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    • Esben Jannik Bjerrum
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    • Esben Jannik Bjerrum

Non-conditional De Novo molecular Generation with Transformer Encoders

Esbenbjerrum/ May 13, 2021

We’ve known since 2016 that LSTM networks can be used to generate novel and valid SMILES strings of novel molecules after being trained on a dataset of

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Master your molecule generator 2. Direct steering of conditional recurrent neural networks (cRNNs)

Esbenbjerrum/ November 12, 2019

Long time ago in a GPU far-far away, the deep learning rebels are happy. They have created new ways of working with chemistry using deep learning technology

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Learn how to improve SMILES based molecular autoencoders with heteroencoders

Esben Jannik Bjerrum/ October 4, 2018

Earlier I wrote a blog post about how to build SMILES based autoencoders in Keras. It has since been a much visited page, so the topic seems

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