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Saturday, November 17, 2018

Update-AI Chemical Reaction Prediction

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. ... "



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