chebai/resgated-aug-chebi25_v252

A Residual-gated GCN (augmented molecule structure) trained on the ChEBI25 (v252) dataset with the ChEB-AI Graph library (v1.2.0).

This repository includes the PyTorch Lightning checkpoint for the model as well as the configuration files and library version used for training.

For details about the architecture, see

Khedekar, Aditya Ganesh: "Integrating Chemical Knowledge into Graph Neural Networks." (Master's Thesis, Otto-von-Guericke University Magdeburg, 2026).