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Theoretical and Computational Chemistry

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Rhys Griffiths

4 results in Authors: Rhys Griffiths

Theoretical and Computational Chemistry

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee

Version 1 posted 06 July 2020

1,455

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3

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Biological and Medicinal Chemistry

Peptide Macrocyclization via Intramolecular Interception of Visible-Light-Mediated Desulfurization

Frances Smith, Declan Meehan, Rhys Griffiths, Harriet Knowles, Peiyu Zhang, Huw Williams, Andrew Wilson, Nicholas Mitchell

Version 3 posted 25 April 2024

924

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Theoretical and Computational Chemistry

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

1,426

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3

Citations

Theoretical and Computational Chemistry

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller

Version 3 posted 15 June 2023

1,515

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1

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