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binghong-ml / retro_star

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
MIT License
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Dataset splits #13

Closed aielawady closed 3 years ago

aielawady commented 3 years ago

Hello! Thank you for your work and for sharing the code.

I can't find the train/dev/test sets used in the paper. Is there a link to the splits or a script to reproduce the same sets to train the single step model?

binghong-ml commented 3 years ago

Hi, thanks for your interest in our work!

Retro* assumes a well-trained one-step model. It can be arbitrarily trained using your own data.

Or you can our provided data here: https://www.dropbox.com/sh/39a7wo0k26r5lld/AAAdineUgbu_NRSxEwaQwg7Ea?dl=0

aielawady commented 3 years ago

Thank you!