{"id":"https://openalex.org/W4405831045","doi":"https://doi.org/10.1145/3688671.3688739","title":"Molecular Simulation of Coarse-grained Systems using Machine Learning","display_name":"Molecular Simulation of Coarse-grained Systems using Machine Learning","publication_year":2024,"publication_date":"2024-09-11","ids":{"openalex":"https://openalex.org/W4405831045","doi":"https://doi.org/10.1145/3688671.3688739"},"language":"en","primary_location":{"id":"doi:10.1145/3688671.3688739","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3688671.3688739","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 13th Hellenic Conference on Artificial Intelligence","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1145/3688671.3688739","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5104942158","display_name":"Dimitrios-Paraskevas Gerakinis","orcid":"https://orcid.org/0009-0008-9630-9809"},"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":false,"raw_author_name":"Dimitrios-Paraskevas Gerakinis","raw_affiliation_strings":["Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","School of Chemical Engineering, National Technical University of Athens, Athens, Greece"],"raw_orcid":"https://orcid.org/0009-0008-9630-9809","affiliations":[{"raw_affiliation_string":"Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","institution_ids":["https://openalex.org/I203474044"]},{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, Athens, Greece","institution_ids":["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 Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0002-2479-3653","affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","institution_ids":["https://openalex.org/I203474044"]},{"raw_affiliation_string":"Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, 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/I4210106670","display_name":"SciFY","ror":"https://ror.org/01pb0m710","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I4210106670"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"George Giannakopoulos","raw_affiliation_strings":["Institute of Informatics and Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","SciFY P.N.P.C., Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0003-2459-589X","affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","institution_ids":["https://openalex.org/I203474044"]},{"raw_affiliation_string":"SciFY P.N.P.C., Athens, Greece","institution_ids":["https://openalex.org/I4210106670"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018887199","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 Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0002-7062-9424","affiliations":[{"raw_affiliation_string":"Institute of Informatics and Telecommunications, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, 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, Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0002-4763-9739","affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, National Technical University of Athens, 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 \u201cDemokritos\u201d, Athens, Greece"],"raw_orcid":"https://orcid.org/0000-0001-7359-4346","affiliations":[{"raw_affiliation_string":"Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research \u201cDemokritos\u201d, Athens, Greece","institution_ids":["https://openalex.org/I203474044"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"6"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.9850000143051147,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9793000221252441,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7551887035369873},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.38186994194984436},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.32084062695503235}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7551887035369873},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38186994194984436},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.32084062695503235}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3688671.3688739","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3688671.3688739","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 13th Hellenic Conference on Artificial Intelligence","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.1145/3688671.3688739","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3688671.3688739","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 13th Hellenic Conference on Artificial Intelligence","raw_type":"proceedings-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/2","score":0.5,"display_name":"Zero hunger"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1963788309","https://openalex.org/W1986356457","https://openalex.org/W1993765343","https://openalex.org/W1995383406","https://openalex.org/W2019465613","https://openalex.org/W2029723863","https://openalex.org/W2036479410","https://openalex.org/W2095530874","https://openalex.org/W2119267663","https://openalex.org/W2122199548","https://openalex.org/W2312787803","https://openalex.org/W2568485282","https://openalex.org/W2585152223","https://openalex.org/W2601081289","https://openalex.org/W2726670313","https://openalex.org/W2778051509","https://openalex.org/W2884430236","https://openalex.org/W2923693308","https://openalex.org/W2968443234","https://openalex.org/W2994626356","https://openalex.org/W3045213745","https://openalex.org/W3045701815","https://openalex.org/W3093491824","https://openalex.org/W3098370560","https://openalex.org/W3104644561","https://openalex.org/W3105774298","https://openalex.org/W4224861596","https://openalex.org/W4225405705","https://openalex.org/W4283464776","https://openalex.org/W4295723607","https://openalex.org/W4295725126","https://openalex.org/W4308810113","https://openalex.org/W4323531550","https://openalex.org/W4389866983"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W3046775127","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474"],"abstract_inverted_index":{"Hierarchical":[0],"multiscale":[1,36],"methods":[2,61],"are":[3],"essential":[4],"for":[5,46,66,90,163],"molecular":[6,68,119],"simulations":[7,121,135],"of":[8,35,49,140,148],"complex":[9],"chemical":[10],"systems,":[11,93],"such":[12],"as":[13,105],"organic":[14],"fluids":[15],"and":[16,26,126,153],"soft":[17,169],"matter":[18,170],"systems":[19,69],"in":[20,167],"order":[21],"to":[22,84,136],"reach":[23],"longer":[24],"length":[25],"time":[27],"scales.":[28],"Coarse-Graining":[29],"(CG)":[30],"is":[31,70],"often":[32],"the":[33,47,123,127,133,138,141],"basis":[34],"schemes.":[37],"Machine":[38,87],"Learning":[39],"(ML)":[40],"techniques":[41],"have":[42,157],"been":[43,158],"recently":[44],"explored":[45],"development":[48],"atomistic":[50,134],"force":[51,64,112],"fields":[52,65,113],"based":[53],"on":[54],"quantum":[55],"mechanical":[56],"calculations.":[57],"However,":[58],"integrating":[59],"ML":[60,142],"into":[62],"CG":[63,86,111,124,143,165],"bulk":[67,91,168],"still":[71],"rare.":[72],"In":[73],"this":[74],"work,":[75],"Graph":[76],"Convolutional":[77],"Neural":[78],"Network":[79],"(GCNN)":[80],"architectures":[81],"were":[82,115,130],"adopted":[83],"develop":[85],"Learned":[88],"potentials":[89],"amorphous":[92],"implementing":[94],"a":[95,99,106],"strategy":[96],"that":[97],"includes":[98],"force-matching":[100],"scheme":[101],"using":[102],"benzene":[103],"liquid":[104],"test":[107],"system.":[108],"The":[109,146],"ML-based":[110,164],"developed":[114],"evaluated":[116],"by":[117],"conducting":[118],"dynamics":[120],"at":[122],"level,":[125],"extracted":[128],"properties":[129],"compared":[131],"with":[132],"assess":[137],"effectiveness":[139],"interaction":[144],"potentials.":[145],"impact":[147],"hyperparameters,":[149],"loss":[150],"function":[151],"construction,":[152],"GCNN":[154],"architecture":[155],"size":[156],"examined,":[159],"providing":[160],"valuable":[161],"insights":[162],"approaches":[166],"systems.":[171]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}
