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    • Esben Jannik Bjerrum
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    • Esben Jannik Bjerrum

Building a simple SMILES based QSAR model with LSTM cells in PyTorch

esbenbjerrum/ June 6, 2020

Last blog-post I showed how to use PyTorch to build a feed forward neural network model for molecular property prediction (QSAR: Quantitative structure-activity relationship). RDKit was used

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This blog is a collection of useful information and code examples from from my professional sphere of interests: Cheminformatics and deep learning for chemistry and drug discovery. The opinions and examples are my own and in no way related to former or current employers. Many of the historic posts were written while I was a CEO of Wildcard Pharmaceutical Consulting. The company was voluntarily closed by the end of 2018, but there may be references left in the posts in case you wonder.

Esben Jannik Bjerrum, Chemthusiast and Drug Discovery AI practitioner

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