Preprint

Element Interaction Manifolds for Systematic Analysis of Geometric Representations in Protein–Ligand Recognition

Preprint introducing EIM for systematic geometric analysis of protein–ligand recognition and binding affinity prediction.

Alireza Shahi Masud Rana Duc Nguyen

Multi-level, multi-body atomic interaction graphs for machine learning-based prediction of protein-ligand binding energies

Introduces GMI-Score, a multi-level multi-body graph model that improves protein-ligand binding affinity prediction and robustness.

Tram Le Huy Vo Nhat HM. Nguyen Binh T. Nguyen Duc Nguyen