{"id":"https://openalex.org/W4295723607","doi":"https://doi.org/10.1145/3549737.3549792","title":"Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules","display_name":"Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules","publication_year":2022,"publication_date":"2022-09-07","ids":{"openalex":"https://openalex.org/W4295723607","doi":"https://doi.org/10.1145/3549737.3549792"},"language":"en","primary_location":{"id":"doi:10.1145/3549737.3549792","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3549737.3549792","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 12th Hellenic Conference on Artificial Intelligence","raw_type":"proceedings-article"},"type":"preprint","indexed_in":["arxiv","crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2209.12946","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014847668","display_name":"Dimitris Nasikas","orcid":null},"institutions":[{"id":"https://openalex.org/I174458059","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69","country_code":"GR","type":"education","lineage":["https://openalex.org/I174458059"]},{"id":"https://openalex.org/I203474044","display_name":"National Centre of Scientific Research \"Demokritos\"","ror":"https://ror.org/038jp4m40","country_code":"GR","type":"facility","lineage":["https://openalex.org/I203474044"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Dimitris Nasikas","raw_affiliation_strings":["Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece and \rSchool of Chemical Engineering, National Technical University of Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece and \rSchool of Chemical Engineering, National Technical University of Athens, Greece","institution_ids":["https://openalex.org/I203474044","https://openalex.org/I174458059"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091465253","display_name":"Eleonora Ricci","orcid":"https://orcid.org/0000-0002-2479-3653"},"institutions":[{"id":"https://openalex.org/I203474044","display_name":"National Centre of Scientific Research \"Demokritos\"","ror":"https://ror.org/038jp4m40","country_code":"GR","type":"facility","lineage":["https://openalex.org/I203474044"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Eleonora Ricci","raw_affiliation_strings":["Institute of Informatics and Telecommunication & Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunication & Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece","institution_ids":["https://openalex.org/I203474044"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048495248","display_name":"George Giannakopoulos","orcid":"https://orcid.org/0000-0003-2459-589X"},"institutions":[{"id":"https://openalex.org/I203474044","display_name":"National Centre of Scientific Research \"Demokritos\"","ror":"https://ror.org/038jp4m40","country_code":"GR","type":"facility","lineage":["https://openalex.org/I203474044"]},{"id":"https://openalex.org/I4387152169","display_name":"Institute of Informatics & Telecommunications","ror":"https://ror.org/0396t6k89","country_code":null,"type":"facility","lineage":["https://openalex.org/I203474044","https://openalex.org/I4387152169"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"George Giannakopoulos","raw_affiliation_strings":["Institute of Informatics and Telecommunication, National Centre for Scientific Research Demokritos, Greece and \rSciFY PNPC, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunication, National Centre for Scientific Research Demokritos, Greece and \rSciFY PNPC, Greece","institution_ids":["https://openalex.org/I203474044","https://openalex.org/I4387152169"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112863198","display_name":"Vangelis Karkaletsis","orcid":"https://orcid.org/0000-0002-7062-9424"},"institutions":[{"id":"https://openalex.org/I203474044","display_name":"National Centre of Scientific Research \"Demokritos\"","ror":"https://ror.org/038jp4m40","country_code":"GR","type":"facility","lineage":["https://openalex.org/I203474044"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Vangelis Karkaletsis","raw_affiliation_strings":["Institute of Informatics and Telecommunication, National Centre for Scientific Research Demokritos, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunication, National Centre for Scientific Research Demokritos, Greece","institution_ids":["https://openalex.org/I203474044"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024938252","display_name":"Doros N. Theodorou","orcid":"https://orcid.org/0000-0002-4763-9739"},"institutions":[{"id":"https://openalex.org/I174458059","display_name":"National Technical University of Athens","ror":"https://ror.org/03cx6bg69","country_code":"GR","type":"education","lineage":["https://openalex.org/I174458059"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Doros N. Theodorou","raw_affiliation_strings":["School of Chemical Engineering, National Technical University of Athens, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Greece","institution_ids":["https://openalex.org/I174458059"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007108414","display_name":"Niki Vergadou","orcid":"https://orcid.org/0000-0001-7359-4346"},"institutions":[{"id":"https://openalex.org/I203474044","display_name":"National Centre of Scientific Research \"Demokritos\"","ror":"https://ror.org/038jp4m40","country_code":"GR","type":"facility","lineage":["https://openalex.org/I203474044"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Niki Vergadou","raw_affiliation_strings":["Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research Demokritos, Greece","institution_ids":["https://openalex.org/I203474044"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5014847668"],"corresponding_institution_ids":["https://openalex.org/I174458059","https://openalex.org/I203474044"],"apc_list":null,"apc_paid":null,"fwci":0.3016,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.46590066,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"47","issue":null,"first_page":"1","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11471","display_name":"Block Copolymer Self-Assembly","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12285","display_name":"Surface Chemistry