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Catalysis

Working Paper

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie

Version 1 posted 09 November 2021

492

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Theoretical and Computational Chemistry

Working Paper

Virtual data augmentation method for reaction prediction in small dataset scenario

Xinyi Wu, Yun Zhang, Jiahui Yu, Chengyun Zhang, Haoran Qiao, Yejian Wu, Zhipeng Wu, Xinqiao Wang, Hongliang Duan

Version 1 posted 09 February 2022

403

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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

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

466

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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

554

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Theoretical and Computational Chemistry

Working Paper

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Version 1 posted 15 July 2021

5,475

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1

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Catalysis

Working Paper

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig

Version 2 posted 11 July 2023

3,211

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Theoretical and Computational Chemistry

Working Paper

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 15 November 2022

2,733

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3

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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

218

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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

1,517

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1

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Refine Search

45 results in reaction prediction in Keywords: reaction prediction

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Virtual data augmentation method for reaction prediction in small dataset scenario

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

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

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

Chemformer: A Pre-Trained Transformer for Computational Chemistry

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

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

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

45 results in Keywords: reaction prediction