
IBM RXN for Chemistry: AI web service for predicting chemical reactions - rbanffy
https://rxn.res.ibm.com/
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code4tee
Computer based chemistry (modeling of molecules and reactions) is nothing new.
It seems (although not clear from the site) that this is some sort of ML-based
“reaction prediction” algorithm based on pattern matching of known reactions
vs modeling the electrons in drawn molecules which would—-from a chemistry
perspective—-be a much better way to approach the problem.

Is this just IBM throwing another “hey everybody look we did some machine
learning” thing at the wall and hoping it sticks or is there real scientific
advancement here in computational chemistry?

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tgaudin
Indeed, we used machine learning to predict reactions. DFT and molecular
dynamics are much more computationally expensive (magnitude of ~10^4s) whereas
here you can predict a reaction in less than a sec.

Obviously we are not the only one working on this topic, but our approach is
pretty flexible and general. Compared to other approaches, we handle
stereochemistry (graph methods are struggling with that) and we don't require
data with atom mapping for training.

The research behind the approach has been published in a peer reviewed journal
if you want more details:
[https://pubs.rsc.org/en/Content/ArticleLanding/2018/SC/C8SC0...](https://pubs.rsc.org/en/Content/ArticleLanding/2018/SC/C8SC02339E#!divAbstract)

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otp124
The landing page looks nice, but I'm curious how well it works. Has anyone on
here used this or participated in a private beta?

