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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

1,556

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Organic Chemistry

Working Paper

Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model

William Borrelli, Joshua Schrier

Version 1 posted 29 June 2021

898

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

Yun Zhang, Ling Wang, Xinqiao Wang, Chengyun Zhang, Jiamin Ge, Jing Tang, An Su, Hongliang Duan

Version 1 posted 17 December 2020

915

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1

Citations

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

1,125

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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

778

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Theoretical and Computational Chemistry

Working Paper

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

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

Version 2 posted 23 June 2021

615

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

2,001

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3

Citations

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

621

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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

1,174

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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

1,004

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1

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Refine Search

43 results in Reaction prediction in Keywords: Reaction prediction

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

Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

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

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

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

Automatic discovery of chemical reactions using imposed activation

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

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

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

43 results in Keywords: Reaction prediction