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Organic Chemistry

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Theoretical and Computational Chemistry

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Thijs Stuyver

3 results in Authors: Thijs Stuyver

Theoretical and Computational Chemistry

TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input

Version 2 posted 09 April 2024

971

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Theoretical and Computational Chemistry

Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions

Javier Alfonso-Ramos, Rebecca Neeser, Thijs Stuyver

Version 1 posted 07 December 2023

280

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Organic Chemistry

Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

Angus Keto, Taicheng Guo, Morgan Underdue, Thijs Stuyver, Connor Coley, Xiangliang Zhang, Elizabeth Krenske, Olaf Wiest

Version 1 posted 06 March 2024

779

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