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6 results in Keywords: Reaction Informatics

Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

121

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Organic Chemistry

Working Paper

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Amol Thakkar, Alain Vaucher, Andrea Byekwaso, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 20 September 2022

777

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Citations

Organic Chemistry

Working Paper

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

Version 1 posted 26 October 2021

435

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Theoretical and Computational Chemistry

Working Paper

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

Version 2 posted 19 August 2022

1,472

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Citations

Biological and Medicinal Chemistry

Working Paper

Alchemical Analysis of FDA Approved Drugs

Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 15 March 2023

546

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Organic Chemistry

Working Paper

Completing and balancing database excerpted chemical reactions with a hybrid mechanistic - machine learning approach

Chonghuan Zhang, Adarsh Arun, Alexei Lapkin

Version 1 posted 20 July 2023

247

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6 results in Reaction Informatics in Keywords: Reaction Informatics

Neural Template Extraction - Learning the Language of SMIRKS

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Alchemical Analysis of FDA Approved Drugs

Completing and balancing database excerpted chemical reactions with a hybrid mechanistic - machine learning approach

6 results in Keywords: Reaction Informatics