Search Results for author: Esben Jannik Bjerrum

Found 8 papers, 4 papers with code

Autonomous Drug Design with Multi-Armed Bandits

no code implementations4 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.

Multi-Armed Bandits

Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders

no code implementations25 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.

Drug Discovery

DeepIEP: a Peptide Sequence Model of Isoelectric Point (IEP/pI) using Recurrent Neural Networks (RNNs)

1 code implementation27 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.

Position

Data Augmentation of Spectral Data for Convolutional Neural Network (CNN) Based Deep Chemometrics

2 code implementations5 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.

Data Augmentation

Molecular Generation with Recurrent Neural Networks (RNNs)

no code implementations12 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.

Drug Discovery

SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

4 code implementations21 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.

Data Augmentation

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