Ml Pipeline

ML Pipeline

Machine learning for scientific research. Venv: source /Users/zhangmingda/clawd/.venv/bin/activate

Pipeline Overview

Data → Clean → Features → Split → Train → Evaluate → Interpret → Report

Model Selection Guide

Standard Pipeline

import numpy as np
import pandas as pd
from sklearn.model_selection import train_test_split, cross_val_score, GridSearchCV
from sklearn.preprocessing import StandardScaler, LabelEncoder
from sklearn.metrics import classification_report, confusion_matrix, roc_auc_score
from sklearn.ensemble import RandomForestClassifier, GradientBoostingClassifier
from sklearn.linear_model import LogisticRegression
from sklearn.pipeline import Pipeline

# 1. Preprocessing
X = df.drop('target', axis=1)
y = df['target']
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=42, stratify=y)

# 2. Pipeline with scaling
pipe = Pipeline([
    ('scaler', StandardScaler()),
    ('model', RandomForestClassifier(random_state=42))
])

# 3. Cross-validation
scores = cross_val_score(pipe, X_train, y_train, cv=5, scoring='roc_auc')
print(f"CV AUC: {scores.mean():.3f} ± {scores.std():.3f}")

# 4. Hyperparameter tuning
param_grid = {
    'model__n_estimators': [100, 300, 500],
    'model__max_depth': [5, 10, None],
    'model__min_samples_leaf': [1, 5, 10]
}
grid = GridSearchCV(pipe, param_grid, cv=5, scoring='roc_auc', n_jobs=-1)
grid.fit(X_train, y_train)

# 5. Evaluation
y_pred = grid.predict(X_test)
print(classification_report(y_test, y_pred))
print(f"Test AUC: {roc_auc_score(y_test, grid.predict_proba(X_test)[:,1]):.3f}")

Feature Importance & Explainability

# Built-in importance (tree models)
importances = grid.best_estimator_.named_steps['model'].feature_importances_
feat_imp = pd.Series(importances, index=X.columns).sort_values(ascending=False)

# SHAP values (model-agnostic)
# pip install shap
import shap
explainer = shap.TreeExplainer(model)
shap_values = explainer.shap_values(X_test)
shap.summary_plot(shap_values, X_test)

Unsupervised Learning

from sklearn.cluster import KMeans, DBSCAN
from sklearn.decomposition import PCA
from sklearn.manifold import TSNE

# PCA
pca = PCA(n_components=0.95)  # retain 95% variance
X_pca = pca.fit_transform(X_scaled)
print(f"Components: {pca.n_components_}, Explained variance: {pca.explained_variance_ratio_.cumsum()[-1]:.3f}")

# K-Means with elbow method
inertias = [KMeans(n_clusters=k, random_state=42).fit(X_scaled).inertia_ for k in range(2, 11)]

# t-SNE visualization
X_tsne = TSNE(n_components=2, random_state=42, perplexity=30).fit_transform(X_scaled)

Reporting ML Results in Papers

Always include:

1. Dataset description (size, features, class balance)
2. Preprocessing steps
3. Model selection rationale
4. Cross-validation strategy (k-fold, stratified, leave-one-out)
5. Hyperparameter search space and method
6. Multiple metrics (accuracy, precision, recall, F1, AUC)
7. Comparison with baselines
8. Feature importance / model interpretation
9. Confidence intervals or statistical tests on performance
10. Code/data availability statement

Tips

• Always use stratified splits for imbalanced data
• Report multiple metrics, not just accuracy
• Compare against simple baselines (majority class, mean prediction)
• Use nested CV for unbiased performance estimation
• Check for data leakage (especially with time series)
• Document random seeds for reproducibility