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TwoFold: Highly accurate structure and affinity prediction for protein-ligand complexes from sequences

Publication Type
Journal Name
The International Journal of High Performance Computing Applications
Publication Date
Online 1st
Online 1st

We describe our development of ab initio protein-ligand binding pose prediction models based on transformers and binding affinity prediction models based on the neural tangent kernel (NTK). Folding both protein and ligand, the TwoFold models achieve efficient and quality predictions matching state-of-the-art implementations while additionally reconstructing protein structures. Solving NTK models points to a new use case for highly optimized linear solver benchmarking codes on HPC.