{"id":"https://openalex.org/W7213347258","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198","title":"Fixed-configuration inversion of interaction potentials from equilibrium configurations at fixed state points","display_name":"Fixed-configuration inversion of interaction potentials from equilibrium configurations at fixed state points","publication_year":2026,"publication_date":"2026-09-15","ids":{"openalex":"https://openalex.org/W7213347258","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198"},"language":"en","primary_location":{"id":"doi:10.60893/figshare.jcp.c.8680198","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8680198","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"},"volume":null,"type":"other","is_traditional":false,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.60893/figshare.jcp.c.8680198","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5127821233","display_name":"XuRui Li","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"XuRui Li","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127831387","display_name":"Jianxiang Tian","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jianxiang Tian","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151830570","display_name":"Qiuju Chen","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Qiuju Chen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5151379852","display_name":"Yuan Liu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yuan Liu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.8833000063896179,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.8833000063896179,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.0210999995470047,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.01810000091791153,"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/inverse-potential-problem","display_name":"inverse potential problem","score":0.5189999938011169},{"id":"https://openalex.org/keywords/equilibrium-configurations","display_name":"equilibrium configurations","score":0.6129999756813049},{"id":"https://openalex.org/keywords/lennard-jones-system","display_name":"Lennard-Jones system","score":0.8259999752044678},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"radial distribution function","score":0.9110000133514404},{"id":"https://openalex.org/keywords/distance-histogram","display_name":"distance histogram","score":0.6029999852180481},{"id":"https://openalex.org/keywords/uncertainty-quantification","display_name":"uncertainty quantification","score":0.675000011920929},{"id":"https://openalex.org/keywords/boltzmann-inversion","display_name":"Boltzmann inversion","score":0.765999972820282},{"id":"https://openalex.org/keywords/soft-matter","display_name":"soft matter","score":0.4189999997615814}],"concepts":[{"id":"https://openalex.org/C1893757","wikidata":"https://www.wikidata.org/wiki/Q3653001","display_name":"Inversion (geology)","level":3,"score":0.6413999795913696},{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.5763999819755554},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.5220000147819519},{"id":"https://openalex.org/C45340560","wikidata":"https://www.wikidata.org/wiki/Q215382","display_name":"Disjoint sets","level":2,"score":0.4519999921321869},{"id":"https://openalex.org/C29406490","wikidata":"https://www.wikidata.org/wiki/Q1420659","display_name":"Fisher information","level":2,"score":0.4490000009536743},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.444599986076355},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4332999885082245},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.41179999709129333},{"id":"https://openalex.org/C135252773","wikidata":"https://www.wikidata.org/wiki/Q1567213","display_name":"Inverse problem","level":2,"score":0.4000999927520752},{"id":"https://openalex.org/C140479938","wikidata":"https://www.wikidata.org/wiki/Q5254619","display_name":"Iterated function","level":2,"score":0.37119999527931213},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3068999946117401},{"id":"https://openalex.org/C159694833","wikidata":"https://www.wikidata.org/wiki/Q2321565","display_name":"Iterative method","level":2,"score":0.30640000104904175},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.29919999837875366},{"id":"https://openalex.org/C149441793","wikidata":"https://www.wikidata.org/wiki/Q200726","display_name":"Probability distribution","level":2,"score":0.2865999937057495},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.2840999960899353},{"id":"https://openalex.org/C193999330","wikidata":"https://www.wikidata.org/wiki/Q834200","display_name":"Boltzmann distribution","level":2,"score":0.2757999897003174},{"id":"https://openalex.org/C80478641","wikidata":"https://www.wikidata.org/wiki/Q195771","display_name":"Sequential analysis","level":2,"score":0.2703000009059906},{"id":"https://openalex.org/C175634916","wikidata":"https://www.wikidata.org/wiki/Q17075777","display_name":"Potential of mean force","level":3,"score":0.2662000060081482},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.25699999928474426},{"id":"https://openalex.org/C137209882","wikidata":"https://www.wikidata.org/wiki/Q1403517","display_name":"Measurement