Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics

Here is a great article about AtomAtom Mapping with Deep Learning!
https://chemrxiv.org/articles/Unsupervised_Attention-Guided_Atom-Mapping/12298559
The author use attention method and train model for reaction mapping. AAM is important technology but there are few tools to do it.

The author shared their code! Thanks. I have interest the code. So I installed the code and used the package. Following code is almost same as original code but reactions are different.

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The model can annotate complex multi component ‘Ugi’ reaction. But failed to map simple Diels Alder reaction and Claisen Rearrangement.

I would like to test more reactions for evaluate the model. It seems very useful for me.

And now I’m reading the article. Thanks for sharing nice code and article!

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Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

One thought on “Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics

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