We’ve known since 2016 that LSTM networks can be used to generate novel and valid SMILES strings of novel molecules after being trained on a dataset of
Master your molecule generator 2. Direct steering of conditional recurrent neural networks (cRNNs)
Long time ago in a GPU far-far away, the deep learning rebels are happy. They have created new ways of working with chemistry using deep learning technology
Learn how to improve SMILES based molecular autoencoders with heteroencoders
Earlier I wrote a blog post about how to build SMILES based autoencoders in Keras. It has since been a much visited page, so the topic seems