{"id":"https://openalex.org/W4385624265","doi":"https://doi.org/10.1109/eurocon56442.2023.10199088","title":"Coarse-Graining of Molecular Dynamics Using Neural Ordinary Differential Equations","display_name":"Coarse-Graining of Molecular Dynamics Using Neural Ordinary Differential Equations","publication_year":2023,"publication_date":"2023-07-06","ids":{"openalex":"https://openalex.org/W4385624265","doi":"https://doi.org/10.1109/eurocon56442.2023.10199088"},"language":"en","primary_location":{"id":"doi:10.1109/eurocon56442.2023.10199088","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1109/eurocon56442.2023.10199088","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE EUROCON 2023 - 20th International Conference on Smart Technologies","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5104153077","display_name":"Jakub L\u00e1la","orcid":null},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jakub L\u00e1la","raw_affiliation_strings":["Imperial College London,Department of Materials,London,United Kingdom","Department of Materials, Imperial College London, London, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Imperial College London,Department of Materials,London,United Kingdom","institution_ids":["https://openalex.org/I47508984"]},{"raw_affiliation_string":"Department of Materials, Imperial College London, London, United Kingdom","institution_ids":["https://openalex.org/I47508984"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040404299","display_name":"Stefano Angioletti\u2010Uberti","orcid":"https://orcid.org/0000-0003-2917-2415"},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stefano Angioletti-Uberti","raw_affiliation_strings":["Imperial College London,Department of Materials,London,United Kingdom","Department of Materials, Imperial College London, London, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Imperial College London,Department of Materials,London,United Kingdom","institution_ids":["https://openalex.org/I47508984"]},{"raw_affiliation_string":"Department of Materials, Imperial College London, London, United Kingdom","institution_ids":["https://openalex.org/I47508984"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0892,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.33518205,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":null,"issue":null,"first_page":"105","last_page":"110"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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":0.9998999834060669,"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/T11206","display_name":"Model Reduction and Neural Networks","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9884999990463257,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/granularity","display_name":"Granularity","score":0.82896488904953},{"id":"https://openalex.org/keywords/ode","display_name":"Ode","score":0.7825462818145752},{"id":"https://openalex.org/keywords/ordinary-differential-equation","display_name":"Ordinary differential equation","score":0.7058299779891968},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.6668345928192139},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6415769457817078},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5685192346572876},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.49258118867874146},{"id":"https://openalex.org/keywords/degrees-of-freedom","display_name":"Degrees of freedom (physics and chemistry)","score":0.46540743112564087},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.42420512437820435},{"id":"https://openalex.org/keywords/differential-equation","display_name":"Differential equation","score":0.4241047501564026},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37776684761047363},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.29102593660354614},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.23332521319389343},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21692368388175964},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17233312129974365},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.13689228892326355},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.12532886862754822},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1049240231513977}],"concepts":[{"id":"https://openalex.org/C177774035","wikidata":"https://www.wikidata.org/wiki/Q1246948","display_name":"Granularity","level":2,"score":0.82896488904953},{"id":"https://openalex.org/C34862557","wikidata":"https://www.wikidata.org/wiki/Q178985","display_name":"Ode","level":2,"score":0.7825462818145752},{"id":"https://openalex.org/C51544822","wikidata":"https://www.wikidata.org/wiki/Q465274","display_name":"Ordinary differential equation","level":3,"score":0.7058299779891968},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.6668345928192139},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6415769457817078},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5685192346572876},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.49258118867874146},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.46540743112564087},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42420512437820435},{"id":"https://openalex.org/C78045399","wikidata":"https://www.wikidata.org/wiki/Q11214","display_name":"Differential equation","level":2,"score":0.4241047501564026},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37776684761047363},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.29102593660354614},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.23332521319389343},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21692368388175964},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17233312129974365},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.13689228892326355},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12532886862754822},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1049240231513977},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"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/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/eurocon56442.2023.10199088","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1109/eurocon56442.2023.10199088","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE EUROCON 2023 - 20th International Conference on Smart Technologies","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7799999713897705,"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W2025444507","https://openalex.org/W2081697388","https://openalex.org/W2102495265","https://openalex.org/W2765372792","https://openalex.org/W2891365537","https://openalex.org/W2901995873","https://openalex.org/W2963755523","https://openalex.org/W2975293371","https://openalex.org/W2988055229","https://openalex.org/W2994626356","https://openalex.org/W3035935089","https://openalex.org/W3095682723","https://openalex.org/W3098370560","https://openalex.org/W3099423575","https://openalex.org/W3117280866","https://openalex.org/W3189182886","https://openalex.org/W3198230876","https://openalex.org/W3200208184","https://openalex.org/W3201073812","https://openalex.org/W4212774754","https://openalex.org/W4221154052","https://openalex.org/W4225405705","https://openalex.org/W4286897366","https://openalex.org/W4297730691","https://openalex.org/W4319162181","https://openalex.org/W4385624265","https://openalex.org/W6766978945"],"related_works":["https://openalex.org/W3082668976","https://openalex.org/W2517973022","https://openalex.org/W1543121148","https://openalex.org/W1580703421","https://openalex.org/W2996841952","https://openalex.org/W2618518959","https://openalex.org/W2231364979","https://openalex.org/W4295745414","https://openalex.org/W4382202915","https://openalex.org/W2489516236"],"abstract_inverted_index":{"Coarse-graining":[0],"(CG)":[1],"improves":[2],"computational":[3],"feasibility":[4],"of":[5,19,21,38,53],"simulating":[6],"complex":[7],"molecular":[8],"systems":[9],"(e.g.":[10],"proteins,":[11],"or":[12],"polymer":[13],"chains)":[14],"by":[15],"reducing":[16],"the":[17,43,48,89],"number":[18],"degrees":[20],"freedom":[22],"considered.":[23],"Here,":[24],"we":[25],"collect":[26],"many":[27],"particles":[28],"making":[29],"up":[30],"a":[31,35,75,80,84],"composite":[32],"body":[33],"to":[34,69],"single":[36],"centre":[37],"mass":[39],"and":[40,87],"orientation.":[41],"Defining":[42],"CG":[44,72,95],"interaction":[45],"potential":[46],"between":[47],"bodies":[49],"that":[50],"minimizes":[51],"loss":[52],"information":[54],"is":[55],"non-trivial":[56],"with":[57],"no":[58],"clear":[59],"analytical":[60],"solution.":[61],"We":[62,78],"use":[63],"neural":[64],"ordinary":[65],"differential":[66],"equations":[67],"(ODE)":[68],"learn":[70],"such":[71],"potentials":[73],"in":[74],"data-driven":[76],"manner.":[77],"show":[79],"proof-of-concept":[81],"application":[82],"on":[83],"toy":[85],"problem":[86],"outline":[88],"next":[90],"steps":[91],"towards":[92],"an":[93],"automated":[94],"software":[96],"pipeline.":[97]},"counts_by_year":[{"year":2023,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}