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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

Version 1 posted 15 June 2020

2,901

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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

414

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Theoretical and Computational Chemistry

Working Paper

When yield prediction does not yield prediction: an overview of the current challenges

Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor Tetko

Version 1 posted 21 September 2023

728

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1

Citations

Organic Chemistry

Working Paper

An analysis of published synthetic routes, route targets and reaction types (2000 – 2020)

Gareth Howell, Samuel Genheden

Version 1 posted 03 September 2024

525

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Theoretical and Computational Chemistry

Working Paper

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

Olaf Wiest, Christoph Bauer, Paul Helquist, Per-Ola Norrby, Samuel Genheden

Version 1 posted 23 January 2024

499

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Theoretical and Computational Chemistry

Working Paper

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

Thierry Kogej, Emma Svensson, Emma Rydholm, Tomas Bastys, Christos Kannas, Mikhail Kabeshov, Samuel Genheden, Ola Engkvist

Version 1 posted 03 October 2024

405

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Theoretical and Computational Chemistry

Working Paper

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

474

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Theoretical and Computational Chemistry

Working Paper

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

374

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Theoretical and Computational Chemistry

Working Paper

An Expert-Augmented Deep Learning Approach for Synthesis Route Evaluation

Guo Yujia, Mikhail Kabeshov, Tat Hong Duong Le, Samuel Genheden, Giulia Bergonzini, Ola Engkvist, Samuel Kaski

Version 2 posted 13 February 2025

911

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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

716

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1

Citations

Refine Search

24 results in Samuel Genheden in Authors: Samuel Genheden

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

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

When yield prediction does not yield prediction: an overview of the current challenges

An analysis of published synthetic routes, route targets and reaction types (2000 – 2020)

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

An Expert-Augmented Deep Learning Approach for Synthesis Route Evaluation

Clustering of Synthetic Routes Using Tree Edit Distance

24 results in Authors: Samuel Genheden