R²: 0.4374, Test MSE: 3.0517\nRandom Forest - Train R²: 0.9442,

Test R²: 0.6660, Test MSE: 1.8118\nDecision Tree - Train R²: 0.9858, Test R²: 0.4615,

Test MSE: 2.9211\nXGBoost - Train R²: 0.9292, Test R²: 0.5964, Test MSE:

2.1895\nGradient Boosting - Train R²: 0.7734, Test R²: 0.6848, Test MSE:

1.7099\nSVR - Train R²: 0.6424, Test R²: 0.6552, Test MSE: 1.8702\nBagging (Linear

Regression) - Train R²: 0.3802, Test R²: 0.4376, Test MSE:

3 3.0508\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (Decision

Tree) - Train R²: 0.9419, Test R²: 0.6607, Test MSE:

3 1.8403\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

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 Page 149 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

7 warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (SVR) -

Train R²: 0.6432, Test R²: 0.6556, Test MSE: 1.8684\nVoting Regressor - Train R²:

0.8750, Test R²: 0.6831, Test MSE: 1.7190\nStacking Regressor - Train R²: 0.8104,

Test R²: 0.6846, Test MSE: 1.7109\n\nSummary of Results:\n

MSE R²\nLinear Regression 3.051733 0.437432\nRandom Forest

1.811774 0.666011\nDecision Tree 2.921052 0.461522\nXGBoost

2.189494 0.596380\nGradient Boosting 1.709866 0.684797\nSVR

1.870243 0.655232\nBagging (Linear Regression) 3.050821 0.437600\nBagging

(Decision Tree) 1.840344 0.660744\nBagging (SVR) 1.868397

0.655572\nVoting Regressor 1.719046 0.683104\nStacking Regressor

1.710930

9 0.684601\n","output_type":"stream"}],"execution_count":57},{"cell_type":"code","source

":"from sklearn.ensemble import StackingRegressor, VotingRegressor\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, BaggingRegressor, GradientBoostingRegressor\nfrom

9 sklearn.tree import DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport

7 xgboost as xgb\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

14 sklearn.preprocessing import StandardScaler\nimport pandas as pd\nimport numpy as

21 np\n\n# Assuming x and y are defined (data and target)\n\n# Scale the features

(important for SVR and some other models)\nscaler = StandardScaler()\nxtrain_scaled

= scaler.fit_transform(xtrain.drop('SMILES', axis=1)) # Drop non-numerical

column\nxtest_scaled = scaler.transform(xtest.drop('SMILES', axis=1))\n\n# Base

models\nlinear_regressor = LinearRegression()\nrandom_forest =

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 Page 150 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

RandomForestRegressor(n_estimators=200, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=200, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=200, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Bagging models\nbagging_regressor_lr =

11 BaggingRegressor(base_estimator=linear_regressor, n_estimators=50,

random_state=42)\nbagging_regressor_dt =

11 BaggingRegressor(base_estimator=decision_tree, n_estimators=50,

random_state=42)\nbagging_regressor_svr = BaggingRegressor(base_estimator=svr,

7 n_estimators=50, random_state=42)\n\n# Voting Regressor (Simple ensemble of all

models)\nvoting_regressor = VotingRegressor(estimators=[\n ('lr',

linear_regressor),\n ('rf', random_forest),\n ('dt', decision_tree),\n ('xgb',

xgboost_model),\n ('gb', gradient_boosting),\n ('svr', svr)\n])\n\n# Stacking

Regressor (Meta-Learner)\nstacking_regressor = StackingRegressor(\n

estimators=[\n ('lr', linear_regressor),\n ('rf', random_forest),\n ('dt',

decision_tree),\n ('xgb', xgboost_model),\n ('gb', gradient_boosting),\n

7 ('svr', svr)\n ],\n final_estimator=RandomForestRegressor(n_estimators=200,

4 random_state=42)\n)\n\n# Models to evaluate\nmodels = {\n 'Linear Regression':

linear_regressor,\n 'Random Forest': random_forest,\n 'Decision Tree':

decision_tree,\n 'XGBoost': xgboost_model,\n 'Gradient Boosting':

gradient_boosting,\n 'SVR': svr,\n 'Bagging (Linear Regression)':

bagging_regressor_lr,\n 'Bagging (Decision Tree)': bagging_regressor_dt,\n

'Bagging (SVR)': bagging_regressor_svr,\n 'Voting Regressor': voting_regressor,\n

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 Page 151 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

'Stacking Regressor': stacking_regressor\n}\n\n# Evaluate each model\nresults =

5 {}\n\nfor model_name, model in models.items():\n # Train the model\n

5 model.fit(xtrain_scaled, ytrain)\n \n # Predict on test data\n y_pred =

model.predict(xtest_scaled)\n\n # Evaluate performance\n mse =

mean_squared_error(ytest, y_pred)\n r2 = r2_score(ytest, y_pred)\n\n # Store

results\n results[model_name] = {'MSE': mse, 'R²': r2}\n\n # Training performance\n

ytrain_pred = model.predict(xtrain_scaled)\n train_r2 = r2_score(ytrain,

ytrain_pred)\n print(f\"{model_name} - Train R²: {train_r2:.4f}, Test R²: {r2:.4f}, Test

MSE: {mse:.4f}\")\n\n# Summarize results\nresults_df =

pd.DataFrame(results).T\nprint(\"\\nSummary of Results:\")\nprint(results_df)\n\n#

Optional: Visualize results (if single-feature data)\nif xtrain.shape[1] == 1:\n

plt.scatter(xtest_scaled, ytest, color='blue', label='True Data')\n

plt.scatter(xtest_scaled, y_pred, color='red', label='Predictions')\n plt.legend()\n