uncertainty","level":2,"score":0.2540999948978424},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.25369998812675476},{"id":"https://openalex.org/C2777210771","wikidata":"https://www.wikidata.org/wiki/Q4927124","display_name":"Block (permutation group theory)","level":2,"score":0.25360000133514404},{"id":"https://openalex.org/C131157278","wikidata":"https://www.wikidata.org/wiki/Q51363","display_name":"Thermodynamic equilibrium","level":2,"score":0.25290000438690186},{"id":"https://openalex.org/C103784038","wikidata":"https://www.wikidata.org/wiki/Q386228","display_name":"Cumulative distribution function","level":3,"score":0.25200000405311584},{"id":"https://openalex.org/C35304006","wikidata":"https://www.wikidata.org/wiki/Q5962","display_name":"Boltzmann constant","level":2,"score":0.25049999356269836},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.25049999356269836}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.60893/figshare.jcp.c.8680198","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8680198","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"},{"id":"doi:10.60893/figshare.jcp.c.8680198.v1","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198.v1","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8680198.v1","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"}],"best_oa_location":{"id":"doi:10.60893/figshare.jcp.c.8680198","doi":"https://doi.org/10.60893/figshare.jcp.c.8680198","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8680198","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7162785039","https://openalex.org/W2330135771","https://openalex.org/W2071820222","https://openalex.org/W2058760581","https://openalex.org/W3136130073","https://openalex.org/W106028818","https://openalex.org/W6991966207","https://openalex.org/W2104324926","https://openalex.org/W2072418402","https://openalex.org/W2005069776"],"abstract_inverted_index":{"Recovering":[0],"interaction":[1],"potentials":[2],"from":[3,32,43],"structural":[4],"information":[5],"is":[6,102],"a":[7,19,36,81,190],"fundamental":[8],"inverse":[9,87],"problem":[10],"in":[11,148,198],"statistical":[12,135],"physics":[13],"and":[14,58,69,89,99,106,107,111,129,156,164,181,211],"soft-matter":[15],"research.":[16],"We":[17,76],"investigate":[18],"force-sampling":[20],"implementation":[21],"of":[22,61,93,125],"fixed-configuration":[23,228],"inversion":[24,120,145,206],"for":[25,80,227],"particle-resolved":[26],"equilibrium":[27,74],"configurations.":[28],"A":[29,137],"distance-histogram":[30],"estimate":[31],"10,000":[33],"configurations":[34,63],"provides":[35],"fixed,":[37],"potential-independent":[38],"target,":[39],"whereas":[40],"forces":[41],"recalculated":[42],"the":[44,78,103,109,115,119,122,126,131,143,149,169,208],"current":[45],"trial":[46],"potential":[47,128],"on":[48],"fixed":[49],"coordinate":[50],"subsets":[51,60],"generate":[52],"smooth,":[53],"potential-dependent":[54],"responses.":[55],"Disjoint":[56],"training":[57],"validation":[59,154],"200":[62],"each":[64],"enable":[65],"validation-controlled":[66,212],"checkpoint":[67],"selection":[68],"termination":[70],"without":[71],"generating":[72],"new":[73],"trajectories.":[75],"test":[77],"method":[79],"three-dimensional":[82],"Lennard-Jones":[83],"system":[84],"at":[85,180],"reduced":[86,90],"temperature":[88],"number":[91,104],"densities":[92],"0.01,":[94],"0.70,":[95],"0.75,":[96],"0.80,":[97],"0.85,":[98],"0.90,":[100],"where":[101],"density":[105],"are":[108],"energy":[110],"length":[112],"scales.":[113],"Over":[114],"reliable":[116],"radial":[117,151],"interval,":[118],"recovers":[121],"principal":[123],"features":[124],"reference":[127],"reproduces":[130],"target":[132,150],"structure":[133],"within":[134],"resolution.":[136],"trajectory":[138],"block":[139],"bootstrap":[140],"that":[141],"repeats":[142],"complete":[144],"quantifies":[146],"uncertainty":[147],"distribution":[152],"function,":[153],"response,":[155],"recovered":[157],"potential,":[158],"identifying":[159],"sparse":[160],"low-density":[161],"pair":[162,166],"statistics":[163],"limited":[165],"occupancy":[167],"near":[168],"repulsive":[170],"core":[171],"as":[172,220],"important":[173],"sources.":[174],"Independent":[175],"forward":[176],"molecular":[177],"dynamics":[178],"simulations":[179],"0.90":[182],"confirm":[183],"reproduction":[184],"under":[185,207],"renewed":[186],"sampling.":[187],"At":[188],",":[189],"matched":[191],"comparison":[192],"showed":[193],"an":[194,221],"approximately":[195],"204-fold":[196],"reduction":[197],"wall-clock":[199],"cost":[200],"relative":[201],"to":[202],"conventional":[203],"iterative":[204],"Boltzmann":[205],"present":[209],"implementations":[210],"stopping":[213],"protocol.":[214],"These":[215],"results":[216],"establish":[217],"force":[218],"sampling":[219],"efficient,":[222],"statistically":[223],"controlled":[224],"response":[225],"estimator":[226],"pair-potential":[229],"inversion.":[230]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-09-16T00:00:00"}