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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

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden

Version 1 posted 29 May 2023

212

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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

473

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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

263

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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

224

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Theoretical and Computational Chemistry

Working Paper

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden

Version 1 posted 21 September 2023

660

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1

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

346

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Organic Chemistry

Working Paper

Synthetic route design & assessment using vectors derived from similarity and complexity

Gareth Howell, Samuel Genheden

Version 2 posted 15 March 2024

223

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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

979

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3

Citations

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

548

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1

Citations

Refine Search

16 results in Samuel Genheden in Authors: Samuel Genheden

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

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

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

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

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Synthetic route design & assessment using vectors derived from similarity and complexity

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

Clustering of Synthetic Routes Using Tree Edit Distance

16 results in Authors: Samuel Genheden