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vsomnath / graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
https://arxiv.org/abs/2006.07038
MIT License
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Code enhancement #8

Closed queliyong closed 1 year ago

queliyong commented 1 year ago

Hi, At the "Limitations" part of the paper, "We leave it to future work to extend the model to realize a single reactant from multiple synthons". Is there any publication or code for this enhancement work to refer to? Thanks a lot.

vsomnath commented 1 year ago

Hi, as far as I am aware, this recent work attempts to do so - https://arxiv.org/pdf/2209.13178.pdf and addresses some drawbacks of GraphRetro, especially the low accuracies for higher k in a very elegant way. But I don't think the code for the same is available yet.