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
I have been writing a lot about how to use SMILES together with deep learning architectures such as RNNs and LSTM networks to perform various cheminformatic and
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
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
Not so long ago Greg Landrum published a blog post with an example of how the SVG rendering from RDKit in a jupyter notebook can be
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
The film Inception with Leonardo Di Caprio is about dreams in dreams, and gave rise to the meme “We need to go deeper”. The title has also
Excel is widely used in businesses all over the world and can be used for many diverse tasks due to the flexibility of the program. I’ve been
One of the more popular blog post based on monthly visitors is the old Create a Simple Object Oriented GUIDE GUI in MatLAB, but since I don’t