reaction-fingerprints topic

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (ht...

rxn4chemistry

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

mjwen

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

mjwen