rxn4chemistry / rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

https://rxn4chemistry.github.io/rxnfp/

rxn4chemistry/rxnfp Issues

RXNFP
Updated a month ago
reactionid to reactioncode or name
Closed 3 years ago4
Higher Python version compatibility
Updated 10 months ago1
Bugs in batch generation of fingerprints by rxnfp
Closed a year ago
Using "bert_ft" as a starting point to further training
Updated a year ago
Reaction fingerprint store in Database
Updated 2 years ago2
About models in the original 'model' folders
Updated 2 years ago
Fine-tuning BERT for reaction classification doesn't work on GPU
Closed 3 years ago6
Can't get USPTO 1k TPL dataset
Closed 3 years ago1
Finetuning of the fingerprint model
Closed 3 years ago1
script launch_buchwald_hartwig_training.py hangs
Closed 3 years ago6
tmap issue
Closed 3 years ago1
Error When Generating Fingerprints
Closed 3 years ago8
during the import transformer no SAVE_STATE_WARNING
Closed 3 years ago3
Simpletransformers version/set up
Closed 4 years ago2
Check transformers compatibility
Closed 4 years ago