Search

6 results in Keywords: synthesis prediction

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

1,191

Downloads

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

1,102

Downloads

Citations

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

1,599

Downloads

Citations

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

649

Downloads

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

1,094

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Samuel Genheden, Esben Bjerrum

Version 1 posted 28 February 2022

957

Downloads

Citations

Search

Refine Search

6 results in synthesis prediction in Keywords: synthesis prediction

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

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

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Expanding the chemical space using a Chemical Reaction Knowledge Graph

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

PaRoutes: a framework for benchmarking retrosynthesis route predictions

6 results in Keywords: synthesis prediction