Inner- and Outer Recursive Neural Networks for Chemoinformatics
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Inner- and Outer Recursive Neural Networks for Chemoinformatics

This software repository contains two types of recursive neural networks implemented in Tensorflow and Keras for molecular property predictions based on SMILES: inner- and outer recursive neural networks. Both types of models can be trained to predict properties like e.g., aqueous solubility, melting points or toxicity of molecules. While both models can solve the same problems, their inner workings are vastly different.

General Information

Both packages require either Python 2 or Python 3 and Tensorflow or Theano. They can both operate on GPUs and also in a CPU-only mode.