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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

1,568

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Theoretical and Computational Chemistry

Working Paper

Collider.py: A Framework to Simulate Molecular Collisions

Ömer Özyıldırım

Version 1 posted 09 January 2024

158

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Theoretical and Computational Chemistry

Working Paper

Accurately Extending the Organic-Trained RexGen Graph Convolutional Neural Network to Inorganic Reaction Prediction

Robert Lavroff, Bobby Judd

Version 2 posted 24 August 2023

159

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Theoretical and Computational Chemistry

Working Paper

Graph transformer neural network for chemical reactivity prediction

David F. Nippa, Kenneth Atz, Alex T. Müller, Jens Wolfard, Clemens Isert, Martin Binder, Oliver Scheidegger, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 1 posted 16 May 2023

1,261

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Theoretical and Computational Chemistry

Working Paper

Simple User-Friendly Reaction Format

David F. Nippa, Alex T. Müller, Kenneth Atz, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 07 May 2024

1,300

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3

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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

415

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1

Citations

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

Citations

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

Citations

Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Philipp-Maximilian Jacob, Alexei Lapkin

Version 1 posted 10 August 2018

1,481

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2

Citations

Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

441

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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

Collider.py: A Framework to Simulate Molecular Collisions

Accurately Extending the Organic-Trained RexGen Graph Convolutional Neural Network to Inorganic Reaction Prediction

Graph transformer neural network for chemical reactivity prediction

Simple User-Friendly Reaction Format

NeuralTPL: a deep learning approach for efficient reaction space exploration

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

Transformer: Linking Atom Mapping and Neural Machine Translation

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

43 results in Keywords: reaction prediction