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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

1,567

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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

2,380

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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

Data augmentation in a triple transformer loop retrosynthesis model

Yves Grandjean, David Kreutter, Jean-Louis Reymond

Version 1 posted 01 August 2024

286

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Theoretical and Computational Chemistry

Working Paper

Unveiling CO2 reactivity with data-driven methods

Maike Eckhoff, Kerstin L. Bublitz, Jonny Proppe

Version 1 posted 19 November 2024

22

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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

206

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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

2,026

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4

Citations

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

1,238

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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

2,007

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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

1,835

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10 results in Synthesis planning in Keywords: Synthesis planning

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

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

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

Data augmentation in a triple transformer loop retrosynthesis model

Unveiling CO2 reactivity with data-driven methods

Neural Template Extraction - Learning the Language of SMIRKS

National Institutes of Health (NIH) Workshop on Reaction Informatics

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

Rational Solid-State Synthesis Routes for Inorganic Materials

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

10 results in Keywords: Synthesis planning