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
Deep Learning Reaction Prediction with PyTorch
In this blogpost I’ll show how to predict chemical reactions with a sequence to sequence network based on LSTM cells. It’s the same principle as IBM’s RXN
Better Deep Learning Neural Networks with SMILES Enumeration of Molecular Data
The process of expanding an otherwise limited dataset in order to more efficiently train a neural network is known as Data Augmentation For images there have been
Teaching Computers Molecular Creativity
Neural Networks are interesting algorithms, but sometimes also a bit spooky. In this blog post I explore the possibilities for teaching the neural networks to generate completely