I have been writing a lot about how to use SMILES together with deep learning architectures such as RNNs and LSTM networks to perform various cheminformatic and

I have been writing a lot about how to use SMILES together with deep learning architectures such as RNNs and LSTM networks to perform various cheminformatic and
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
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 Keras as a stand-alone is now no longer active developed, but are instead now
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
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
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
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
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
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
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