Posts Tagged ‘Deep Learning’

Dec

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 of molecules are formatted and are then able to create novel SMILES following the same rules by iterating through the characters. The results are "creative" computers that can ...

Dec

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 that give on-the-fly enumeration and vectorization for training of SMILES based Recurrent Neural Network (RNN) models of molecules for ...

Nov

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 novel drug like molecules. I have experimented for some time with recurrent neural networks with the LSTM architecture. In short, recurrent neural networks differ from more traditional feed forward neural networks because they do ...