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Machine learning model to identify gut microbiome-derived metabolites as potential biomarkers of autism spectrum disorder: a pilot study.

Code ↔ Paper

4 matches between paragraphs of the paper and lines of its authors' code, computed by the harvester (lexical-v1). Click a colored paragraph or line to see its counterpart.

The 4 matches
  1. [1] § Results ↔ Metabolites-Based Classifier for Species-Over 25.ipynb, lines 181–234 · score 0.63 · ROC AUC score, confusion matrices, F1 Score, accuracy, ASD
  2. [2] § Results ↔ Metabolites-Based Classifier for Species-Under 25.ipynb, lines 184–237 · score 0.63 · ROC AUC score, confusion matrices, F1 Score, accuracy, ASD
  3. [3] § Methods ↔ Metabolites-Based Classifier for Species-Over 25.ipynb, lines 181–234 · score 0.62 · ROC AUC score, F1 score, sensitivity, precision, accuracy, classification
  4. [4] § Methods ↔ Metabolites-Based Classifier for Species-Under 25.ipynb, lines 184–237 · score 0.62 · ROC AUC score, F1 score, sensitivity, precision, accuracy, classification

Paper

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The authors' code

Jupyter notebook · 379 lines · 9.3 KB · MIT · 2 matches

  1. # %%
  2. import pandas as pd
  3. import matplotlib.pyplot as plt
  4. import seaborn as sns
  5. from src.metabolome.metabolome_extractor import MetabolomeExtractor
  6. # %% [markdown]
  7. # # Extract Metabolites
  8. # %%
  9. df = pd.read_csv('data/all_species_asd_epi_health.csv')
  10. # %%
  11. df.head()
  12. # %%
  13. run_ids = list(df.run_id.unique())
  14. # %%
  15. len(run_ids)
  16. # %%
  17. bacteria_files_map = pd.read_csv('data/microbes_files_map_for_gmrepo2.csv')
  18. metabolome_extractor = MetabolomeExtractor(bacteria_files_map)
  19. # %%
  20. bacteria_files_map[bacteria_files_map.name == 'Bacillus atrophaeus']['files'].tolist()
  21. # %%
  22. bacteria_files_map
  23. # %%
  24. all_data = None
  25. index = 0
  26. for run_id in run_ids:
  27. index += 1
  28. print(index, '/', len(run_ids))
  29. temp = df[df.run_id == run_id]
  30. metabolites_df = metabolome_extractor.compute_metabolites_restrictive(temp)
  31. if metabolites_df is None:
  32. continue
  33. metabolites_df['project_id'] = temp.iloc[0].project_id
  34. metabolites_df['run_id'] = temp.iloc[0].run_id
  35. metabolites_df['host_age'] = temp.iloc[0].host_age
  36. metabolites_df['sex'] = temp.iloc[0].sex
  37. metabolites_df['BMI'] = temp.iloc[0].BMI
  38. metabolites_df['country'] = temp.iloc[0].country
  39. metabolites_df['phenotype'] = temp.iloc[0].phenotype
  40. if all_data is None:
  41. all_data = metabolites_df.copy()
  42. else:
  43. all_data = pd.concat([all_data, metabolites_df.copy()])
  44. # %%
  45. temp
  46. # %%
  47. len(all_data.run_id.unique())
  48. # %%
  49. all_data.to_csv('data/all_species_metabolites_asd_epi_health_restrictive.csv', index=False)
  50. # %% [markdown]
  51. # # Pivoting data
  52. # %%
  53. import pandas as pd
  54. import numpy as np
  55. import matplotlib.pyplot as plt
  56. from sklearn.model_selection import train_test_split
  57. from sklearn.ensemble import RandomForestClassifier
  58. from sklearn.metrics import classification_report, confusion_matrix, roc_auc_score
  59. from sklearn.metrics import ConfusionMatrixDisplay
  60. # %%
  61. df = pd.read_csv('data/all_species_metabolites_asd_epi_health_restrictive.csv')
  62. # %%
  63. df.head()
  64. # %%
  65. all_metabolites = list(df.metabolite.unique())
  66. # %%
  67. len(all_metabolites)
  68. # %%
  69. run_ids = list(df.run_id.unique())
  70. # %%
  71. individuals = []
  72. i = 0
  73. for run_id in run_ids:
  74. i += 1
  75. print(i,'/', len(run_ids))
  76. individual = []
  77. temp = df[df.run_id == run_id]
  78. individual.append(temp.iloc[0]['run_id'])
  79. individual.append(temp.iloc[0]['project_id'])
  80. individual.append(temp.iloc[0]['host_age'])
  81. individual.append(temp.iloc[0]['sex'])
  82. individual.append(temp.iloc[0]['BMI'])
  83. individual.append(temp.iloc[0]['country'])
