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    • Esben Jannik Bjerrum
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    • About Cheminformania
    • Esben Jannik Bjerrum

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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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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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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Deep Chemometrics: Deep Learning for Spectroscopy

Esben Jannik Bjerrum/ May 26, 2018

During my postdoc project at the Chemometrics and Analytical Technology section at Copenhagen University I worked with modeling of spectroscopical data with PLS models. Chemometrics is “the

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Master your molecule generator: Seq2seq RNN models with SMILES in Keras

Esben Jannik Bjerrum/ December 14, 2017

UPDATE: Be sure to check out the follow-up to this post if you want to improve the model: Learn how to improve SMILES based molecular autoencoders with

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Learn how to teach your computer to "See" Chemistry: Free Chemception models with RDKit and Keras

Esben Jannik Bjerrum/ November 28, 2017

The film Inception with Leonardo Di Caprio is about dreams in dreams, and gave rise to the meme “We need to go deeper”. The title has also

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Better Deep Learning Neural Networks with SMILES Enumeration of Molecular Data

Esben Jannik Bjerrum/ March 23, 2017

The process of expanding an otherwise limited dataset in order to more efficiently train a neural network is known as Data Augmentation For images there have been

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Teaching Computers Molecular Creativity

Esben Jannik Bjerrum/ November 7, 2016

Neural Networks are interesting algorithms, but sometimes also a bit spooky. In this blog post I explore the possibilities for teaching the neural networks to generate completely

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Machine Learning optimization of Smina cross docking accuracy

Esben Jannik Bjerrum/ May 19, 2016

In the two previous blog posts Ligand docking with Smina and Never use re-docking for …, it was demonstrated how easy it is to dock a small ligand

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