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6 results in Keywords: Synthesis prediction

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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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

983

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

941

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Citations

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

912

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Theoretical and Computational Chemistry

Working Paper

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Emma Rydholm, Tomas Bastys, Emma Svensson, Christos Kannas, Ola Engkvist, Thierry Kogej

Version 1 posted 25 August 2023

527

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Organometallic Chemistry

Working Paper

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Yi Luo, Saientan Bag, Orysia Zaremba, Jacopo Andreo, Stefan Wuttke, Manuel Tsotsalas, Pascal Friederich

Version 1 posted 04 August 2021

1,277

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6 results in Synthesis prediction in Keywords: Synthesis prediction

PaRoutes: a framework for benchmarking retrosynthesis route predictions

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

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

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

Expanding the chemical space using a Chemical Reaction Knowledge Graph

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

6 results in Keywords: Synthesis prediction