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

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
Last blog-post I showed how to use PyTorch to build a feed forward neural network model for molecular property prediction (QSAR: Quantitative structure-activity relationship). RDKit was used
UPDATE: Be sure to check out the follow-up to this post if you want to improve the model: Learn how to improve SMILES based molecular autoencoders with
The SMILES enumeration code at GitHub has been revamped and revised into an object for easier use. It can work in conjunction with a SMILES iterator object
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