13 plt.title('Model Predictions')\n plt.xlabel('Feature')\n plt.ylabel('Solubility')\n

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:49:16.403239Z","iopub.execute_input":"2024-11-

20T17:49:16.403535Z","iopub.status.idle":"2024-11-

20T17:52:23.582022Z","shell.execute_reply.started":"2024-11-

20T17:49:16.403491Z","shell.execute_reply":"2024-11-

20T17:52:23.581088Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Train

R²: 0.3802, Test R²: 0.4374, Test MSE: 3.0517\nRandom Forest - Train R²: 0.9438,

Test R²: 0.6649, Test MSE: 1.8179\nDecision Tree - Train R²: 0.9858, Test R²: 0.4615,

Test MSE: 2.9211\nXGBoost - Train R²: 0.8777, Test R²: 0.6377, Test MSE:

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 Page 152 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

1.9652\nGradient Boosting - Train R²: 0.7303, Test R²: 0.6895, Test MSE:

1.6842\nSVR - Train R²: 0.6424, Test R²: 0.6552, Test MSE: 1.8702\nBagging (Linear

Regression) - Train R²: 0.3802, Test R²: 0.4376, Test MSE:

3 3.0508\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (Decision

Tree) - Train R²: 0.9419, Test R²: 0.6607, Test MSE:

3 1.8403\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (SVR) -

Train R²: 0.6432, Test R²: 0.6556, Test MSE: 1.8684\nVoting Regressor - Train R²:

0.8567, Test R²: 0.6851, Test MSE: 1.7081\nStacking Regressor - Train R²: 0.7932,

Test R²: 0.6846, Test MSE: 1.7111\n\nSummary of Results:\n

MSE R²\nLinear Regression 3.051733 0.437432\nRandom Forest

1.817926 0.664877\nDecision Tree 2.921052 0.461522\nXGBoost

1.965203 0.637727\nGradient Boosting 1.684160 0.689536\nSVR

1.870243 0.655232\nBagging (Linear Regression) 3.050821 0.437600\nBagging

(Decision Tree) 1.840344 0.660744\nBagging (SVR) 1.868397

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 Page 153 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

0.655572\nVoting Regressor 1.708141 0.685115\nStacking Regressor

1.711092

3 0.684571\n","output_type":"stream"}],"execution_count":58},{"cell_type":"code","source

":"from sklearn.ensemble import RandomForestRegressor\nrandomclassifer =

RandomForestRegressor(n_estimators = 300,random_state =

42)\nrandomclassifer.fit(xtrain.drop('SMILES',axis =1),ytrain)\nyprediction =

randomclassifer.predict(xtest.drop('SMILES',axis =1))\nRMSE =

np.sqrt(mean_squared_error(ytest,yprediction))\nprint('Root Mean Square

Error',RMSE)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:52:23.583165Z","iopub.execute_input":"2024-11-

20T17:52:23.583492Z","iopub.status.idle":"2024-11-

20T17:52:28.477749Z","shell.execute_reply.started":"2024-11-

20T17:52:23.583465Z","shell.execute_reply":"2024-11-

20T17:52:28.476920Z"}},"outputs":[{"name":"stdout","text":"Root Mean Square Error

1.3470874186947464\n","output_type":"stream"}],"execution_count":59},{"cell_type":"c

5 ode","source":"from sklearn.metrics import mean_squared_error,

mean_absolute_error, r2_score\nimport numpy as np\n\n# Predictions on the test

set\nyprediction = randomclassifer.predict(xtest.drop('SMILES', axis=1))\n\n# Calculate

metrics\nRMSE = np.sqrt(mean_squared_error(ytest, yprediction))\nMAE =

mean_absolute_error(ytest, yprediction)\nR2 = r2_score(ytest, yprediction)\n\n# Print

13 performance metrics\nprint(\"Model Performance:\")\nprint(f\"Root Mean Square Error

(RMSE): {RMSE:.4f}\")\nprint(f\"Mean Absolute Error (MAE): {MAE:.4f}\")\nprint(f\"R-

squared (R²):

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 Page 154 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

{R2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:52:28.478900Z","iopub.execute_input":"2024-11-

20T17:52:28.479252Z","iopub.status.idle":"2024-11-

20T17:52:28.632968Z","shell.execute_reply.started":"2024-11-

20T17:52:28.479215Z","shell.execute_reply":"2024-11-

20T17:52:28.632018Z"}},"outputs":[{"name":"stdout","text":"Model Performance:\nRoot

Mean Square Error (RMSE): 1.3471\nMean Absolute Error (MAE): 0.9391\nR-squared

(R²):

3 0.6655\n","output_type":"stream"}],"execution_count":60},{"cell_type":"code","source":"f

rom xgboost import XGBRegressor\n\nxgb_model =

12 XGBRegressor(n_estimators=500, learning_rate=0.05, max_depth=6,

random_state=42)\nxgb_model.fit(xtrain.drop('SMILES', axis=1), ytrain)\nyprediction =

7 xgb_model.predict(xtest.drop('SMILES', axis=1))\n\nfrom sklearn.metrics import

mean_squared_error, r2_score\nRMSE = np.sqrt(mean_squared_error(ytest,

13 yprediction))\nR2 = r2_score(ytest, yprediction)\n\nprint(f\"RMSE: {RMSE:.4f}, R-

squared: {R2:.4f}\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-

11-20T17:52:28.634102Z","iopub.execute_input":"2024-11-

20T17:52:28.634361Z","iopub.status.idle":"2024-11-

20T17:52:28.995370Z","shell.execute_reply.started":"2024-11-

20T17:52:28.634336Z","shell.execute_reply":"2024-11-

20T17:52:28.994567Z"}},"outputs":[{"name":"stdout","text":"RMSE: 1.3273, R-squared:

