DUW-MGCA: A Dynamic Uncertainty-Weighted Multi-Granularity Coattention Framework for Protein–Ligand Interaction Prediction from Hybrid QM/MD Data

values of 0.979 kcal/mol, 0.823 kcal/mol, and 0.931, respectively, and achieving lower calibration metrics with expected calibration error (0.475) and negative log-likelihood (1.398). The method achieves an inference time of about 1 min per complex on a single GPU, balancing high accuracy with acceptable computational overhead.