Missed this, well worth a look
Talk by Teodoro Laino (Chemistry, Technical)
"Artificial Intelligence for Chemical Reaction Predictions: IBM RXN for Chemistry” from IBM ... Exploring the nearly endless chemical space Chem. Sci., 2018, 9, 6091-6098v ...
" ... Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. We treat reaction prediction as a machine translation problem between SMILES strings of reactants-reagents and the products. We show that a multi-head attention ... "
Freely available now: research.ibm.com/ai4chemistry
The first, FREE AI web service for predicting chemical reactions. ... "
#RXNFORCHEMISTRY
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