Planet ChemoinformaticsThe performance of generative models based on SMILES is much improved compared to the early days when only 5-20% of the SMILES generated would be considered valid. In the previous post, an RNN was able to achieve ~96% valid SMILES. Is it possible to increase this still further via post-hoc correction, and if so, is this a good idea? As a strawman, let's consider a simple approach to ensure that a
