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Chemical Engineering and Industrial Chemistry

Working Paper

NeuralTPL: a deep learning approach for efficient reaction space exploration

Yue Wan, Xin Li, Xiaorui Wang, Xiaojun Yao, Benben Liao, Cheng-Yu Hsieh, Shengyu Zhang

Version 1 posted 08 December 2021

366

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1

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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

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

960

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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

938

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1

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Organic Chemistry

Working Paper

Deep Reaction Network Exploration of Glucose Pyrolysis

Qiyuan Zhao, Brett Savoie

Version 1 posted 08 March 2023

233

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1

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Theoretical and Computational Chemistry

Working Paper

Predicting Enzymatic Reactions with a Molecular Transformer

David Kreutter, Philippe Schwaller, Jean-Louis Reymond

Version 2 posted 10 May 2021

926

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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

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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

1,000

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1

Citations

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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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

463

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1

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Refine Search

42 results in Reaction Prediction in Keywords: Reaction Prediction

NeuralTPL: a deep learning approach for efficient reaction space exploration

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

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

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

Deep Reaction Network Exploration of Glucose Pyrolysis

Predicting Enzymatic Reactions with a Molecular Transformer

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

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

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

Transformer: Linking Atom Mapping and Neural Machine Translation

42 results in Keywords: Reaction Prediction