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
Tag Archives: AI
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 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