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Theoretical and Computational Chemistry

Working Paper

Transformer: Linking Atom Mapping and Neural Machine Translation

Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan

Version 1 posted 03 November 2020

487

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1

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Theoretical and Computational Chemistry

Working Paper

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee

Version 1 posted 21 November 2018

1,426

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3

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,016

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2

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Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

Yejian Wu, Chengyun Zhang, Ling Wang, Hongliang Duan

Version 1 posted 02 February 2021

465

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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

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,364

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1

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Theoretical and Computational Chemistry

Working Paper

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 05 March 2020

880

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1

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Theoretical and Computational Chemistry

Working Paper

Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

Ling Wang, Chengyun Zhang, Renren Bai, Jianjun Li, Hongliang Duan

Version 1 posted 27 October 2020

459

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Theoretical and Computational Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

519

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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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Refine Search

43 results in Reaction Prediction in Keywords: Reaction Prediction

Transformer: Linking Atom Mapping and Neural Machine Translation

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

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

43 results in Keywords: Reaction Prediction