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Theoretical and Computational Chemistry

Working Paper

When yield prediction does not yield prediction: an overview of the current challenges

Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor Tetko

Version 1 posted 21 September 2023

606

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Organic Chemistry

Working Paper

Intermediate Knowledge Enhanced the Performance of N-Amide Coupling Yield Prediction Model

Chonghuan Zhang, Qianghua Lin, Hao Deng, Chenxi Yang, Yaxian Kong, Zhunzhun Yu, Kuangbiao Liao

Version 2 posted 27 September 2024

353

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Organic Chemistry

Working Paper

Transfer Learning for a Foundational Chemistry Model

Emma King-Smith

Version 1 posted 20 September 2023

346

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1

Citations

Theoretical and Computational Chemistry

Working Paper

On the Use of Real-World Datasets for Reaction Yield Prediction

Mandana Saebi, Bozhao Nan, John Herr, Jessica Wahlers, Zhichun Guo, Andrzej Zurański, Thierry Kogej, Per-Ola Norrby, Abigail Doyle, Olaf Wiest, Nitesh Chawla

Version 3 posted 27 September 2021

5,367

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4

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Catalysis

Working Paper

Development and Validation of a Chemoinformatic Workflow for Predicting Reaction Yield for Pd-Catalyzed C-N Couplings with Substrate Generalizability

N. Ian Rinehart, Rakesh K. Saunthwal, Joël Wellauer, Andrew F. Zahrt, Lukas Schlemper, Alexander S. Shved, Raphael Bigler, Serena Fantasia, Scott E. Denmark

Version 2 posted 13 February 2023

2,221

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,282

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Organic Chemistry

Working Paper

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 06 July 2021

996

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Theoretical and Computational Chemistry

Working Paper

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

Kerrin Janssen, Jonny Proppe

Version 1 posted 16 December 2024

134

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8 results in Yield Prediction in Keywords: Yield Prediction

When yield prediction does not yield prediction: an overview of the current challenges

Intermediate Knowledge Enhanced the Performance of N-Amide Coupling Yield Prediction Model

Transfer Learning for a Foundational Chemistry Model

On the Use of Real-World Datasets for Reaction Yield Prediction

Development and Validation of a Chemoinformatic Workflow for Predicting Reaction Yield for Pd-Catalyzed C-N Couplings with Substrate Generalizability

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

8 results in Keywords: Yield Prediction