Edge-Aware Graph Attention Networks for Interpreting Biophysical Mechanisms from Molecular Dynamics Simulations
Mohd Ahsan, Chinmai Pindi, L. Rodríguez, Paaras Shah, Giulia Palermo
This paper introduces edge-aware graph attention networks to interpret biophysical mechanisms from molecular dynamics simulations, showing improved prediction and communication network analysis.
bioRxiv · Oct 14, 2026 · PreprintBiophysics