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8 results in Keywords: reaction informatics

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

1,678

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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

591

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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

470

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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

833

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Citations

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

352

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Theoretical and Computational Chemistry

Working Paper

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Sridhar Vuyyuru, Jeyaraman Soundararajan, Ilia Vorontcov, Andrew Girvin, Amin Mannaa, Maya Choudhury, Hailey Fox, Mihir Bafna, Eduardo Luiggi Lopez, Hugo Hernandez, Jennifer King, Thierry Masquelin, Samuel G. Michael, Alexander G. Godfrey, Gergely Zahoránszky-Kőhalmi

Version 1 posted 12 August 2024

210

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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

294

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Citations

Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

272

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8 results in reaction informatics in Keywords: reaction informatics

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Alchemical Analysis of FDA Approved Drugs

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

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

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

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

Neural Template Extraction - Learning the Language of SMIRKS

8 results in Keywords: reaction informatics