  84. individual.append(temp.iloc[0]['phenotype'])
  85. for metabolite in all_metabolites:
  86. bacter = temp[temp.metabolite == metabolite]
  87. if len(bacter) == 0:
  88. individual.append(0)
  89. else:
  90. individual.append(bacter.iloc[0]['relative_abundance'])
  91. individuals.append(individual)
  92. individual
  93. # %%
  94. columns = ['run_id', 'project_id', 'host_age', 'sex', 'BMI', 'country','phenotype'] + all_metabolites
  95. columns
  96. # %%
  97. final_df = pd.DataFrame(individuals, columns=columns)
  98. final_df.head()
  99. # %%
  100. final_df.to_csv('data/df_metabolites_species_restrictive.csv', index=False)
  101. # %% [markdown]
  102. # # The Classifier
  103. # %%
  104. df = pd.read_csv('data/df_metabolites_species_extensive.csv')
  105. df.head()
  106. # %%
  107. df = df[df.host_age >= 25]
  108. # %%
  109. df.phenotype.unique()
  110. # %%
  111. len(df), len(df[df.phenotype == 'health']), len(df[df.phenotype == 'ASD'])
  112. # %%
  113. df.host_age.hist()
  114. # %%
  115. #df[df.phenotype == 'health'].host_age.hist()
  116. df[df.phenotype == 'ASD'].host_age.hist()
  117. # %%
  118. df.country.hist(xrot=90)
  119. # %%
  120. #df[df.phenotype == 'health'].country.hist(xrot=90)
  121. df[df.phenotype == 'ASD'].country.hist(xrot=90)
  122. # %%
  123. df[df.phenotype == 'ASD'].host_age.hist()
  124. # %%
  125. df[df.phenotype == 'ASD'].country.hist(xrot=90)
  126. # %%
  127. len(df)
  128. # %%
  129. len(df[df.phenotype == 'ASD'])
  130. # %%
  131. n_models = round(len(df[df.phenotype == 'health'])/len(df[df.phenotype == 'ASD']))
  132. n_models
  133. # %%
  134. dfs = []
  135. for i in range(n_models):
  136. dfs.append(pd.concat([df[df.phenotype == 'ASD'], df[df.phenotype == 'health'].sample(len(df[df.phenotype == 'ASD']), random_state=41)]))
  137. # %%
  138. all_metabolites = df.columns[7:]
  139. # %%
  140. feature_importances = []
  141. accuracies = []
  142. specificities = []
  143. sensitivities = []
  144. precisions = []
  145. f1_scores = []
  146. roc_auc_scores = []
  147. all_test = []
  148. all_pred = []
  149. all_probs = []
  150. from statistics import mean
  151. for df in dfs:
  152. X = df[all_metabolites]
  153. y = df.phenotype
  154. X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.33)
  155. clf = RandomForestClassifier(n_estimators=300, max_depth=20, random_state=42)
  156. clf.fit(X_train, y_train)
  157. y_pred = clf.predict(X_test)
  158. y_prob = [ x[0] for x in clf.predict_proba(X_test)]
  159. all_test.extend(y_test)
  160. all_pred.extend(y_pred)
  161. all_probs.extend(y_prob)
  162. tp, fn, fp, tn = confusion_matrix(y_test, y_pred).ravel()
  163. accuracy = (tp+tn)/(tp+fn+fp+tn)
  164. specificity = tn/(tn+fp)
  165. sensitivity = tp/(tp+fn)
  166. precision = tp/(tp+fp)
  167. f1_score = (2*tp)/(2*tp+fp+fn)
  168. roc_auc_score_value = roc_auc_score([int(x) for x in (y_test == 'ASD').tolist()], y_prob)
  169. print('Accuracy:',accuracy, '%')
  170. print('Specificity:',specificity, '%')
  171. print('Sensitivity:',sensitivity, '%')
  172. print('Precision:',precision, '%')
  173. print('F1 Score:',f1_score, '%')
  174. print('ROC AUC score:', roc_auc_score_value)
  175. accuracies.append(accuracy)
  176. specificities.append(specificity)
  177. sensitivities.append(sensitivity)
  178. precisions.append(precision)
  179. f1_scores.append(f1_score)
  180. roc_auc_scores.append(roc_auc_score_value)
  181. importances = clf.feature_importances_
  182. std = np.std([tree.feature_importances_ for tree in clf.estimators_], axis=0)
  183. forest_importances = pd.DataFrame(zip(importances,std), index=all_metabolites, columns=['importance', 'std'])
  184. #forest_importances = forest_importances[forest_importances.importance >= forest_importances.importance.quantile(0.99)]
  185. feature_importances.append(forest_importances)
  186. #sensitivity, specificity, precision, F1-score, ROC-AUC
  187. print("accuracy:", "mean:", mean(accuracies), "std:", np.std(accuracies))
