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Academich / reagents

Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
https://doi.org/10.1039/D2SC06798F
MIT License
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Question of how to obtain "reaxys_test_full_nice_classes.csv"? #3

Closed GWwangshuo closed 1 year ago

GWwangshuo commented 1 year ago

Thanks for your nice work. We are currently following this work and trying to reimplement some of your experimental results. Since Reaxys data is not allowed to be publicly shared, could you please share with us the reaction ids which comprise your test dataset? That will be greatly helpful. Thanks a lot.

Academich commented 1 year ago

Sure! Reaction IDs are provided in the file "reaction_ids_reaxys.txt" together with trained models at https://drive.google.com/drive/folders/1weP5wG_wzd9qb3RVnCz0JjyB-TJF-5yQ