{"id":"https://openalex.org/W7131437306","doi":"https://doi.org/10.1109/icdm65498.2025.00143","title":"Accelerating Long-Term Molecular Dynamics with Physics-Informed Time-Series Forecasting","display_name":"Accelerating Long-Term Molecular Dynamics with Physics-Informed Time-Series Forecasting","publication_year":2025,"publication_date":"2025-11-12","ids":{"openalex":"https://openalex.org/W7131437306","doi":"https://doi.org/10.1109/icdm65498.2025.00143"},"language":null,"primary_location":{"id":"doi:10.1109/icdm65498.2025.00143","is_oa":false,"landing_page_url":"https://doi.org/10.1109/icdm65498.2025.00143","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 IEEE International Conference on Data Mining (ICDM)","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/A5101936199","display_name":"Hung L\u00ea","orcid":"https://orcid.org/0000-0002-3126-184X"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Hung Le","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126819465","display_name":"Sherif Abbas","orcid":null},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Sherif Abbas","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126816338","display_name":"Minh Hoang Nguyen","orcid":null},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Minh Hoang Nguyen","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126792641","display_name":"Van Dai Do","orcid":null},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Van Dai Do","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126846967","display_name":"Huu Hiep Nguyen","orcid":null},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Huu Hiep Nguyen","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5126817266","display_name":"Dung Nguyen","orcid":null},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Dung Nguyen","raw_affiliation_strings":["Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Initiative, Deakin University,Geelong,Australia","institution_ids":["https://openalex.org/I149704539"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5101936199"],"corresponding_institution_ids":["https://openalex.org/I149704539"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.77219648,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1340","last_page":"1349"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12261","display_name":"Statistical Mechanics and Entropy","score":0.1005999967455864,"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"}},"topics":[{"id":"https://openalex.org/T12261","display_name":"Statistical Mechanics and Entropy","score":0.1005999967455864,"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/T12814","display_name":"Gaussian Processes and Bayesian Inference","score":0.0754999965429306,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.06620000302791595,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5837000012397766},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.5834000110626221},{"id":"https://openalex.org/keywords/trajectory","display_name":"Trajectory","score":0.5748999714851379},{"id":"https://openalex.org/keywords/inference","display_name":"Inference","score":0.5411999821662903},{"id":"https://openalex.org/keywords/reliability","display_name":"Reliability (semiconductor)","score":0.47189998626708984},{"id":"https://openalex.org/keywords/uncertainty-quantification","display_name":"Uncertainty quantification","score":0.42149999737739563},{"id":"https://openalex.org/keywords/system-dynamics","display_name":"System dynamics","score":0.32429999113082886}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6172999739646912},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5837000012397766},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5834000110626221},{"id":"https://openalex.org/C13662910","wikidata":"https://www.wikidata.org/wiki/Q193139","display_name":"Trajectory","level":2,"score":0.5748999714851379},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.5411999821662903},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.47189998626708984},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.44749999046325684},{"id":"https://openalex.org/C32230216","wikidata":"https://www.wikidata.org/wiki/Q7882499","display_name":"Uncertainty quantification","level":2,"score":0.42149999737739563},{"id":"https://openalex.org/C77405623","wikidata":"https://www.wikidata.org/wiki/Q598451","display_name":"System dynamics","level":2,"score":0.32429999113082886},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.32420000433921814},{"id":"https://openalex.org/C116672817","wikidata":"https://www.wikidata.org/wiki/Q1454986","display_name":"Physical system","level":2,"score":0.32190001010894775},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.3151000142097473},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.2808000147342682},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2734000086784363},{"id":"https://openalex.org/C140031139","wikidata":"https://www.wikidata.org/wiki/Q79897","display_name":"Morse code","level":2,"score":0.2703999876976013},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.266400009393692},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.26440000534057617}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/icdm65498.2025.00143","is_oa":false,"landing_page_url":"https://doi.org/10.1109/icdm65498.2025.00143","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 IEEE International Conference on Data Mining (ICDM)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Climate action","id":"https://metadata.un.org/sdg/13","score":0.6069055795669556}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1981368803","https://openalex.org/W2003301106","https://openalex.org/W2005386550","https://openalex.org/W2079199763","https://openalex.org/W2083222334","https://openalex.org/W2323178299","https://openalex.org/W2788664391","https://openalex.org/W2972246420","https://openalex.org/W3019533439","https://openalex.org/W3034992681","https://openalex.org/W3125691257","https://openalex.org/W4282975272","https://openalex.org/W4382203079","https://openalex.org/W4396723792","https://openalex.org/W4404836681","https://openalex.org/W4407850823","https://openalex.org/W4415266147","https://openalex.org/W6940324572"],"related_works":[],"abstract_inverted_index":{"Efficient":[0],"molecular":[1],"dynamics":[2],"(MD)":[3],"simulation":[4,40,91],"is":[5],"vital":[6],"for":[7],"understanding":[8],"atomic-scale":[9],"processes":[10],"in":[11,90,125],"materials":[12],"science":[13],"and":[14,65,109],"biophysics.":[15],"Traditional":[16],"density":[17],"functional":[18],"theory":[19],"(DFT)":[20],"methods":[21],"are":[22],"computationally":[23],"expensive,":[24],"which":[25],"limits":[26],"the":[27,99,107],"feasibility":[28],"of":[29,101,111,120,122],"long-term":[30],"simulations.":[31,134],"We":[32,60],"propose":[33],"a":[34,42,62,128],"novel":[35],"approach":[36],"that":[37,75],"formulates":[38],"MD":[39,123],"as":[41],"time-series":[43],"forecasting":[44,48],"problem,":[45],"enabling":[46],"advanced":[47],"models":[49],"to":[50,80,105,131],"predict":[51],"atomic":[52,78,112],"trajectories":[53],"via":[54],"displacements":[55],"rather":[56],"than":[57],"absolute":[58],"positions.":[59],"incorporate":[61],"physics-informed":[63],"loss":[64],"inference":[66],"mechanism":[67],"based":[68],"on":[69],"DFT-parametrised":[70],"pair-wise":[71],"Morse":[72],"potential":[73],"functions":[74],"penalize":[76],"unphysical":[77],"proximity":[79],"enforce":[81],"physical":[82],"plausibility.":[83],"Our":[84],"method":[85],"consistently":[86],"surpasses":[87],"standard":[88],"baselines":[89],"accuracy":[92],"across":[93],"diverse":[94],"materials.":[95],"The":[96],"results":[97],"highlight":[98],"importance":[100],"incorporating":[102],"physics":[103],"knowledge":[104],"enhance":[106],"reliability":[108],"precision":[110],"trajectory":[113],"forecasting.":[114],"Remarkably,":[115],"it":[116],"enables":[117],"stable":[118],"modeling":[119],"thousands":[121],"steps":[124],"minutes,":[126],"offering":[127],"scalable":[129],"alternative":[130],"costly":[132],"DFT":[133]},"counts_by_year":[],"updated_date":"2026-02-27T06:17:20.405678","created_date":"2026-02-26T00:00:00"}
