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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

2,438

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2

Citations

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

347

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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

730

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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

981

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3

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

803

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3

Citations

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

371

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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

1,111

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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

550

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1

Citations

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

2,832

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2

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

575

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1

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Refine Search

30 results in Esben Bjerrum in Authors: Esben Bjerrum

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

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Practical Notes on Building Molecular Graph Generative Models

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

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Exploring graph traversal algorithms in graph-based molecular generation

Clustering of Synthetic Routes Using Tree Edit Distance

PySMILESUtils – Enabling deep learning with the SMILES chemical language

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

30 results in Authors: Esben Bjerrum