3 0.6752\n","output_type":"stream"}],"execution_count":61},{"cell_type":"code","source":"f

rom sklearn.model_selection import GridSearchCV\nparam_grid = {\n 'n_estimators':

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 Page 155 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

1 [100, 200, 500],\n 'max_depth': [5, 10, 15],\n 'min_samples_split': [2, 5, 10],\n

1 'min_samples_leaf': [1, 2, 4]\n}\ngrid_search =

GridSearchCV(estimator=randomclassifer, param_grid=param_grid, cv=3, scoring='r2',

n_jobs=-1)\ngrid_search.fit(xtrain.drop('SMILES', axis=1), ytrain)\n\nbest_model =

grid_search.best_estimator_\nprint(\"Best Parameters:\",

grid_search.best_params_)","metadata":{"trusted":true,"execution":{"iopub.status.busy"

:"2024-11-20T17:52:28.998233Z","iopub.execute_input":"2024-11-

20T17:52:28.998491Z","iopub.status.idle":"2024-11-

20T17:55:25.766750Z","shell.execute_reply.started":"2024-11-

20T17:52:28.998465Z","shell.execute_reply":"2024-11-

1 20T17:55:25.765607Z"}},"outputs":[{"name":"stdout","text":"Best Parameters:

{'max_depth': 10, 'min_samples_leaf': 2, 'min_samples_split': 10, 'n_estimators':

6 500}\n","output_type":"stream"}],"execution_count":62},{"cell_type":"code","source":"fro

m sklearn.model_selection import cross_val_score\n\nscores =

cross_val_score(randomclassifer, xtrain.drop('SMILES', axis=1), ytrain, cv=5,

scoring='r2')\nprint(\"Cross-validated R² scores:\", scores)\nprint(\"Mean R²:\",

scores.mean())","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:55:25.768057Z","iopub.execute_input":"2024-11-

20T17:55:25.768349Z","iopub.status.idle":"2024-11-

20T17:55:45.243947Z","shell.execute_reply.started":"2024-11-

20T17:55:25.768319Z","shell.execute_reply":"2024-11-

20T17:55:45.243052Z"}},"outputs":[{"name":"stdout","text":"Cross-validated R² scores:

[0.68294328 0.65575583 0.645068 0.67530336 0.64612284]\nMean R²:

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 Page 156 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 0.6610386627686335\n","output_type":"stream"}],"execution_count":63},{"cell_type":"c

ode","source":"plt.scatter(data['MolWt'],y, label = 'data point')\nplt.title('data

analysis')\nplt.xlabel('moleculer weight of smiles')\nplt.ylabel('feature of

y')\nplt.legend()\nplt.show()","metadata":{"trusted":true,"execution":{"iopub.status.busy"

:"2024-11-20T17:55:45.245113Z","iopub.execute_input":"2024-11-

20T17:55:45.245476Z","iopub.status.idle":"2024-11-

20T17:55:45.561134Z","shell.execute_reply.started":"2024-11-

20T17:55:45.245437Z","shell.execute_reply":"2024-11-

2 20T17:55:45.560302Z"}},"outputs":[{"output_type":"display_data","data":{"text/plain":"<

Figure size 640x480 with 1

Axes>","image/png":"iVBORw0KGgoAAAANSUhEUgAAAj4AAAHHCAYAAAC/R1LgA

AAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjcuNSwgaHR0cHM6

Ly9tYXRwbG90bGliLm9yZy/xnp5ZAAAACXBIWXMAAA9hAAAPYQGoP6dpAABqJUl

EQVR4nO3deXhT1fY38G8SOtOmMylQaMskpcxYqCDzUEEuqJcrODBcREFABidwAl

QEr3pFRVFRwVdwuI4ISJF5sghSplpAKC0gtCAtbaGlU3LeP/pLbNoMJ2mSc5J8P8/T5

yHJyclqmnJW9157L4UgCAKIiIiIvIBS6gCIiIiIXIWJDxEREXkNJj5ERETkNZj4EBERkdd

g4kNEREReg4kPEREReQ0mPkREROQ1mPgQERGR12DiQ0RERF6DiQ8R2WThwo

VQKBRShyELubm5UCgUWL16tVPOHxcXh4kTJzrl3ETeiokPEbnMe++957QkgYhIjEZ

SB0BE3uO9995DZGQkRzFEOnXqFJRK/n1K5EhMfIiIZMrPz0/qEIg8Dv+UICKz9u7di1t

vvRX+/v5o1aoVPvjgA5PHrVq1CgMHDkR0dDT8/PyQmJiIFStWGB0TFxeH33//Hbt27Y

JCoYBCoUD//v0BAIWFhXjiiSfQsWNHNG7cGCEhIbjjjjtw9OhRUXGKeX19DHfeeSf27t

2L5ORk+Pv7IyEhAf/v//0/o+PsjWfVqlVQKBQ4fPhwvcdeeeUVqFQqXLx4EQBw+vRp3

HPPPdBoNPD390fz5s0xduxYFBcXG8Vbe3SsqqoKixYtQps2beDv74+IiAj06dMHW7Zs

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 Page 157 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

