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32 results in Authors: Esben Bjerrum

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

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

2,360

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Citations

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

639

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Citations

Theoretical and Computational Chemistry

Working Paper

Human-in-the-loop assisted de novo molecular design

Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist

Version 1 posted 04 July 2022

999

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Theoretical and Computational Chemistry

Working Paper

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Version 1 posted 15 July 2021

5,874

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Citations

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

1,597

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Citations

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

1,360

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Citations

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

379

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

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

Version 1 posted 30 September 2020

927

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Citations

Theoretical and Computational Chemistry

Working Paper

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Version 2 posted 25 November 2019

2,598

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32 results in Esben Bjerrum in Authors: Esben Bjerrum

Transformer Neural Network-Based Molecular Optimization Using General Transformations

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

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Human-in-the-loop assisted de novo molecular design

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Python-Based Interactive RDKit Molecule Editing with rdEditor

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

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

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

32 results in Authors: Esben Bjerrum