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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,814

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Theoretical and Computational Chemistry

Working Paper

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

Version 1 posted 28 August 2019

1,184

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1

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Theoretical and Computational Chemistry

Working Paper

Rational Solid-State Synthesis Routes for Inorganic Materials

Muratahan Aykol, Joseph H. Montoya, Jens Strabo Hummelshøj

Version 2 posted 28 May 2021

1,991

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Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,234

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Theoretical and Computational Chemistry

Working Paper

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Filipp Nikitin, Olexandr Isayev, Vadim Strijov

Version 2 posted 17 July 2020

1,566

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Analytical Chemistry

Working Paper

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,367

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Theoretical and Computational Chemistry

Working Paper

Data augmentation in a triple transformer loop retrosynthesis model

Yves Grandjean, David Kreutter, Jean-Louis Reymond

Version 1 posted 01 August 2024

279

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Theoretical and Computational Chemistry

Working Paper

National Institutes of Health (NIH) Workshop on Reaction Informatics

Wendy Warr

Version 1 posted 19 August 2021

2,014

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4

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Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

202

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Refine Search

9 results in Synthesis planning in Keywords: Synthesis planning

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Rational Solid-State Synthesis Routes for Inorganic Materials

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Data augmentation in a triple transformer loop retrosynthesis model

National Institutes of Health (NIH) Workshop on Reaction Informatics

Neural Template Extraction - Learning the Language of SMIRKS

9 results in Keywords: Synthesis planning