Awesome

VAE-Molecular-Generation

• Ref paper: Automatic chemical design using a data-driven continuous representation of molecules - 2018
• Epoch vs. Train loss
  <img src="https://github.com/tuantla80/VAE-Molecular-Generation/blob/main/test/Epoch%20vs.%20Training%20loss.png" width="500" height="360">
• Note 1: Generated SMILES from this model is tested with RDkit library to know whether or not it is a valid SMILES.
  I observed that the percentage of valid generated SMILES from this model is very low (<0.5%)
  A good generated SMILES for dug discovery is more important than the percentage of valid generated SMILES,
  but the model itself cannot guarantee that the valid generated SMILES is a good candidate.
  It indicated the limitation of the model for using in production.
• Note 2: In the next repository, the VAE model combined with Reinforcement Learning will be implemented and
  hopefully, it can generate SMILES better than this model.