IBM RXN for Chemistry: AI web service for predicting chemical reactions(rxn.res.ibm.com)
rxn.res.ibm.com
IBM RXN for Chemistry: AI web service for predicting chemical reactions
https://rxn.res.ibm.com/
3 comments
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...
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...
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?
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?