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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

460

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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

998

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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

950

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1

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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

1,607

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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

986

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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

791

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1

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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

672

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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

2,426

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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

709

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1

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

Version 1 posted 21 October 2019

1,061

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Refine Search

42 results in retrosynthesis in Keywords: retrosynthesis

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

Automatic Retrosynthetic Pathway Planning Using Template-free Models

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

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

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

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

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

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

42 results in Keywords: retrosynthesis