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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

337

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Theoretical and Computational Chemistry

Working Paper

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Samuel Genheden, Esben Bjerrum

686

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

441

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1

Citations

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

804

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1

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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

1,883

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2

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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

399

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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

536

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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

319

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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

1,562

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Theoretical and Computational Chemistry

Working Paper

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

852

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1

Citations

Refine Search

11 results in Samuel Genheden in Authors: Samuel Genheden

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Clustering of Synthetic Routes Using Tree Edit Distance

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

PySMILESUtils – Enabling deep learning with the SMILES chemical language

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

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

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

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

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

11 results in Authors: Samuel Genheden