Open-source RXN models

Try the RXN for Chemistry models directly on your laptop, here a list of all the published models with links.

Molecular Transformer reaction prediction

• Original Molecular Transformer (GitHub - pschwllr/MolecularTransformer, models, ACS Central Science publication)

Single Step Retrosynthesis

• A single step transformer model trained on the public USPTO 50k dataset Single step model USPTO 50k

RXNMapper (atom-mapping)

• RXNMapper ALBERT model (Science Advances publication)

Fingerprints

• Fingerprint models (Nature Machine Intelligence publication)

Classification

• USPTO 1k TPL model (Nature Machine Intelligence publication)

RXN yield prediction models

• Trained models (Machine Learning: Science and Technology publication)

RXN API

More models are available through the RXN API repository.