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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,000

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1

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Theoretical and Computational Chemistry

Working Paper

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

Version 1 posted 11 May 2020

605

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1

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

884

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3

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,016

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Exploring graph traversal algorithms in graph-based molecular generation

Rocío Mercado, Esben Bjerrum, Ola Engkvist

Version 2 posted 20 September 2021

1,209

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Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

Version 1 posted 21 December 2021

414

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 24 August 2020

2,586

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1

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Theoretical and Computational Chemistry

Working Paper

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,158

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1

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Theoretical and Computational Chemistry

Working Paper

Python-Based Interactive RDKit Molecule Editing with rdEditor

Esben Jannik Bjerrum, Kovas Palunas, Janosch Menke

Version 1 posted 06 March 2024

804

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1

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Theoretical and Computational Chemistry

Working Paper

Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting

Esben Jannik Bjerrum

Version 1 posted 10 April 2024

276

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31 results in Esben Bjerrum in Authors: Esben Bjerrum

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Transformer Neural Network for Structure Constrained Molecular Optimization

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Exploring graph traversal algorithms in graph-based molecular generation

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Graph Networks for Molecular Design

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Python-Based Interactive RDKit Molecule Editing with rdEditor

Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting

31 results in Authors: Esben Bjerrum