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
Building a simple QSAR model using a feed forward neural network in PyTorch
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 Keras as a stand-alone is now no longer active developed, but are instead now
Master your molecule generator 2. Direct steering of conditional recurrent neural networks (cRNNs)
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
Learn how to make a jupyter notebook widget for annotation of atom properties
Not so long ago Greg Landrum published a blog post with an example of how the SVG rendering from RDKit in a jupyter notebook can be
Never do these mistakes when comparing regression models
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
rdEditor: An open-source molecular editor based using Python, PySide2 and RDKit
At the RDKit UGM 2018 in Cambridge I made a lightning talk where I show cased rdEditor. I’ve wanted to write a bit about it for some
New Site
To better support the change from company to blog site, the webpage theme has been updated and the historic blog posts transferred automatically. I have not yet
Wildcard Pharmaceutical Consulting will be Closed
Yesterday I moved the 300 km from Copenhagen in Denmark to Göteborg in Sweden. And today I started my new job as a Scientist at AstraZeneca. Sometimes a chapter of life must be closed to open a new and my new role is not compatible with continuing working as CEO and
Learn how to improve SMILES based molecular autoencoders with heteroencoders
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
Deep Chemometrics: Deep Learning for Spectroscopy
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