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

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
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
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
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
Previously I wrote about how to use the xlwings project to get RDKit functionality directly in Excel. Well, it wasn’t that directly as there were some intermediate
Excel is widely used in businesses all over the world and can be used for many diverse tasks due to the flexibility of the program. I’ve been
Can children fold proteins? During the summer holidays I volunteered to hold a workshop about protein folding at the summer camp for Gifted Children Denmark. The idea
One of the more popular blog post based on monthly visitors is the old Create a Simple Object Oriented GUIDE GUI in MatLAB, but since I don’t
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
In another blog post I demonstrated how to build a deep neural network with Keras in Python to model some toxicity dataset from the Tox21 challenge. The