EfU+ERFHfIjIjOPHj2Po0KGIiorCwoULUV1djQULFqBJkyb1jl2xYgU6dOiAf/zjH2jUqBH

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NmDTZv3owtW7agQ4cOVp9v6+urVCqT5xEEwSHxqFQq3Hffffj2229RXl6OHTt24NKlS

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mzUN1dbXZ16moqMATTzyBZs2aISgoCD179sTOnTuNjtm3bx/69++PwMBAhIWFYdi

wYbh27RoA09MeXbp0wcKFC82+5oULF/Cvf/0LoaGhCA8Px6hRo5Cbm2t4XD/ltHjxYj

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wM3nzzTZNThWVlZfj3v/+N4OBgtGjRAh9++KHhMX037K5du0KhUKB///5m3xdLP7uJ

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Eydi5syZOH/+PBQKBeLi4kye49y5cxg5ciTCwsIQFBSEDh064KeffgIA7Ny5EwqFAps3

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6Me+65xyi+uvE2adIEgYGBSEhIMLpPP1JlzdGjR3Hjxg3D50Xv5s2bhvd17ty5eOihh/D

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+9++x53f/+979ISUnBnXfeicGDB6N3795o3749/P39RcfXqFEjvP322/jggw/QtGlTjBo1yu

Rx9vzsTNFqtZg+fTrat2+P1NRUtG3bFu+9955N57CFQqHATz/9hL59+2LSpElo27Ytxo

4di3PnzqFJkyZQqVQoKCjA+PHj0bZtW/zrX//CHXfcgUWLFjktJiJ7KYS6E/dERF6stLQU

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Ou9/vrrOHXqFHx9fdG9e3fs2bPHZT2yiMi1ONVFREREXoPFzUREROQ1mPgQERGR

12DiQ0RERF6DiQ8RERF5DSY+RERE5DWY+BAREZHXYOJDREREXoOJDxEREXk

NJj5ERETkNf4/At/HbDIi0r8AAAAASUVORK5CYII="},"metadata":{}}],"execution_count

2 ":64},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_c

6 ount":null},{"cell_type":"code","source":"import pandas as pd\nimport numpy as

np\nfrom sklearn.model_selection import train_test_split\nfrom sklearn.svm import

13 SVR\nfrom sklearn.metrics import mean_squared_error, r2_score\nimport

5 matplotlib.pyplot as plt\n\nxtrain, xtest, ytrain, ytest = train_test_split(x, y,

test_size=0.2, random_state=42)\n\n# Train a Linear SVM\nlinear_svr =

SVR(kernel='linear')\nlinear_svr.fit(xtrain.drop('SMILES',axis =1),

ytrain)\ny_pred_linear = linear_svr.predict(xtest.drop('SMILES',axis =1))\n\n\n#

Evaluate Linear SVM\nmse_linear = mean_squared_error(ytest,

y_pred_linear)\nr2_linear = r2_score(ytest, y_pred_linear)\nprint(f\"Linear SVM - Mean

Squared Error: {mse_linear:.4f}, R²:

2 {r2_linear:.4f}\")","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_ty

pe":"code","source":"pip install scikit-learn xgboost

matplotlib\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:59:19.218987Z","iopub.execute_input":"2024-11-

20T17:59:19.219792Z","iopub.status.idle":"2024-11-

20T17:59:28.221175Z","shell.execute_reply.started":"2024-11-

20T17:59:19.219745Z","shell.execute_reply":"2024-11-

8 20T17:59:28.220166Z"}},"outputs":[{"name":"stdout","text":"Requirement already

satisfied: scikit-learn in /opt/conda/lib/python3.10/site-packages (1.2.2)\nRequirement

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14 already satisfied: xgboost in /opt/conda/lib/python3.10/site-packages

11 (2.0.3)\nRequirement already satisfied: matplotlib in /opt/conda/lib/python3.10/site-

packages (3.7.5)\nRequirement already satisfied: numpy>=1.17.3 in

11 /opt/conda/lib/python3.10/site-packages (from scikit-learn) (1.26.4)\nRequirement

11 already satisfied: scipy>=1.3.2 in /opt/conda/lib/python3.10/site-packages (from scikit-

8 learn) (1.14.1)\nRequirement already satisfied: joblib>=1.1.1 in

/opt/conda/lib/python3.10/site-packages (from scikit-learn) (1.4.2)\nRequirement

8 already satisfied: threadpoolctl>=2.0.0 in /opt/conda/lib/python3.10/site-packages (from

8 scikit-learn) (3.5.0)\nRequirement already satisfied: contourpy>=1.0.1 in

8 /opt/conda/lib/python3.10/site-packages (from matplotlib) (1.2.1)\nRequirement already

satisfied: cycler>=0.10 in /opt/conda/lib/python3.10/site-packages (from matplotlib)

8 (0.12.1)\nRequirement already satisfied: fonttools>=4.22.0 in

/opt/conda/lib/python3.10/site-packages (from matplotlib) (4.53.0)\nRequirement

8 already satisfied: kiwisolver>=1.0.1 in /opt/conda/lib/python3.10/site-packages (from

8 matplotlib) (1.4.5)\nRequirement already satisfied: packaging>=20.0 in

8 /opt/conda/lib/python3.10/site-packages (from matplotlib) (21.3)\nRequirement already

satisfied: pillow>=6.2.0 in /opt/conda/lib/python3.10/site-packages (from matplotlib)

8 (10.3.0)\nRequirement already satisfied: pyparsing>=2.3.1 in

8 /opt/conda/lib/python3.10/site-packages (from matplotlib) (3.1.2)\nRequirement already

satisfied: python-dateutil>=2.7 in /opt/conda/lib/python3.10/site-packages (from

8 matplotlib) (2.9.0.post0)\nRequirement already satisfied: six>=1.5 in

/opt/conda/lib/python3.10/site-packages (from python-dateutil>=2.7->matplotlib)

