Esben Jannik Bjerrum
Esben Jannik Bjerrum
Principal Scientist, Odyssey Therapeutics
Verified email at - Homepage
Cited by
Cited by
SMILES enumeration as data augmentation for neural network modeling of molecules
EJ Bjerrum
arXiv preprint arXiv:1703.07076, 2017
A de novo molecular generation method using latent vector based generative adversarial network
O Prykhodko, SV Johansson, PC Kotsias, J Arús-Pous, EJ Bjerrum, ...
Journal of Cheminformatics 11, 1-13, 2019
Randomized SMILES strings improve the quality of molecular generative models
J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 11, 1-13, 2019
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
S Genheden, A Thakkar, V Chadimová, JL Reymond, O Engkvist, ...
Journal of cheminformatics 12 (1), 70, 2020
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks
PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum
Nature Machine Intelligence 2 (5), 254-265, 2020
Chemformer: a pre-trained transformer for computational chemistry
R Irwin, S Dimitriadis, J He, EJ Bjerrum
Machine Learning: Science and Technology 3 (1), 015022, 2022
Graph networks for molecular design
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
Machine Learning: Science and Technology 2 (2), 025023, 2021
Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders
EJ Bjerrum, B Sattarov
Biomolecules 8 (4), 131, 2018
SMILES-based deep generative scaffold decorator for de-novo drug design
J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ...
Journal of cheminformatics 12, 1-18, 2020
De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping
B Sattarov, II Baskin, D Horvath, G Marcou, EJ Bjerrum, A Varnek
Journal of chemical information and modeling 59 (3), 1182-1196, 2019
Molecular generation with recurrent neural networks (RNNs)
EJ Bjerrum, R Threlfall
arXiv preprint arXiv:1705.04612, 2017
Data augmentation of spectral data for convolutional neural network (CNN) based deep chemometrics
EJ Bjerrum, M Glahder, T Skov
arXiv preprint arXiv:1710.01927, 2017
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
A Thakkar, T Kogej, JL Reymond, O Engkvist, EJ Bjerrum
Chemical science 11 (1), 154-168, 2020
Retrosynthetic accessibility score (RAscore)–rapid machine learned synthesizability classification from AI driven retrosynthetic planning
A Thakkar, V Chadimová, EJ Bjerrum, O Engkvist, JL Reymond
Chemical science 12 (9), 3339-3349, 2021
Molecular optimization by capturing chemist’s intuition using deep neural networks
J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 13, 1-17, 2021
Applications of deep-learning in exploiting large-scale and heterogeneous compound data in industrial pharmaceutical research
L David, J Arús-Pous, J Karlsson, O Engkvist, EJ Bjerrum, T Kogej, ...
Frontiers in pharmacology 10, 1303, 2019
Design, synthesis, and pharmacology of a highly subtype-selective GluR1/2 agonist,(RS)-2-amino-3-(4-chloro-3-hydroxy-5-isoxazolyl) propionic acid (Cl-HIBO)
EJ Bjerrum, AS Kristensen, DS Pickering, JR Greenwood, B Nielsen, ...
Journal of medicinal chemistry 46 (11), 2246-2249, 2003
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
V Fialková, J Zhao, K Papadopoulos, O Engkvist, EJ Bjerrum, T Kogej, ...
Journal of Chemical Information and Modeling 62 (9), 2046-2063, 2021
AI-assisted synthesis prediction
S Johansson, A Thakkar, T Kogej, E Bjerrum, S Genheden, T Bastys, ...
Drug Discovery Today: Technologies 32, 65-72, 2019
Transformer-based molecular optimization beyond matched molecular pairs
J He, E Nittinger, C Tyrchan, W Czechtizky, A Patronov, EJ Bjerrum, ...
Journal of cheminformatics 14 (1), 18, 2022
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