no code implementations • 22 Oct 2022 • Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Raquel López-Ríos de Castro
Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties.
no code implementations • 4 Jul 2022 • Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Recent developments in artificial intelligence and automation support a new drug design paradigm: autonomous drug design.
1 code implementation • Machine Learning: Science and Technology 2022 • Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Jannik Bjerrum
We also improve on existing approaches for a molecular optimisation task and show that Chemformer can optimise on multiple discriminative tasks simultaneously.
Ranked #4 on Single-step retrosynthesis on USPTO-50k
no code implementations • 25 Jun 2018 • Esben Jannik Bjerrum, Boris Sattarov
It is further explored to what extent translating between different chemical representations influences the latent space similarity to the SMILES strings or circular fingerprints.
1 code implementation • 27 Dec 2017 • Esben Jannik Bjerrum
The isoelectric point (IEP or pI) is the pH where the net charge on the molecular ensemble of peptides and proteins is zero.
2 code implementations • 5 Oct 2017 • Esben Jannik Bjerrum, Mads Glahder, Thomas Skov
Deep learning methods are used on spectroscopic data to predict drug content in tablets from near infrared (NIR) spectra.
no code implementations • 12 May 2017 • Esben Jannik Bjerrum, Richard Threlfall
The potential number of drug like small molecules is estimated to be between 10^23 and 10^60 while current databases of known compounds are orders of magnitude smaller with approximately 10^8 compounds.
4 code implementations • 21 Mar 2017 • Esben Jannik Bjerrum
The network trained with the augmented dataset shows better performance on a test set when compared to a model built with only one canonical SMILES string per molecule.