and Catalysis","score":0.9922000169754028,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7511272430419922},{"id":"https://openalex.org/keywords/hyperparameter","display_name":"Hyperparameter","score":0.6948561668395996},{"id":"https://openalex.org/keywords/granularity","display_name":"Granularity","score":0.6321393251419067},{"id":"https://openalex.org/keywords/intuition","display_name":"Intuition","score":0.5634000301361084},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5237700343132019},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.5111728310585022},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4749993085861206},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.43241000175476074},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.41248878836631775},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3498237729072571},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3350556790828705}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7511272430419922},{"id":"https://openalex.org/C8642999","wikidata":"https://www.wikidata.org/wiki/Q4171168","display_name":"Hyperparameter","level":2,"score":0.6948561668395996},{"id":"https://openalex.org/C177774035","wikidata":"https://www.wikidata.org/wiki/Q1246948","display_name":"Granularity","level":2,"score":0.6321393251419067},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.5634000301361084},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5237700343132019},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.5111728310585022},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4749993085861206},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.43241000175476074},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.41248878836631775},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3498237729072571},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3350556790828705},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1145/3549737.3549792","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3549737.3549792","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 12th Hellenic Conference on Artificial Intelligence","raw_type":"proceedings-article"},{"id":"pmh:oai:arXiv.org:2209.12946","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2209.12946","pdf_url":"https://arxiv.org/pdf/2209.12946","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:zenodo.org:7078995","is_oa":true,"landing_page_url":"https://zenodo.org/record/7078995","pdf_url":"https://zenodo.org/record/7078995","source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/conferencePaper"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2209.12946","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2209.12946","pdf_url":"https://arxiv.org/pdf/2209.12946","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7842005466","display_name":null,"funder_award_id":"Horizon 2020","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8136499464","display_name":null,"funder_award_id":"101030668","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1984012474","https://openalex.org/W1986356457","https://openalex.org/W2026737855","https://openalex.org/W2072976471","https://openalex.org/W2085822586","https://openalex.org/W2098943363","https://openalex.org/W2585152223","https://openalex.org/W3045701815","https://openalex.org/W3092794557","https://openalex.org/W3093491824","https://openalex.org/W3098370560","https://openalex.org/W3105774298","https://openalex.org/W3206968565","https://openalex.org/W4295725126","https://openalex.org/W6964778205"],"related_works":["https://openalex.org/W2931688134","https://openalex.org/W2140186469","https://openalex.org/W2377919138","https://openalex.org/W4390421286","https://openalex.org/W4280563792","https://openalex.org/W2378857091","https://openalex.org/W2999756192","https://openalex.org/W103652678","https://openalex.org/W2166690231","https://openalex.org/W2950637221"],"abstract_inverted_index":{"Due":[0],"to":[1,25,87,161],"the":[2,35,38,66,78,85,88,101,104,108,113,125,132,143,148,153,159,166,172,176,180],"wide":[3],"range":[4],"of":[5,40,68,80,91,100,103,127,134,142,171],"timescales":[6],"that":[7,138],"are":[8,16,183],"present":[9],"in":[10,175,179],"macromolecular":[11],"systems,":[12],"hierarchical":[13],"multiscale":[14,42],"strategies":[15],"necessary":[17],"for":[18,37,77],"their":[19],"computational":[20],"study.":[21],"Coarse-graining":[22],"(CG)":[23],"allows":[24],"establish":[26],"a":[27,69,135],"link":[28],"between":[29,147],"different":[30,128],"system":[31],"resolutions":[32],"and":[33,44,53,55,111,118,131,152,169,178,185],"provides":[34],"backbone":[36],"development":[39,79],"robust":[41],"simulations":[43],"analyses.":[45],"The":[46,145],"CG":[47],"mapping":[48,82,177],"process":[49,110],"is":[50],"typically":[51],"system-":[52],"application-specific,":[54],"it":[56],"relies":[57],"on":[58,74,107,112],"chemical":[59,95],"intuition.":[60],"In":[61],"this":[62],"work,":[63],"we":[64],"explored":[65],"application":[67],"Machine":[70],"Learning":[71],"strategy,":[72],"based":[73],"Variational":[75],"Autoencoders,":[76],"suitable":[81],"schemes":[83],"from":[84],"atomistic":[86],"coarse-grained":[89],"space":[90],"molecules":[92],"with":[93,124],"increasing":[94],"complexity.":[96],"An":[97],"extensive":[98],"evaluation":[99],"effect":[102],"model":[105],"hyperparameters":[106],"training":[109],"final":[114],"output":[115],"was":[116,122,156],"performed,":[117],"an":[119],"existing":[120],"method":[121],"extended":[123],"definition":[126],"loss":[129],"functions":[130],"implementation":[133],"selection":[136],"criterion":[137],"ensures":[139],"physical":[140],"consistency":[141],"output.":[144],"relationship":[146],"input":[149],"feature":[150],"choice":[151],"reconstruction":[154],"accuracy":[155],"analyzed,":[157],"supporting":[158],"need":[160],"introduce":[162],"rotational":[163],"invariance":[164],"into":[165],"system.":[167],"Strengths":[168],"limitations":[170],"approach,":[173],"both":[174],"backmapping":[181],"steps,":[182],"highlighted":[184],"critically":[186],"discussed.":[187]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-27T08:22:11.395708","created_date":"2025-10-10T00:00:00"}