Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization

Autor: Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Publikováno v: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-12 (2023)

Abstract In this work, we provide further development of the junction tree variational autoencoder (JT VAE) architecture in terms of implementation and application of the internal feature space of the model. Pretraining of JT VAE on a large dataset a

Externí odkaz: https://doaj.org/article/4697268f5b9747b0b552a45c1608cda7

A Supramolecular Model for the Co‐Catalytic Role of Nitro Compounds in Brønsted Acid Catalyzed Reactions

Autor: Marian Dryzhakov, Edward Richmond, Joel José Montalvo-Acosta, Marco Cecchini, Joseph Moran

Publikováno v: Chemistry-A European Journal
Chemistry-A European Journal, 2020, 8th EuChemS Chemistry Congress, 26 (48), pp.10976-10980. ⟨10.1002/chem.202000368⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2020, 8th EuChemS Chemistry Congress, 26 (48), pp.10976-10980. ⟨10.1002/chem.202000368⟩

International audience; Nitro compounds are known to change reaction rates and kinetic concentration dependence of Brønsted-acid-catalyzed reactions. Yet, no mechanistic model exists to account for these observations. Herein we present an atomistic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83a14e489e0c013f8f035e6c5ce61fce
https://doi.org/10.1002/chem.202000368

Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field

Autor: Jino George, Thibault Chervy, Anoop Thomas, Atef Shalabney, James A. Hutchison, Thomas W. Ebbesen, Cyriaque Genet, Marian Dryzhakov, Eloïse Devaux, Xiaolan Zhong, Sreejith J. Varma, Joseph Moran

Publikováno v: Angewandte Chemie (International Ed. in English)

The ground‐state deprotection of a simple alkynylsilane is studied under vibrational strong coupling to the zero‐point fluctuations, or vacuum electromagnetic field, of a resonant IR microfluidic cavity. The reaction rate decreased by a factor of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::343f8cb325adf20ecec0f668db27e9ca
https://doi.org/10.1002/anie.201605504

Recent Advances in Direct Catalytic Dehydrative Substitution of Alcohols

Autor: Edward Richmond, Joseph Moran, Marian Dryzhakov

Publikováno v: Synthesis. 48:935-959

This review describes methods for the direct catalytic dehydrative substitution of alcohols in the absence of stoichiometric activating agents, excluding methods that involve transfer hydrogenation. Although some earlier literature is discussed, this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a792a908e526d2b6acc91287ede5998e
https://doi.org/10.1055/s-0035-1560396

ChemInform Abstract: Recent Advances in Direct Catalytic Dehydrative Substitution of Alcohols

Autor: Marian Dryzhakov, Edward Richmond, Joseph Moran

Publikováno v: ChemInform. 47

This review describes methods for the direct catalytic dehydrative substitution of alcohols in the absence of stoichiometric activating agents, excluding methods that involve transfer hydrogenation. Although some earlier literature is discussed, this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d5e183e8d1cfb01d4dfb498ce9ff1029
https://doi.org/10.1002/chin.201622250