(1.16.0)\nNote: you may need to restart the kernel to use updated

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6 packages.\n","output_type":"stream"}],"execution_count":17},{"cell_type":"code","sourc

e":"import pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

train_test_split\nfrom sklearn.preprocessing import StandardScaler\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, GradientBoostingRegressor, StackingRegressor,

VotingRegressor, BaggingRegressor\nfrom sklearn.tree import

9 DecisionTreeRegressor\nfrom sklearn.svm import SVR\nimport xgboost as xgb\nfrom

13 sklearn.metrics import mean_squared_error, r2_score\nimport matplotlib.pyplot as

plt\n\n# Assume 'data' is your DataFrame loaded from a CSV or another source\n# #

data = pd.read_csv('path_to_your_data.csv')\n\n# # Mock data for illustration; replace

with your actual data loading code\n# data = pd.DataFrame({\n# 'SMILES': ['C', 'CC',

'CCC', 'CCCC', 'CCCCC'],\n# 'Solubility': [0.1, -0.2, 0.3, -0.4, 0.5],\n# 'Feature1':

[1.2, 3.4, 5.6, 7.8, 9.0],\n# 'Feature2': [0.1, 0.2, 0.3, 0.4, 0.5]\n# })\n# correlations =

{'Feature1': 0.6, 'Feature2': 0.4, 'Other': 0.1}\n\n# Filtering features based on

correlations\nfeatures = [k for k, v in correlations.items() if abs(v) >= 0.4 and k !=

'Solubility']\nfeatures.append('SMILES')\n\nx = data[features]\ny =

5 data['Solubility']\nX_train, X_test, y_train, y_test = train_test_split(x, y, test_size=0.2,

random_state=42)\n\n# Scale the features (important for SVR and some other

10 models)\nscaler = StandardScaler()\nX_train_scaled =

10 scaler.fit_transform(X_train.drop('SMILES', axis=1))\nX_test_scaled =

scaler.transform(X_test.drop('SMILES', axis=1))\n\n# Initialize

models\nlinear_regressor = LinearRegression()\nrandom_forest =

10 RandomForestRegressor(n_estimators=200, random_state=42)\ndecision_tree =

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 Page 183 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=200, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=200, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Ensemble models using bagging, voting,

and stacking\nbagging_regressor_lr =

11 BaggingRegressor(base_estimator=linear_regressor, n_estimators=50,

random_state=42)\nbagging_regressor_dt =

11 BaggingRegressor(base_estimator=decision_tree, n_estimators=50,

random_state=42)\nbagging_regressor_svr = BaggingRegressor(base_estimator=svr,

11 n_estimators=50, random_state=42)\nvoting_regressor =

VotingRegressor(estimators=[\n ('lr', linear_regressor), ('rf', random_forest), ('dt',

decision_tree),\n ('xgb', xgboost_model), ('gb', gradient_boosting), ('svr',

svr)\n])\nstacking_regressor = StackingRegressor(\n estimators=[('lr',

linear_regressor), ('rf', random_forest), ('dt', decision_tree),\n ('xgb',

xgboost_model), ('gb', gradient_boosting), ('svr', svr)],\n

7 final_estimator=RandomForestRegressor(n_estimators=200,

4 random_state=42)\n)\n\n# Evaluate models\nmodels = {\n 'Random Forest':

random_forest,\n 'Decision Tree': decision_tree,\n 'XGBoost': xgboost_model,\n

'Gradient Boosting': gradient_boosting,\n 'Bagging (LR)': bagging_regressor_lr,\n

'Bagging (DT)': bagging_regressor_dt,\n 'Bagging (SVR)': bagging_regressor_svr,\n

5 'Stacking Regressor': stacking_regressor\n}\n\nresults = {}\nfor model_name, model in

models.items():\n model.fit(X_train_scaled, y_train)\n y_pred =

model.predict(X_test_scaled)\n mse = mean_squared_error(y_test, y_pred)\n r2 =

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4 r2_score(y_test, y_pred)\n results[model_name] = {'MSE': mse, 'R²': r2}\n

print(f\"{model_name} - Test MSE: {mse:.4f}, Test R²: {r2:.4f}\")\n\n# Optionally, add

13 visualization for results comparison if single-feature\nif X_train_scaled.shape[1] == 1:\n

plt.scatter(X_test_scaled, y_test, color='blue', label='True Data')\n

17 plt.scatter(X_test_scaled, y_pred, color='red', label='Predictions')\n plt.legend()\n

13 plt.title('Model Predictions')\n plt.xlabel('Feature')\n plt.ylabel('Solubility')\n

plt.show()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T17:59:29.432275Z","iopub.execute_input":"2024-11-

20T17:59:29.433003Z","iopub.status.idle":"2024-11-

20T18:01:33.904909Z","shell.execute_reply.started":"2024-11-

20T17:59:29.432967Z","shell.execute_reply":"2024-11-

20T18:01:33.904012Z"}},"outputs":[{"name":"stdout","text":"Linear Regression - Test

MSE: 3.0517, Test R²: 0.4374\nRandom Forest - Test MSE: 1.8179, Test R²:

0.6649\nDecision Tree - Test MSE: 2.9211, Test R²: 0.4615\nXGBoost - Test MSE:

1.9652, Test R²: 0.6377\nGradient Boosting - Test MSE: 1.6842, Test R²:

