Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics

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Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson

Published: 01 Jan 2024, Last Modified: 15 May 2025Mach. Learn. Sci. Technol. 2024EveryoneRevisionsBibTeXCC BY-SA 4.0