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Theoretical and Computational Chemistry

Working Paper

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen

Version 1 posted 04 September 2019

957

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1

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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

912

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Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

678

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1

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Theoretical and Computational Chemistry

Working Paper

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

Version 1 posted 28 November 2022

894

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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

714

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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

788

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3

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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

370

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Theoretical and Computational Chemistry

Working Paper

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 1 posted 25 April 2022

3,536

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5

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Biological and Medicinal Chemistry

Working Paper

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,252

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Organic Chemistry

Working Paper

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

Version 1 posted 26 October 2021

430

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Refine Search

54 results in Ola Engkvist in Authors: Ola Engkvist

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

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

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Transformer Neural Network for Structure Constrained Molecular Optimization

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Link-INVENT: Generative Linker Design with Reinforcement Learning

Automated relative binding free energy calculations: from SMILES to ΔΔG

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

54 results in Authors: Ola Engkvist