Conditional Variational AutoEncoder to Predict Suitable Conditions for Hydrogenation Reactions.

Daniyar Mazitov, Timur Gimadiev, Assima Poyezzhayeva, Valentina Afonina, Timur Madzhidov

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Daniyar MazitovA.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.ORCID 0000-0003-1305-4377

Timur GimadievA.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.ORCID 0000-0001-5012-0308

Assima PoyezzhayevaA.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.ORCID 0000-0002-6820-6385

Valentina AfoninaA.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.ORCID 0000-0002-5291-8636

Timur MadzhidovChemistry Solutions, Elsevier, London EC2Y 5AS, UK.ORCID 0000-0002-3834-6985

Funding

The government assignment for FRC Kazan Scientific Center of RAS 125030503189-7

6 · The paper itself

Abstract

Reaction conditions (RCs) are a crucial part of reaction definition, and their accurate prediction is an important component of chemical synthesis planning. The existence of multiple combinations of RCs capable of achieving the desired result complicates the task of condition recommendation. Herein, we propose a conditional variational autoencoder (CVAE) generative model to predict suitable RCs. The CVAE model has been customized to generate diverse sets of valid conditions, ensuring high flexibility and accuracy, while circumventing the necessity for enumeration or combinatorial search of potential RCs. The efficacy of the CVAE approaches was evaluated using hydrogenation reactions and other H

Indexed as

condensed graph of reactionconditional variational autoencoderH2-mediated reactionshydrogenation reactionshydrogenolysisreaction condition prediction

Identifiers

PMID41515370

DOI10.3390/molecules31010075

PMCPMC12786955

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