{"id":"https://openalex.org/W7224389338","doi":"https://doi.org/10.26434/chemrxiv.15011258/v2","title":"Correcting the Liquid Densities of Universal Machine-Learning Interatomic Potentials Using Local-Number-Density Repulsion","display_name":"Correcting the Liquid Densities of Universal Machine-Learning Interatomic Potentials Using Local-Number-Density Repulsion","publication_year":2026,"publication_date":"2026-10-29","ids":{"openalex":"https://openalex.org/W7224389338","doi":"https://doi.org/10.26434/chemrxiv.15011258/v2"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15011258/v2","doi":"https://doi.org/10.26434/chemrxiv.15011258/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011258/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011258/v2","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011258/v2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5062131971","display_name":"Shunsuke Mieda","orcid":"https://orcid.org/0009-0008-2295-6819","observed_orcids":["https://orcid.org/0009-0008-2295-6819"]},"institutions":[{"id":"https://openalex.org/I4210102907","display_name":"Asahi Kasei (Japan)","ror":"https://ror.org/018wp0236","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210102907"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Shunsuke Mieda","raw_affiliation_strings":["Platform Laboratory for Science &amp; Technology, Asahi Kasei Corporation, 2-1 Samejima, Fuji, Shizuoka, Japan, 416-8501"],"raw_orcid":"https://orcid.org/0009-0008-2295-6819","affiliations":[{"raw_affiliation_string":"Platform Laboratory for Science &amp; Technology, Asahi Kasei Corporation, 2-1 Samejima, Fuji, Shizuoka, Japan, 416-8501","institution_ids":["https://openalex.org/I4210102907"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5062131971"],"corresponding_institution_ids":["https://openalex.org/I4210102907"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9771000146865845,"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":0.9771000146865845,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.02019999921321869,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0007999999797903001,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.9670000076293945},{"id":"https://openalex.org/keywords/equation-of-state","display_name":"equation of state","score":0.5860000252723694},{"id":"https://openalex.org/keywords/water","display_name":"water","score":0.41999998688697815},{"id":"https://openalex.org/keywords/ethanol","display_name":"ethanol","score":1.0},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.7870000004768372},{"id":"https://openalex.org/keywords/enthalpy-of-vaporization","display_name":"enthalpy of vaporization","score":0.9890000224113464},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.8169999718666077},{"id":"https://openalex.org/keywords/dispersion-interactions","display_name":"dispersion interactions","score":0.375}],"concepts":[{"id":"https://openalex.org/C129844170","wikidata":"https://www.wikidata.org/wiki/Q41299","display_name":"Quadratic equation","level":2,"score":0.5566999912261963},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.46459999680519104},{"id":"https://openalex.org/C2992523068","wikidata":"https://www.wikidata.org/wiki/Q11435","display_name":"Liquid state","level":2,"score":0.42739999294281006},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4239000082015991},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.40849998593330383},{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.39169999957084656},{"id":"https://openalex.org/C2989277613","wikidata":"https://www.wikidata.org/wiki/Q283","display_name":"Liquid water","level":2,"score":0.3898000121116638},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.3806000053882599},{"id":"https://openalex.org/C188154048","wikidata":"https://www.wikidata.org/wiki/Q6803609","display_name":"Mean absolute error","level":3,"score":0.35580000281333923},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3443000018596649},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.34130001068115234},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.3393999934196472},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3353999853134155},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.3176000118255615},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31119999289512634},{"id":"https://openalex.org/C27753989","wikidata":"https://www.wikidata.org/wiki/Q284885","display_name":"Superposition principle","level":2,"score":0.30570000410079956},{"id":"https://openalex.org/C2983502797","wikidata":"https://www.wikidata.org/wiki/Q828402","display_name":"Energy density","level":2,"score":0.30469998717308044},{"id":"https://openalex.org/C121089165","wikidata":"https://www.wikidata.org/wiki/Q6889796","display_name":"Moduli","level":2,"score":0.2985000014305115},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.289000004529953},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2784999907016754},{"id":"https://openalex.org/C53810900","wikidata":"https://www.wikidata.org/wiki/Q214967","display_name":"Equation of state","level":2,"score":0.2782999873161316},{"id":"https://openalex.org/C2986087423","wikidata":"https://www.wikidata.org/wiki/Q487756","display_name":"Specific heat","level":2,"score":0.26919999718666077},{"id":"https://openalex.org/C60478076","wikidata":"https://www.wikidata.org/wiki/Q3036835","display_name":"Reference data","level":2,"score":0.2680000066757202},{"id":"https://openalex.org/C193867417","wikidata":"https://www.wikidata.org/wiki/Q6889814","display_name":"Modulus","level":2,"score":0.2667999863624573},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.26190000772476196},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.2590000033378601},{"id":"https://openalex.org/C2777027219","wikidata":"https://www.wikidata.org/wiki/Q1284190","display_name":"Constant (computer programming)","level":2,"score":0.25540000200271606}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15011258/v2","doi":"https://doi.org/10.26434/chemrxiv.15011258/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011258/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011258/v2","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15011258/v2","doi":"https://doi.org/10.26434/chemrxiv.15011258/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011258/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15011258/v2","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7224389338.pdf","grobid_xml":"https://content.openalex.org/works/W7224389338.grobid-xml"},"referenced_works_count":67,"referenced_works":["https://openalex.org/W1969176456","https://openalex.org/W1971044734","https://openalex.org/W1976774792","https://openalex.org/W1983922143","https://openalex.org/W1985272737","https://openalex.org/W2002782616","https://openalex.org/W2003949305","https://openalex.org/W2005220728","https://openalex.org/W2006009797","https://openalex.org/W2011200310","https://openalex.org/W2025444507","https://openalex.org/W2030841140","https://openalex.org/W2033086537","https://openalex.org/W2035266068","https://openalex.org/W2040023515","https://openalex.org/W2040818206","https://openalex.org/W2051381895","https://openalex.org/W2059629484","https://openalex.org/W2068972463","https://openalex.org/W2071109799","https://openalex.org/W2092205890","https://openalex.org/W2148941593","https://openalex.org/W2169854623","https://openalex.org/W2418973097","https://openalex.org/W2520205627","https://openalex.org/W2593761649","https://openalex.org/W2601081289","https://openalex.org/W2760917849","https://openalex.org/W2782113496","https://openalex.org/W2911997094","https://openalex.org/W2954088480","https://openalex.org/W2971894235","https://openalex.org/W3093149769","https://openalex.org/W3141927472","https://openalex.org/W3168247670","https://openalex.org/W4282041110","https://openalex.org/W4309244032","https://openalex.org/W4310135808","https://openalex.org/W4376226284","https://openalex.org/W4386740800","https://openalex.org/W4391464120","https://openalex.org/W4391631778","https://openalex.org/W4391852598","https://openalex.org/W4393972487","https://openalex.org/W4403933188","https://openalex.org/W4404111146","https://openalex.org/W4406237260","https://openalex.org/W4407131489","https://openalex.org/W4407925765","https://openalex.org/W4409069046","https://openalex.org/W4409901056","https://openalex.org/W4410113994","https://openalex.org/W4412555154","https://openalex.org/W4416015471","https://openalex.org/W4416524231","https://openalex.org/W4417034882","https://openalex.org/W4417191530","https://openalex.org/W6891811738","https://openalex.org/W6944687171","https://openalex.org/W7131432983","https://openalex.org/W7133333646","https://openalex.org/W7135217344","https://openalex.org/W7143356135","https://openalex.org/W7163178478","https://openalex.org/W7165144824","https://openalex.org/W7167461761","https://openalex.org/W7171424943"],"related_works":["https://openalex.org/W7118020002","https://openalex.org/W7223757720","https://openalex.org/W4396913311","https://openalex.org/W4406237260","https://openalex.org/W7125975692","https://openalex.org/W7125673655","https://openalex.org/W7126276477","https://openalex.org/W4220692926","https://openalex.org/W4417349453","https://openalex.org/W4417010125"],"abstract_inverted_index":{"Universal":[0],"machine-learning":[1],"interatomic":[2],"potentials":[3],"(MLIPs)":[4],"such":[5],"as":[6],"UMA,":[7,91],"trained":[8],"on":[9],"reference":[10],"data":[11],"from":[12,104,129,159],"meta-generalized":[13],"gradient":[14],"approximation":[15],"or":[16],"hybrid":[17],"functionals":[18],"that":[19,45],"incorporate":[20],"dispersion":[21],"interactions,":[22],"often":[23],"overestimate":[24],"molecular-liquid":[25],"densities,":[26],"thereby":[27],"placing":[28],"every":[29,112],"property":[30],"computed":[31],"at":[32,35],"constant":[33],"pressure":[34],"the":[36,48,55,68,76,92,95,109,125,152,156],"wrong":[37],"state":[38,71],"point.":[39],"This":[40],"study":[41],"proposes":[42],"a":[43,50],"correction":[44,93],"adds":[46],"to":[47,67,106,131,148,161],"MLIP":[49],"repulsive":[51],"energy":[52],"quadratic":[53],"in":[54],"local":[56],"number":[57],"density":[58,96,157],"of":[59,70,72,101,117,121,134,140,143,165,170],"each":[60],"atom,":[61],"with":[62,163],"two":[63],"coefficients":[64,154],"fitted":[65],"only":[66],"equations":[69],"water":[73],"and":[74,78,114,136],"ethanol;":[75],"forces":[77],"stresses":[79],"follow":[80],"analytically,":[81],"so":[82],"neither":[83],"electronic-structure":[84],"calculations":[85],"nor":[86],"retraining":[87],"is":[88],"required.":[89],"For":[90],"reduces":[94],"mean":[97],"absolute":[98],"error":[99,110],"(MAE)":[100],"22":[102,166],"liquids":[103,167],"10.8%":[105],"2.5%,":[107],"lowering":[108],"for":[111],"liquid":[113],"bringing":[115],"20":[116],"them":[118],"within":[119,168],"\u00b15%":[120,169],"experiment,":[122],"while":[123],"improving":[124],"bulk":[126],"modulus":[127],"(MAE":[128],"71.6%":[130],"22.1%),":[132],"heat":[133],"vaporization,":[135],"second":[137],"hydration":[138],"shell":[139],"water,":[141],"none":[142],"which":[144],"was":[145],"calibrated.":[146],"Applied":[147],"SevenNet-Omni":[149],"without":[150],"recalibration,":[151],"same":[153],"reduce":[155],"MAE":[158],"8.2%":[160],"1.8%,":[162],"21":[164],"experiment.":[171]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-30T00:00:00"}
