Geometric multi-color message passing graph neural networks for blood–brain barrier permeability prediction
Trung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang‐Guo Zhan, Duc Duy Nguyen · Molecular Systems Design & Engineering · 2025
We introduce GMC-MPNN, a novel 3D-aware graph neural network that models long-range geometric interactions to capture spatial atomic relationships, setting a new state-of-the-art performance for predicting blood–brain barrier permeability.