SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

@article{Bjerrum2017SMILESEA,
  title={SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules},
  author={Esben Jannik Bjerrum},
  journal={CoRR},
  year={2017},
  volume={abs/1703.07076}
}
Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures a one to one correspondence between SMILES string and molecule. Here the fact that multiple SMILES represent the same molecule is explored as a technique for data augmentation of a molecular QSAR dataset modeled by a long short term memory (LSTM) cell based… CONTINUE READING
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