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Serzhan Sakipov

As seen in: Nature, ACS Publications
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Articles

Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions

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By Ganesh Kamath, Alexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets
| dx.doi.org
We present a formalism of a neural network encoding bonded interactions in molecules. This intramolecular encoding is consistent with the models of intermolecular interactions previously designed by this group. Variants of the encoding fed into a corresponding neural network may be used to economically improve the representation of torsional degrees of freedom in any force field.
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Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties

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By Igor Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Serzhan Sakipov
| dx.doi.org
RETURN TO ARTICLES ASAPCondensed Matter, In...Condensed Matter, Interfaces, and MaterialsNEXT * , Leonid Pereyaslavets InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States , Ganesh Kamath InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States , Serzhan N.
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Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

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By Serzhan Sakipov, Igor Kurnikov, Alexey Illarionov, Leonid Pereyaslavets
| ACS Publications
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Am. Chem. Soc. 2023, XXXX, XXX RETURN TO ARTICLES ASAPPREVArticleNEXT Alexey Illarionov InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States , Serzhan Sakipov InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States , Leonid Pereyaslavets InterX Inc.
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