0.6895\nSVR - Test MSE: 1.8702, Test R²: 0.6552\nBagging (LR) - Test MSE: 3.0508,

Test R²:

3 0.4376\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

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7 warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (DT) - Test

MSE: 1.8403, Test R²:

3 0.6607\n","output_type":"stream"},{"name":"stderr","text":"/opt/conda/lib/python3.10/site

-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"Bagging (SVR) -

Test MSE: 1.8684, Test R²: 0.6556\nVoting Regressor - Test MSE: 1.7081, Test R²:

0.6851\nStacking Regressor - Test MSE: 1.7111, Test R²:

2 0.6846\n","output_type":"stream"}],"execution_count":18},{"cell_type":"code","source":"f

3 rom sklearn.base import clone\n\ndef sequential_meta_boosting(X_train, y_train,

X_test, y_test, base_models, final_model):\n # Container for base models that are

fitted\n trained_models = []\n \n # Initial features are just the original training

features\n current_train_features = X_train\n current_test_features = X_test\n\n #

Sequentially train base models and stack predictions\n for model in base_models:\n

# Clone the model to ensure it's fresh\n cloned_model = clone(model)\n

10 cloned_model.fit(current_train_features, y_train)\n

trained_models.append(cloned_model)\n \n # Generate predictions and use

these as new features\n train_predictions =

cloned_model.predict(current_train_features).reshape(-1, 1)\n test_predictions =

cloned_model.predict(current_test_features).reshape(-1, 1)\n \n # Stack

predictions to the feature set\n current_train_features =

np.hstack((current_train_features, train_predictions))\n current_test_features =

np.hstack((current_test_features, test_predictions))\n \n # Final model that

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5 combines all the predictions\n final_model.fit(current_train_features, y_train)\n

final_y_pred = final_model.predict(current_test_features)\n final_mse =

mean_squared_error(y_test, final_y_pred)\n final_r2 = r2_score(y_test,

final_y_pred)\n \n return final_mse, final_r2\n\n# Base models: Simplified list for

demonstration\nbase_models = [LinearRegression(),

7 RandomForestRegressor(n_estimators=50, random_state=42)]\n\n# Final model: Can

be any complex model, even another ensemble\nfinal_model =

11 GradientBoostingRegressor(n_estimators=200, random_state=42)\n\n# Call the

sequential_meta_boosting function\nmse, r2 =

3 sequential_meta_boosting(X_train_scaled, y_train, X_test_scaled, y_test,

base_models, final_model)\nprint(f\"Final Model MSE: {mse:.4f}, R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T18:03:28.958698Z","iopub.execute_input":"2024-11-

20T18:03:28.959467Z","iopub.status.idle":"2024-11-

20T18:03:32.469364Z","shell.execute_reply.started":"2024-11-

20T18:03:28.959434Z","shell.execute_reply":"2024-11-

20T18:03:32.468402Z"}},"outputs":[{"name":"stdout","text":"Final Model MSE: 2.0953,

R²:

3 0.6137\n","output_type":"stream"}],"execution_count":20},{"cell_type":"code","source":"\

n# Filtering features based on correlations\nfeatures = [k for k, v in correlations.items()

if abs(v) >= 0.1 and k != 'Solubility']\nfeatures.append('SMILES')\n\nx =

6 data[features]\ny = data['Solubility']\nX_train, X_test, y_train, y_test = train_test_split(x,

y, test_size=0.2,

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random_state=42)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-

11-20T18:22:05.252553Z","iopub.execute_input":"2024-11-

20T18:22:05.252893Z","iopub.status.idle":"2024-11-

20T18:22:05.262843Z","shell.execute_reply.started":"2024-11-

20T18:22:05.252862Z","shell.execute_reply":"2024-11-

20T18:22:05.261975Z"}},"outputs":[],"execution_count":35},{"cell_type":"code","source"

11 :"from sklearn.ensemble import AdaBoostRegressor, RandomForestRegressor\nfrom

sklearn.metrics import mean_squared_error, r2_score\nfrom sklearn.model_selection

20 import train_test_split\n\n# Sample data loading and preprocessing\n# data =

pd.read_csv('path_to_your_data.csv')\n# X = data.drop(columns=['target']) # Assume

6 'target' is the column to predict\n# y = data['target']\n\n\n# Define the RandomForest as

the base estimator\nbase_rf = RandomForestRegressor(n_estimators=100,

random_state=42)\n\n# AdaBoost with RandomForest\nada_boost_rf =

6 AdaBoostRegressor(base_estimator=base_rf, n_estimators=50, random_state=42,

6 learning_rate=1.0)\n\n# Train the AdaBoost

7 model\nada_boost_rf.fit(X_train.drop('SMILES', axis=1), y_train)\n\n# Predict and

evaluate\ny_pred = ada_boost_rf.predict(X_test.drop('SMILES', axis=1))\nmse =

7 mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test, y_pred)\n\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T18:22:05.859150Z","iopub.execute_input":"2024-11-

20T18:22:05.859895Z","iopub.status.idle":"2024-11-

20T18:24:46.584242Z","shell.execute_reply.started":"2024-11-

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 Page 188 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

20T18:22:05.859860Z","shell.execute_reply":"2024-11-

2 20T18:24:46.583199Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"MSE: 1.3050\nR²:

2 0.7594\n","output_type":"stream"}],"execution_count":36},{"cell_type":"code","source":"f

11 rom sklearn.ensemble import AdaBoostRegressor, RandomForestRegressor\nfrom

sklearn.metrics import mean_squared_error, r2_score\nfrom sklearn.model_selection

