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.
· Journal of Chemical Informat... · 0 citations