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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

3,445

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1

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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

732

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1

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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

555

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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

499

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Theoretical and Computational Chemistry

Working Paper

Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

Wesley Wei Qian, Nathan T. Russell, Claire L. W. Simons, Yunan Luo, Martin D. Burke, Jian Peng

Version 1 posted 21 January 2020

1,598

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8

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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

1,436

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3

Citations

Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version 1 posted 04 October 2018

1,584

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Organic Chemistry

Working Paper

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

Liwei Cao, Mikhail Kabeshov, Steve Ley, Alexei Lapkin

Version 2 posted 03 June 2020

665

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Chemical Engineering and Industrial Chemistry

Working Paper

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

Vipul Mann, Venkat Venkatasubramanian

Version 2 posted 26 August 2021

963

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Theoretical and Computational Chemistry

Working Paper

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

Qiyuan Zhao, Brett Savoie

Version 1 posted 12 October 2020

1,411

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Refine Search

45 results in Reaction prediction in Keywords: Reaction prediction

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

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

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

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

Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

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

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

45 results in Keywords: Reaction prediction