  188. print("specificity:", "mean:", mean(specificities), "std:", np.std(specificities))
  189. print("sensitivity:", "mean:", mean(sensitivities), "std:", np.std(sensitivities))
  190. print("precision:", "mean:", mean(precisions), "std:", np.std(precisions))
  191. print("f1 score:", "mean", mean(f1_scores), "std:", np.std(f1_scores))
  192. print("ROC AUC score:", "mean", mean(roc_auc_scores), "std:", np.std(roc_auc_scores))
  193. # %%
  194. print(classification_report(all_test, all_pred))
  195. # %%
  196. ConfusionMatrixDisplay.from_predictions(all_test, all_pred, normalize='true')
  197. # %%
  198. from sklearn.metrics import roc_curve, roc_auc_score
  199. import matplotlib.pyplot as plt
  200. y_true = [ 1 if x=='ASD' else 0 for x in all_test]
  201. # y_true: true binary labels (0 or 1)
  202. # y_proba: predicted probabilities for the positive class
  203. fpr, tpr, thresholds = roc_curve(y_true, all_probs)
  204. roc_auc = roc_auc_score(y_true, all_probs)
  205. plt.figure()
  206. plt.plot(fpr, tpr, label='ROC curve (area = %0.2f)' % roc_auc)
  207. plt.plot([0, 1], [0, 1], 'r--') # Diagonal line (random classifier)
  208. plt.xlim([0.0, 1.0])
  209. plt.ylim([0.0, 1.05])
  210. plt.xlabel('False Positive Rate')
  211. plt.ylabel('True Positive Rate')
  212. plt.title('Receiver Operating Characteristic (ROC)')
  213. plt.legend(loc="lower right")
  214. plt.show()
  215. # %%
  216. roc_auc
  217. # %%
  218. df3 = pd.concat(feature_importances)
  219. df3 = df3.groupby(df3.index).mean()
  220. len(df3)
  221. # %%
  222. forest_importances = df3[df3.importance >= df3.importance.quantile(0.95)]
  223. # %%
  224. len(forest_importances)
  225. # %%
  226. print('\n'.join(forest_importances.index.tolist()))
  227. # %%
  228. fig, ax = plt.subplots()
  229. forest_importances.importance.plot.bar(ax=ax, figsize=(15,5))
  230. ax.set_title("Feature importances using MDI")
  231. ax.set_ylabel("Mean decrease in impurity")
  232. fig.tight_layout()
  233. # %%
  234. list(forest_importances.index)
  235. # %% [markdown]
  236. # # Shap Explainer
  237. # %%
  238. feature_importances = []
  239. accuracies = []
  240. from statistics import mean
  241. for df in dfs:
  242. X = df[all_metabolites]
  243. y = df.phenotype
  244. X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.33, random_state=42)
  245. clf = RandomForestClassifier(n_estimators=300, max_depth=20, random_state=0)
  246. clf.fit(X_train, y_train)
  247. y_pred = clf.predict(X_test)
  248. accuracy = sum(y_pred == y_test)/len(y_test)*100
  249. print('Accuracy:',accuracy, '%')
  250. accuracies.append(accuracy)
  251. shap_values = explainer.shap_values(X_test)
  252. feature_importances.append(shap_values)
  253. print("mean accuracy", mean(accuracies), '%')
  254. # %%
  255. feature_importances = np.array(feature_importances)
  256. # %%
  257. shap_values = feature_importances.mean(axis=0)
  258. # %%
  259. shap.summary_plot([shap_values[:,:,0], shap_values[:,:,1]], X_test, max_display=40, plot_type='bar')
  260. # %%
  261. df_important_features = df[list(forest_importances.index) + ['phenotype']].groupby('phenotype').mean()
  262. # %%
  263. df_important_features.head()
  264. # %%
  265. ratios = []
  266. for column in df_important_features.columns:
  267. ratios.append(np.log10(df_important_features.loc['ASD', column]/df_important_features.loc['health', column]))
  268. # %%
  269. df_t = pd.DataFrame(ratios).T
  270. # %%
  271. df_t.columns = df_important_features.columns
  272. # %%
  273. df_t
  274. # %%
  275. ratio = df_t.T
  276. # %%
  277. ratio
  278. # %%
  279. ratio.replace([np.inf, -np.inf], np.nan, inplace=True)
  280. # %%
  281. ratio
  282. # %%
  283. ratio.dropna(how="all", inplace=True)
  284. # %%
  285. ratio
  286. # %%
  287. ratio.columns = ['ratio']
  288. # %%
  289. ratio
  290. # %%
  291. ratio[(ratio.ratio > 0)].plot.bar()
  292. # %%
  293. ratio[(ratio.ratio > 0) & (ratio.ratio < 300)].plot.bar()
  294. # %%
  295. ratio[ratio.ratio < 0].plot.bar()
  296. # %%
  297. ratio.plot.bar(figsize=(15,5))
  298. # %%

