Using neural networks to predict outcomes of organic chemistry


To address this we asked ourselves, can we use deep learning and artificial intelligence to predict reactions of organic compounds? Using SMILES, this molecule is translated into BrCCOC1OCCCC1. Credit: IBM The secret behind our tool is what is called a simplified molecular-input line-entry system or SMILES. SMILES represents a molecule as a sequence of character. We trained our model using an openly available chemical reaction dataset, which correspond to 1 million patent reactions.


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