MolGN

Molecular Graph Networks - a work in progress from the Frost group.

Built on MolecularGraph.jl and Lux.jl.

Prior work / see also

https://github.com/CarloLucibello/GraphNeuralNetworks.jl - many models implemented, on top of flux

https://github.com/Chemellia/AtomicGraphNets.jl - specialised to crystal graph CNN, on top of flux, inspired in part by CarloLucibello's package

https://github.com/FluxML/GeometricFlux.jl - generalised to Bronsteins Geometric generalisation

https://github.com/SimonEnsemble/graph-kernel-SVM-for-toxicity-of-pesticides-to-bees - graph kernel SVM, but written as a compact code rather than package