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reaction fingerprints

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4 results in Keywords: reaction fingerprints

Theoretical and Computational Chemistry

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

5,378

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Theoretical and Computational Chemistry

Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE

Mikhail Andronov, Maxim Fedorov, Sergey Sosnin

Version 2 posted 26 February 2021

589

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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

1,550

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1

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Physical Chemistry

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

Mingjian Wen, Samuel M. Blau, Xiaowei Xie, Shyam Dwaraknath, Kristin A. Persson

Version 2 posted 11 January 2022

731

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