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Monique Horn

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Aug 2026

To ML-Predict or Not to ML-Predict: The Impact of Machine Learning-Predicted Protein Structures on FEP Accuracy and Data Augmentation.

It is demonstrated that predictive variation in micro and macro conformational states─rather than the structural source─governs predictive reliability, underscoring the need for careful validation when integrating ML-derived structures into FEP workflows.

Parker Dryja, Morné Muller, Monique Horn et al. · 0 citations

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