20 import train_test_split\n\n# Sample data loading and preprocessing\n# data =

pd.read_csv('path_to_your_data.csv')\n# X = data.drop(columns=['target']) # Assume

6 'target' is the column to predict\n# y = data['target']\n\n\n# Define the RandomForest as

the base estimator\nbase_rf = RandomForestRegressor(n_estimators=200,

random_state=42)\n\n# AdaBoost with RandomForest\nada_boost_rf =

6 AdaBoostRegressor(base_estimator=base_rf, n_estimators=50, random_state=42,

6 learning_rate=1.0)\n\n# Train the AdaBoost

7 model\nada_boost_rf.fit(X_train.drop('SMILES', axis=1), y_train)\n\n# Predict and

evaluate\ny_pred = ada_boost_rf.predict(X_test.drop('SMILES', axis=1))\nmse =

7 mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test, y_pred)\n\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T18:25:16.292215Z","iopub.execute_input":"2024-11-

20T18:25:16.292545Z","iopub.status.idle":"2024-11-

20T18:30:42.177717Z","shell.execute_reply.started":"2024-11-

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 Page 189 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

20T18:25:16.292516Z","shell.execute_reply":"2024-11-

2 20T18:30:42.176825Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"MSE: 1.3080\nR²:

6 0.7589\n","output_type":"stream"}],"execution_count":37},{"cell_type":"code","source":"\

nimport pandas as pd\nimport numpy as np\nfrom sklearn.model_selection import

1 train_test_split\nfrom sklearn.metrics import mean_squared_error, r2_score\nfrom

sklearn.linear_model import LinearRegression\nfrom sklearn.ensemble import

RandomForestRegressor, GradientBoostingRegressor, StackingRegressor,

10 AdaBoostRegressor\nfrom sklearn.tree import DecisionTreeRegressor\nfrom

sklearn.svm import SVR\nimport xgboost as xgb\n\n# Assuming data is already loaded

and preprocessed as you commented\n# non_numeric_columns = ['ID', '\n\n# Define

base models including a boosted RandomForest\nlinear_regressor =

17 LinearRegression()\nrandom_forest = RandomForestRegressor(n_estimators=300,

random_state=42)\nboosted_rf =

10 AdaBoostRegressor(base_estimator=RandomForestRegressor(n_estimators=100),

n_estimators=300, random_state=42)\ndecision_tree =

12 DecisionTreeRegressor(random_state=42)\nxgboost_model =

12 xgb.XGBRegressor(n_estimators=300, random_state=42)\ngradient_boosting =

GradientBoostingRegressor(n_estimators=300, random_state=42)\nsvr =

15 SVR(kernel='rbf', C=1.0, epsilon=0.1)\n\n# Combine base models in a Stacking

Regressor\nbase_models = [\n ('rf', random_forest),\n ('boosted_rf', boosted_rf),\n

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 Page 190 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

('dt', decision_tree),\n ('xgb', xgboost_model),\n ('gb',

gradient_boosting),\n]\n\nmeta_model =

10 GradientBoostingRegressor(n_estimators=100, random_state=42) # Meta-

10 model\nstacking_regressor = StackingRegressor(estimators=base_models,

final_estimator=meta_model)\n\n# Train the stacking

16 regressor\nstacking_regressor.fit(X_train.drop('SMILES', axis=1), y_train)\n\n#

Evaluate the stacking regressor\ny_pred =

stacking_regressor.predict(X_test.drop('SMILES', axis=1))\nmse =

7 mean_squared_error(y_test, y_pred)\nr2 = r2_score(y_test,

y_pred)\n\nprint(f\"\\nStacking Regressor Performance:\")\nprint(f\"MSE:

{mse:.4f}\")\nprint(f\"R²:

{r2:.4f}\")\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-11-

20T18:31:04.421922Z","iopub.execute_input":"2024-11-

20T18:31:04.422249Z","iopub.status.idle":"2024-11-

20T19:17:55.341302Z","shell.execute_reply.started":"2024-11-

20T18:31:04.422223Z","shell.execute_reply":"2024-11-

2 20T19:17:55.340338Z"}},"outputs":[{"name":"stderr","text":"/opt/conda/lib/python3.10/sit

e-packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

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 Page 191 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

2 packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

2 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n/opt/conda/lib/python3.10/site-

packages/sklearn/ensemble/_base.py:166: FutureWarning: `base_estimator` was

7 renamed to `estimator` in version 1.2 and will be removed in 1.4.\n

warnings.warn(\n","output_type":"stream"},{"name":"stdout","text":"\nStacking

Regressor Performance:\nMSE: 1.2979\nR²:

9 0.7607\n","output_type":"stream"}],"execution_count":38},{"cell_type":"code","source":"i

mport pandas as pd\nimport numpy as np\nimport xgboost as xgb\nimport shap\nfrom

4 sklearn.model_selection import train_test_split\nfrom sklearn.preprocessing import

22 StandardScaler, LabelEncoder, MinMaxScaler\n\n# Load your data\ndata =

pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n#

Preprocessing\nnon_numeric_columns = ['ID', 'Name', 'SMILES', 'InChI',

'InChIKey']\ndata = data.drop(columns=non_numeric_columns)\nlabel_encoder =

LabelEncoder()\ndata['Group'] = label_encoder.fit_transform(data['Group'])\n\nscaler =

