Posts Tagged ‘Cheminformatics’

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

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 ...