Alexey K. Shaytan

Hybrid Approach to Protein–Protein Complex Affinity Prediction Based on Language Models and Molecular Dynamics

HyBind-NN is developed, a multimodal graph neural network that integrates protein language models (PLMs) with 3D structural and dynamic datasets to predict protein–protein and protein–peptide affinity, and it is demonstrated that combining ESM-2 sequence embeddings with precise 3D Voronoi spatial geometry enables accurate affinity predictions across diverse structural datasets.