Posts Tagged ‘AI’

Dec

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 heteroencoders I've previously written about molecular generators based on long short-term memory recurrent neural networks (LSTM-RNNs). The networks learn rules about how SMILES strings ...

Feb

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 network was however not systematically optimized, but merely put together with a few manually selected hyper parameters. Hyper parameters are understood as the parameters which are not tuned by the data ...

Jan

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 space by using a deep learning neural autoencoder, by testing some of the newer tools based on neural networks which has shown promising results. ...