Metabolites-Based Classifier for Species-Over 25.ipynb at commit a88e78e, under MIT · at the source

Overview

Authors: Silvia Babolin1, Roberto Enea2, Mariagrazia Cicala3, Daniele Di Giovanni3, Luigi Mazzone1,4, Leonardo Emberti Gialloreti3
  1. Child Neurology and Psychiatry Unit, Department of Wellbeing of Mental and Neurological, Dental and Sensory Organ Health, Policlinico Tor Vergata Hospital, Viale Oxford,00133 Rome, Italy
  2. IMME Research Centre, Via San Francesco d’Assisi 20, 81100 Caserta, Italy
  3. Department of Biomedicine and Prevention, University of Rome Tor Vergata,Via Montpellier 1, 00133 Rome, Italy
  4. Systems Medicine Department, University of Rome Tor Vergata,via Montpellier 1, 00133 Rome, Italy
Journal: BMC psychiatry, volume 26, issue 1, article 622
Dates: received 15 July 2025; accepted 7 May 2026; published online 8 June 2026
Type: Research article · Language: English
License: CC BY-NC-ND
Identifiers: DOI 10.1186/s12888-026-08178-8 · PMID 42260510 · PMCID PMC13471347 · OpenAlex W7163911025
Open access: gold, a free copy (OpenAlex)
Status: code verified
Categories: genetics / omics (modality), human (organism), autism (population), clinical / translational (subfield)
Methods: Machine learning, Statistics
Keywords: Autism, Autism spectrum disorder, Gut microbiome, ASD microbiome, Metabolome, ASD biomarker, Machine learning, Brain–gut axis
MeSH: Autism Spectrum Disorder*, Gastrointestinal Microbiome*, Machine Learning*, Biomarkers, Child, Female, Humans, Male, Pilot Projects (* major topic)
Topic: Gut microbiota and health (Molecular Biology, Biochemistry, Genetics and Molecular Biology), according to OpenAlex
Citations: not cited yet (Europe PMC); 97 references in the paper

