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Theoretical and Computational Chemistry

Working Paper

PySMILESUtils – Enabling deep learning with the SMILES chemical language

Esben Bjerrum, Tobias Rastemo, Ross Irwin, Christos Kannas, Samuel Genheden

Version 1 posted 29 June 2021

3,577

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2

Citations

Theoretical and Computational Chemistry

Working Paper

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Samuel Genheden, Esben Bjerrum

Version 1 posted 28 February 2022

907

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3

Citations

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

5,218

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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

613

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1

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

1,272

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1

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

302

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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

958

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1

Citations

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

795

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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

1,241

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Analytical Chemistry

Working Paper

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2021

383

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32 results in Esben Bjerrum in Authors: Esben Bjerrum

PySMILESUtils – Enabling deep learning with the SMILES chemical language

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

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

Python-Based Interactive RDKit Molecule Editing with rdEditor

Practical Notes on Building Molecular Graph Generative Models

Exploring graph traversal algorithms in graph-based molecular generation

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

32 results in Authors: Esben Bjerrum