StandardScaler()\ndata[['MolWt', 'TPSA']] = scaler.fit_transform(data[['MolWt',

'TPSA']])\nmin_max_scaler = MinMaxScaler()\ndata[['LabuteASA', 'TPSA']] =

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 Page 192 of 389 - Engrega de integridad Submission ID trn:oid:::1:3091084635

min_max_scaler.fit_transform(data[['LabuteASA', 'TPSA']])\n\n# Define features and

target\nX = data.drop(columns=['Solubility'])\ny = data['Solubility']\n\n# Split the

6 data\nX_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2,

random_state=42)\n\n# Create and train the model\nmodel =

10 xgb.XGBRegressor(n_estimators=100, learning_rate=0.1,

random_state=42)\nmodel.fit(X_train, y_train)\n\n# Create the SHAP

explainer\nexplainer = shap.Explainer(model)\nshap_values = explainer(X_test)\n\n#

Plot SHAP values\nshap.summary_plot(shap_values, X_test,

plot_type=\"bar\")\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2024-

11-24T13:48:04.046290Z","iopub.execute_input":"2024-11-

24T13:48:04.046881Z","iopub.status.idle":"2024-11-

24T13:48:13.464350Z","shell.execute_reply.started":"2024-11-

24T13:48:04.046805Z","shell.execute_reply":"2024-11-

2 24T13:48:13.463573Z"}},"outputs":[{"output_type":"display_data","data":{"text/plain":"<

Figure size 800x950 with 1

Axes>","image/png":"iVBORw0KGgoAAAANSUhEUgAAAxYAAAOsCAYAAADX7yC0

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lEQVR4nOzdeVTV1f7/8ddhUkQEZxGccEzIHI6iaThfk8Gch3JCc55yaLy3oux2r10zcyg

RZ82cygAH1HLKygFKSy2H0JzLCREVFTi/P/xxvh4PKPoBSXw+1mIt2Z/92Z/351Brndf

Ze3+OyWKxWAQAAAAABjjkdQEAAAAAHn0ECwAAAACGESwAAAAAGEawAAAAA

GAYwQIAAACAYQQLAAAAAIYRLAAAAAAYRrAAAAAAYBjBAgAAAIBhBAsgF82cOV

M3b97M6zIAAAByHcECAAAAgGEECwAAAACGESwAAAAAGEawAAAAAGAYwQIA

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AACAYQQLAAAAAIYRLAAAAAAYRrAAAAAAYBjBAgAAAIBhBAsAAAAAhhEsAAAA

ABhGsAAAAABgGMECAAAAgGEECwAAAACGESwAAAAAGEawAAAAAGAYwQIAA

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3 adata":{}}],"execution_count":1},{"cell_type":"code","source":"import pandas as

pd\nimport numpy as np\nimport xgboost as xgb\nimport shap\nfrom

sklearn.model_selection import train_test_split\nfrom sklearn.preprocessing import

StandardScaler, LabelEncoder, MinMaxScaler\nimport matplotlib.pyplot as plt\n\n#

22 Load your data\ndata = pd.read_csv('/kaggle/input/solublity/chi.csv')\n\n#

Preprocessing\nnon_numeric_columns = ['ID', 'Name', 'SMILES', 'InChI',

'InChIKey']\ndata = data.drop(columns=non_numeric_columns)\nlabel_encoder =

LabelEncoder()\ndata['Group'] = label_encoder.fit_transform(data['Group'])\n\nscaler =

StandardScaler()\ndata[['MolWt', 'TPSA']] = scaler.fit_transform(data[['MolWt',

'TPSA']])\nmin_max_scaler = MinMaxScaler()\ndata[['LabuteASA', 'TPSA']] =

min_max_scaler.fit_transform(data[['LabuteASA', 'TPSA']])\n\n# Define features and

target\nX = data.drop(columns=['Solubility'])\ny = data['Solubility']\n\n# Split the

6 data\nX_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2,

random_state=42)\n\n# Create and train the model\nmodel =

10 xgb.XGBRegressor(n_estimators=100, learning_rate=0.1,

random_state=42)\nmodel.fit(X_train, y_train)\n\n# Create the SHAP explainer and

calculate SHAP values\nexplainer = shap.Explainer(model)\nshap_values =

11 explainer(X_test)\n\n# Save the mean absolute SHAP values for each feature to a

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CSV file\nshap_sum = np.abs(shap_values.values).mean(axis=0)\nfeature_importance

= pd.DataFrame(list(zip(X.columns, shap_sum)), columns=['Feature', 'SHAP

Importance'])\nfeature_importance.sort_values(by='SHAP Importance',

ascending=False, inplace=True)\nfeature_importance.to_csv('feature_importance.csv',

index=False)\n\n# Plotting the SHAP values with a scatter plot to show impact on

model output\nshap.summary_plot(shap_values, X_test)\n\n# Scatter plot for feature

importance\nplt.figure(figsize=(10, 6))\nplt.title('Feature Importance

Plot')\nplt.bar(feature_importance['Feature'], feature_importance['SHAP

Importance'])\nplt.xlabel('Features')\nplt.ylabel('Mean |SHAP value| (impact on model

2 output)')\nplt.xticks(rotation=90)\nplt.tight_layout()\nplt.show()\n","metadata":{"trusted":t

rue,"execution":{"iopub.status.busy":"2024-11-

24T13:53:39.222541Z","iopub.execute_input":"2024-11-

24T13:53:39.222928Z","iopub.status.idle":"2024-11-

24T13:53:41.856308Z","shell.execute_reply.started":"2024-11-

24T13:53:39.222895Z","shell.execute_reply":"2024-11-

4 24T13:53:41.855429Z"}},"outputs":[{"output_type":"display_data","data":{"text/plain":"<

Figure size 800x950 with 2

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