GNN

A Chemist's Glossary of Neural Network and GNN Training Terms

The training words are steps in one loop. This note defines each one on a 1,000-molecule example, from the batch count and the loss to message passing and a scaffold split.

Oct 24, 2026

A History of Graph Neural Networks in Drug Discovery

From fingerprints and QSAR to 3D attention-based models operating on protein-ligand complexes: how graph neural networks reshaped computational drug discovery.

Dec 14, 2024

Getting Started with Graph Neural Networks for Protein–Ligand Complexes Using DGL

A practical, beginner-friendly introduction to the Deep Graph Library (DGL) and how to use it to featurize protein–ligand complexes for machine learning in drug discovery.

Aug 7, 2024