Abstract

The abstract is not reproduced here: the paper's license (CC BY-NC-ND) does not allow it. Read it in the paper, at the publisher or on Europe PMC.

Repository

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dec0der0b/IMPC

License: MIT
State: the link answers, verified on 27 September 2026
Evidence: files inventoried
Commit: a88e78ed5649f065bce53f065dae12593c8f7a64, 28 November 2025
Languages: Python (9), Jupyter (3)
Size: 33 files, 12 scripts
Software Heritage: not archived
Found in: “Data availability”
Holds: README, license file, environment (requirements.txt), tests, 3 notebooks
Not found: CITATION.cff, continuous integration, documentation
Tools: pandas (8 files), Matplotlib (3 files), NumPy (3 files), scikit-learn (3 files), seaborn (3 files)
Availability: 1 check, the latest on 27 September 2026: the link answers
  • 27 September 2026: the link answers
14 files

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  • it says that the data are available on request

Read it in the paper: doi.org/10.1186/s12888-026-08178-8.

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Version 1, 27 September 2026: the first record

Recorded: type, language, journal, volume, issue, pages, dates, 6 authors, 8 keywords, 9 MeSH terms, 89 references.

Cite

This paper

Babolin, S., Enea, R., Cicala, M., Di Giovanni, D., Mazzone, L., & Emberti Gialloreti, L. (2026). Machine learning model to identify gut microbiome-derived metabolites as potential biomarkers of autism spectrum disorder: a pilot study. BMC psychiatry, 26(1), 622. https://doi.org/10.1186/s12888-026-08178-8

BibTeX

@article{babolin2026machine,
author = {Babolin, Silvia and Enea, Roberto and Cicala, Mariagrazia and Di Giovanni, Daniele and Mazzone, Luigi and Emberti Gialloreti, Leonardo},
title = {{Machine learning model to identify gut microbiome-derived metabolites as potential biomarkers of autism spectrum disorder: a pilot study}},
journal = {BMC psychiatry},
year = {2026},
month = jun,
volume = {26},
number = {1},
pages = {622},
publisher = {BMC},
issn = {1471-244X},
doi = {10.1186/s12888-026-08178-8},
url = {https://doi.org/10.1186/s12888-026-08178-8},
pmid = {42260510},
pmcid = {PMC13471347}
}

RIS

TY - JOUR
AU - Babolin, Silvia
AU - Enea, Roberto
AU - Cicala, Mariagrazia
AU - Di Giovanni, Daniele
AU - Mazzone, Luigi
AU - Emberti Gialloreti, Leonardo
TI - Machine learning model to identify gut microbiome-derived metabolites as potential biomarkers of autism spectrum disorder: a pilot study
T2 - BMC psychiatry
J2 - BMC Psychiatry
PY - 2026
DA - 2026/06/08
VL - 26
IS - 1
SP - 622
SN - 1471-244X
PB - BMC
DO - 10.1186/s12888-026-08178-8
UR - https://doi.org/10.1186/s12888-026-08178-8
LA - en
ER -

CSL-JSON

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"type": "article-journal",
"title": "Machine learning model to identify gut microbiome-derived metabolites as potential biomarkers of autism spectrum disorder: a pilot study",
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"author": [
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"family": "Babolin",
"given": "Silvia"
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{
"family": "Enea",
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{
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"container-title-short": "BMC Psychiatry",
"volume": "26",
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"language": "en",
"issued": {
"date-parts": [
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2026,
6,
8
]
]
}
}

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