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
Learn how to teach your computer to "See" Chemistry: Free Chemception models with RDKit and Keras
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
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
Tune your deep tox neural network with free tools
In another blog post I demonstrated how to build a deep neural network with Keras in Python to model some toxicity dataset from the Tox21 challenge. The
A deep Tox21 neural network with RDKit and Keras
I found some interesting toxicology datasets from the Tox21 challenge, and wanted to see if it was possible to build a toxicology predictor using a deep neural
A deeper look into chemical space with neural autoencoders
In the last blogpost the battle tested principal components analysis (PCA) was used as a dimensionality reduction tool. This time we’ll take a deeper look into chemical
Molecular neural network models with RDKit and Keras in Python
Neural networks are interesting models underlying much of the newest AI applications and algorithms. Recent advances in training algorithms and GPU enabled code together with publicly available
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