A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation

<div>The generation of multiple SMILES for estradiol. The original SMILES is “CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O” that is randomly selected from the ESOL dataset. Here, it is shown the randomly generated 10 SMILES sequences for estradiol molecule.</div>

Computational Intelligence and Neuroscience

fig2

Figure 2

Figure 2: A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation 