Blog

Dec

I've previously written about molecular generators based on long short-term memory recurrent neural networks (LSTM-RNNs). The networks learn rules about how SMILES strings of molecules are formatted and are then able to create novel SMILES following the same rules by iterating through the characters. The results are "creative" computers that can ...

Dec

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 that give on-the-fly enumeration and vectorization for training of SMILES based Recurrent Neural Network (RNN) models of molecules for ...

Nov

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 given name to the Inception networks used by Google in their Inception network. I recently stumbled across two interesting ...

Nov

Cheminformatics in Excel part 2: RDKit4Excel

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 VBA code that XLwings automatically added. It later turned out that there could be troubles with sharing workbooks and the continuous update of internal ...

Nov

Yesterday I was the external examiner at Khanhvi Tran's Master thesis defense. She had been working on upgrading the SmartCYP program from version 2.4 to 3.0, together with her supervisors Associate Professor Lars Olsen, Ph.D student Marco Montefiori  and Professor Flemming Steen Jørgensen. The program predicts site of metabolism (SOM) on ...

Aug

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 doing a fair deal of Excel templates over the years to solve an array of very different tasks. I’ve also ...

Jul

Can children fold proteins?

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 was to let interested children and teenagers try the foldit game. The foldit game is a prime example of

Jul

Mads Glahder

Today Mads Glahder starts as an Intern at Wildcard Pharmaceutical Consulting. Mads is very enthusiastic about machine learning and will work with a deep learning project utilizing chemical information. He has experience with chemometrics, multivariate statistics, MATLAB and Python programming from the masters thesis he did at the Chemometrics and Analytical Technology section at Copenhagen university. Mads ...

Jun

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 program MATLAB at the moment, I thought it could be nice by making an update about how this could be done ...

May

A few weeks ago I completed the 16 week "Neural Networks for Machine Learning" on-line course from University of Montreal to deepen my understanding of Artificial Neural Networks and their fascinating properties. The course is taught by Professor, Geoffrey Hinton, which is one of the grand old men in ...