jaypmorgan/DGNNs

Domain-informed graph neural networks: a quantum chemistry case study

Domain-informed Graph Neural Networks

A collection of augmented models presented in 'Domain-informed graph neural networks: a quantum chemistry case study'. This collection includes the adapted/augmented versions of:

• MPNN (https://github.com/priba/nmp_qc)
• SchNet (https://github.com/atomistic-machine-learning/schnetpack)
• DimeNet++ (https://github.com/pyg-team/pytorch_geometric/tree/master/torch_geometric)

This repository contains all the potential augmentations one could apply to GNNs, such as:

• Specialised Message Production
• Specialised Weighted Message
• Specialised Update Function
• Auxiliary Predictions