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26 results in Authors: Esben Jannik Bjerrum

Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

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

Version 1 posted 31 August 2020

854

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Theoretical and Computational Chemistry

Working Paper

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 25 November 2020

1,132

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Theoretical and Computational Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 December 2020

722

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Citations

Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,361

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Citations

Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Version 4 posted 23 September 2019

2,166

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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

1,361

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Citations

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

2,842

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Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2020

2,920

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

830

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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

1,611

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26 results in Esben Jannik Bjerrum in Authors: Esben Jannik Bjerrum

Practical Notes on Building Molecular Graph Generative Models

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Clustering of Synthetic Routes Using Tree Edit Distance

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

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

Graph Networks for Molecular Design

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Python-Based Interactive RDKit Molecule Editing with rdEditor

26 results in Authors: Esben Jannik Bjerrum