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Theoretical and Computational Chemistry

Working Paper

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 01 July 2019

1,010

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Theoretical and Computational Chemistry

Working Paper

Automatic Retrosynthetic Pathway Planning Using Template-free Models

Kangjie Lin, Jianfeng Pei, Luhua Lai, Youjun Xu,

Version 1 posted 23 May 2019

1,013

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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

1,705

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Organic Chemistry

Working Paper

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Shashi Jasty, Sarah Trice, Tim Cernak

Version 1 posted 07 August 2020

2,316

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9

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

825

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1

Citations

Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 18 December 2020

1,010

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1

Citations

Organic Chemistry

Working Paper

Unified Synthesis of Polycyclic Alkaloids via Complementary Carbonyl Activation

Guoli He, Benjamin List, Mathias Christmann

Version 1 posted 19 February 2021

697

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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

2,525

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

897

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Twitter Integration of Chemistry Software Tools

Naruki Yoshikawa, Ryuichi Kubo, Kazuki Yamamoto

Version 1 posted 13 April 2021

487

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Refine Search

47 results in Retrosynthesis in Keywords: Retrosynthesis

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Automatic Retrosynthetic Pathway Planning Using Template-free Models

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

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Unified Synthesis of Polycyclic Alkaloids via Complementary Carbonyl Activation

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

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Twitter Integration of Chemistry Software Tools

47 results in Keywords: Retrosynthesis