mol-property-predictor / src /evaluate.py
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import numpy as np
from sklearn.metrics import roc_auc_score, mean_squared_error, r2_score
def evaluate_classifier(y_true, y_prob):
"""Evaluate binary classifier."""
auc = roc_auc_score(y_true, y_prob)
return {'roc_auc': round(auc, 4)}
def evaluate_regressor(y_true, y_pred):
"""Evaluate regression model."""
rmse = np.sqrt(mean_squared_error(y_true, y_pred))
r2 = r2_score(y_true, y_pred)
return {
'rmse': round(rmse, 4),
'r2': round(r2, 4)
}