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Overfitting in predictive modeling is often caused by poor validation and data issues, not just complexity. This study identifies common pitfalls and offers guidelines for trustworthy, generalizable models.

Keywords:
ChemometricsCross-validationFeature selectionHyperparameter tuningOverfittingReproducibilityValidation

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Area of Science:

  • Machine Learning
  • Predictive Modeling
  • Data Science

Background:

  • Overfitting is a significant challenge in predictive modeling, leading to poor generalization.
  • It's often misattributed solely to model complexity, masking other critical issues.

Purpose of the Study:

  • To identify overlooked causes of overfitting beyond model complexity.
  • To provide practical guidelines for robust validation and trustworthy predictive models.

Main Methods:

  • Analysis of common practices contributing to overfitting.
  • Examination of data leakage and biased model selection.
  • Review of publication pressures leading to overoptimization.

Main Results:

  • Inadequate validation strategies are a primary driver of overfitting.
  • Data preprocessing flaws and biased selection inflate apparent accuracy.
  • Publication incentives can encourage result-driven overoptimization.

Conclusions:

  • Addressing validation, preprocessing, and selection biases is crucial for reliable models.
  • Researchers need practical guidelines to ensure model trustworthiness and generalizability.
  • This work provides a blueprint for reproducible and robust predictive modeling.