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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

978

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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

988

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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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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

666

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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

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Philip Judson, Wolf Ihlenfeldt, Hitesh Patel, Nadya Tarasova, Marc Nicklaus

Version 1 posted 07 January 2020

700

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

Chonghuan Zhang, Alexei Lapkin

Version 1 posted 18 January 2022

541

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Adapting Language Models for Retrosynthesis Prediction

Phuong Nguyen-Van, Long Nguyen Thanh, Ha Hoang Manh, Ha Anh Pham Thi, Thanh Le Nguyen, Viet Anh Nguyen

Version 1 posted 09 July 2024

266

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Theoretical and Computational Chemistry

Working Paper

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

Annie M. Westerlund, Lakshidaa Saigiridharan, Samuel Genheden

Version 1 posted 24 May 2024

360

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Theoretical and Computational Chemistry

Working Paper

SynPlanner: an end-to-end tool for synthesis planning

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov, Alexandre Varnek

Version 2 posted 06 August 2024

441

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Refine Search

40 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

Unified Synthesis of Polycyclic Alkaloids via Complementary Carbonyl Activation

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

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

Adapting Language Models for Retrosynthesis Prediction

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

SynPlanner: an end-to-end tool for synthesis planning

40 results in Keywords: Retrosynthesis