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8 results in Keywords: Reaction Informatics

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

579

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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

1,607

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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

823

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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

461

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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

188

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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

285

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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

269

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Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

206

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8 results in Reaction Informatics in Keywords: Reaction Informatics

Alchemical Analysis of FDA Approved Drugs

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

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

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

Neural Template Extraction - Learning the Language of SMIRKS

8 results in Keywords: Reaction Informatics