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    • Esben Jannik Bjerrum
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    • About Cheminformania
    • Esben Jannik Bjerrum

Building a simple QSAR model using a feed forward neural network in PyTorch

Esbenbjerrum/ May 1, 2020

In my previous blogposts I’ve entirely been using Keras for my neural networks. Keras as a stand-alone is now no longer active developed, but are instead now

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Never do these mistakes when comparing regression models

Esbenbjerrum/ August 25, 2019

Some time ago I stumbled upon some work by Patrick Walters which shows that correlation coefficients have a rather large standard error when the sample sets sizes

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SMILES enumeration and vectorization for Keras

Esben Jannik Bjerrum/ December 1, 2017

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

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Peeking into the chemical space using free tools

Esben Jannik Bjerrum/ December 19, 2016

As covered before, chemical space is huge. So it could be nice if this multidimensional molecular space could be reduced and visualized to get an idea about

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