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Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI
Ludwig Schneider (University of Chicago), Dylan J. Walsh (Massachusetts Institute of Technology), Bradley D. Olsen (Massachusetts Institute of Technology), Juan Pablo (University of Chicago)
Digital Discovery
DOI: 10.1039/d3dd00147d (Materials Science)
Licence : CC BY
Résumé : Generative BigSMILES (G-BigSMILES) serves as a tool, providing a concise description that enables the generation of realistic ensembles of polymeric molecules, facilitating automated simulations and machine learning.
Publié le 17 Nov. 2023