{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(52)"],"submitter":["Ashirmametov R"],"pubmed_abstract":["Chemical functionalization of graphene with various chemical groups unlocks an infinite number of variations for nanosheet design modifications. However, the prohibitive cost of molecular dynamics simulations and the overwhelmingly large number of design variables render the inverse design problem intractable when conventional approaches are used. To this end, we develop an MD-powered, data-driven framework to enable fast and accurate identification of the layout that exhibits a given set of user-prescribed thermomechanical properties. Specifically, we generate a dataset with 1200 records, combining the layout and thermomechanical properties (Young's modulus, thermal conductivity, maximum stress and strain at maximum stress) of functionalized graphene sheets with hydrogen and methyl groups"],"journal":["RSC advances"],"pagination":["44423-44436"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12616622"],"repository":["biostudies-literature"],"pubmed_title":["Determining the structure of functionalized graphene for tailored thermomechanical properties using ML techniques."],"pmcid":["PMC12616622"],"pubmed_authors":["Vafa N","Alpatov A","Ashirmametov R","Yousefi F","Fazli S","Kostas K"],"additional_accession":[]},"is_claimable":false,"name":"Determining the structure of functionalized graphene for tailored thermomechanical properties using ML techniques.","description":"Chemical functionalization of graphene with various chemical groups unlocks an infinite number of variations for nanosheet design modifications. However, the prohibitive cost of molecular dynamics simulations and the overwhelmingly large number of design variables render the inverse design problem intractable when conventional approaches are used. To this end, we develop an MD-powered, data-driven framework to enable fast and accurate identification of the layout that exhibits a given set of user-prescribed thermomechanical properties. Specifically, we generate a dataset with 1200 records, combining the layout and thermomechanical properties (Young's modulus, thermal conductivity, maximum stress and strain at maximum stress) of functionalized graphene sheets with hydrogen and methyl groups","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Nov","modification":"2026-06-05T16:22:26.585Z","creation":"2026-06-05T03:05:58.476Z"},"accession":"S-EPMC12616622","cross_references":{"pubmed":["41244733"],"doi":["10.1039/d5ra07646c"]}}