Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation

1 code implementation • NeurIPS 2023 • Wengong Jin, Siranush Sarkizova, Xun Chen, Nir Hacohen, Caroline Uhler

Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching and interpret its log-likelihood as binding affinity.

Denoising Drug Discovery