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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

1,173

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1

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Organic Chemistry

Working Paper

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

Version 2 posted 27 July 2021

640

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Theoretical and Computational Chemistry

Working Paper

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green

Version 1 posted 29 September 2021

353

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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

619

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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

446

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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

468

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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

773

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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

819

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1

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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

810

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1

Citations

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

1,000

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1

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Refine Search

42 results in Reaction prediction in Keywords: Reaction prediction

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

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

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

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

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

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

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

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

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

42 results in Keywords: Reaction prediction