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The Blog is a collection of News, Blog posts, technical tips and tricks and other writings from my sphere of interest.
- Esben Jannik Bjerrum

Dec

SMILES enumeration and vectorization for Keras

Girl smiling and holding molecule

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 Keras. Doing the vectorization on-demand saves disk space for vectorized objects so that massive datasets can be used, on the potential cost of some training speed depending on GPU/CPU/Dataset Size/Network Size. The cost is largest for small datasets and small networks.

Cheers

Esben Jannik Bjerrum

 


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