{"id":"https://openalex.org/W4414114246","doi":"https://doi.org/10.1021/acs.jcim.5c01355","title":"Transferable Neural Network Potentials and Condensed Phase Properties","display_name":"Transferable Neural Network Potentials and Condensed Phase Properties","publication_year":2025,"publication_date":"2025-09-11","ids":{"openalex":"https://openalex.org/W4414114246","doi":"https://doi.org/10.1021/acs.jcim.5c01355","pmid":"https://pubmed.ncbi.nlm.nih.gov/40935126"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01355","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01355","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01355?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01355?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5117299024","display_name":"Anna Katharina Picha","orcid":null},"institutions":[{"id":"https://openalex.org/I126792128","display_name":"Institute of Applied Physics","ror":"https://ror.org/01km14z09","country_code":"UA","type":"facility","lineage":["https://openalex.org/I126792128","https://openalex.org/I149851306"]},{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I4210138427","display_name":"Computational Physics (United States)","ror":"https://ror.org/03grsxg62","country_code":"US","type":"company","lineage":["https://openalex.org/I4210138427"]},{"id":"https://openalex.org/I4210145278","display_name":"Institute of Applied Physics and Computational Mathematics","ror":"https://ror.org/03sxpbt26","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210145278"]}],"countries":["AT","CN","UA","US"],"is_corresponding":false,"raw_author_name":"Anna Katharina Picha","raw_affiliation_strings":["Faculty of Chemistry, Institute of Computational Biological Chemistry","University of Vienna","Vienna Doctoral School of Chemistry (DosChem)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Institute of Computational Biological Chemistry","institution_ids":["https://openalex.org/I4210138427","https://openalex.org/I126792128","https://openalex.org/I4210145278"]},{"raw_affiliation_string":"University of Vienna","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"Vienna Doctoral School of Chemistry (DosChem)","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075536851","display_name":"Marcus Wieder","orcid":"https://orcid.org/0000-0003-2631-8415"},"institutions":[{"id":"https://openalex.org/I40695006","display_name":"Open Geospatial Consortium","ror":"https://ror.org/00fsdxs93","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40695006"]},{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":null,"type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marcus Wieder","raw_affiliation_strings":["Open Molecular Software Foundation","Open Molecular Software Foundation, Davis, California 95616, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]},{"raw_affiliation_string":"Open Molecular Software Foundation, Davis, California 95616, United States","institution_ids":["https://openalex.org/I40695006","https://openalex.org/I4400573198"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042360417","display_name":"Stefan Boresch","orcid":"https://orcid.org/0000-0002-2793-6656"},"institutions":[{"id":"https://openalex.org/I126792128","display_name":"Institute of Applied Physics","ror":"https://ror.org/01km14z09","country_code":"UA","type":"facility","lineage":["https://openalex.org/I126792128","https://openalex.org/I149851306"]},{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I4210138427","display_name":"Computational Physics (United States)","ror":"https://ror.org/03grsxg62","country_code":"US","type":"company","lineage":["https://openalex.org/I4210138427"]},{"id":"https://openalex.org/I4210145278","display_name":"Institute of Applied Physics and Computational Mathematics","ror":"https://ror.org/03sxpbt26","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210145278"]}],"countries":["AT","CN","UA","US"],"is_corresponding":true,"raw_author_name":"Stefan Boresch","raw_affiliation_strings":["Faculty of Chemistry, Institute of Computational Biological Chemistry","University of Vienna"],"raw_orcid":"https://orcid.org/0000-0002-2793-6656","affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Institute of Computational Biological Chemistry","institution_ids":["https://openalex.org/I4210138427","https://openalex.org/I126792128","https://openalex.org/I4210145278"]},{"raw_affiliation_string":"University of Vienna","institution_ids":["https://openalex.org/I129774422"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5042360417"],"corresponding_institution_ids":["https://openalex.org/I126792128","https://openalex.org/I129774422","https://openalex.org/I4210138427","https://openalex.org/I4210145278"],"apc_list":null,"apc_paid":null,"fwci":1.8301,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.8568964,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"65","issue":"18","first_page":"9483","last_page":"9496"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9997000098228455,"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":0.9997000098228455,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9921000003814697,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9581999778747559,"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/phase","display_name":"Phase (matter)","score":0.588699996471405},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.5056999921798706},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.48840001225471497},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.47269999980926514},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.41499999165534973},{"id":"https://openalex.org/keywords/compressibility","display_name":"Compressibility","score":0.412200003862381},{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.4072999954223633}],"concepts":[{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.588699996471405},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.5056999921798706},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.48840001225471497},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.47269999980926514},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4553000032901764},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4438999891281128},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.41499999165534973},{"id":"https://openalex.org/C84655787","wikidata":"https://www.wikidata.org/wiki/Q8067817","display_name":"Compressibility","level":2,"score":0.412200003862381},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.4072999954223633},{"id":"https://openalex.org/C133347239","wikidata":"https://www.wikidata.org/wiki/Q486921","display_name":"Isothermal process","level":2,"score":0.3961000144481659},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.3887999951839447},{"id":"https://openalex.org/C148043351","wikidata":"https://www.wikidata.org/wiki/Q4456944","display_name":"Current (fluid)","level":2,"score":0.3483000099658966},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.34470000863075256},{"id":"https://openalex.org/C81302675","wikidata":"https://www.wikidata.org/wiki/Q7834034","display_name":"Transferable utility","level":3,"score":0.31850001215934753},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.28839999437332153},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.27799999713897705},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.27309998869895935},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.26840001344680786}],"mesh":[{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c01355","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01355","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01355?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40935126","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40935126","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:europepmc.org:11267354","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12458686","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:12458686","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12458686/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c01355","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01355","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c01355?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4414114246.pdf"},"referenced_works_count":71,"referenced_works":["https://openalex.org/W29514145","https://openalex.org/W1548618691","https://openalex.org/W1974084010","https://openalex.org/W1976499671","https://openalex.org/W1978189250","https://openalex.org/W1983279838","https://openalex.org/W1991794210","https://openalex.org/W1997772366","https://openalex.org/W2018940383","https://openalex.org/W2021520922","https://openalex.org/W2025444507","https://openalex.org/W2027408247","https://openalex.org/W2031107710","https://openalex.org/W2035687084","https://openalex.org/W2060433756","https://openalex.org/W2067076385","https://openalex.org/W2070753604","https://openalex.org/W2071755929","https://openalex.org/W2132905138","https://openalex.org/W2162166182","https://openalex.org/W2170711116","https://openalex.org/W2206954826","https://openalex.org/W2299046272","https://openalex.org/W2409419062","https://openalex.org/W2470768373","https://openalex.org/W2510475640","https://openalex.org/W2541404351","https://openalex.org/W2910857709","https://openalex.org/W2949223833","https://openalex.org/W2962729078","https://openalex.org/W2967766509","https://openalex.org/W3034390843","https://openalex.org/W3035839386","https://openalex.org/W3122731408","https://openalex.org/W3126679164","https://openalex.org/W3159653252","https://openalex.org/W3187024189","https://openalex.org/W4205426733","https://openalex.org/W4220709636","https://openalex.org/W4225405705","https://openalex.org/W4250390446","https://openalex.org/W4295996317","https://openalex.org/W4300537282","https://openalex.org/W4306313211","https://openalex.org/W4310241334","https://openalex.org/W4312043350","https://openalex.org/W4313545414","https://openalex.org/W4321435541","https://openalex.org/W4379768497","https://openalex.org/W4380551896","https://openalex.org/W4385406529","https://openalex.org/W4387087390","https://openalex.org/W4388870365","https://openalex.org/W4390528994","https://openalex.org/W4391852598","https://openalex.org/W4391972455","https://openalex.org/W4393025231","https://openalex.org/W4393199847","https://openalex.org/W4400082588","https://openalex.org/W4400408742","https://openalex.org/W4402681508","https://openalex.org/W4402849591","https://openalex.org/W4402930836","https://openalex.org/W4403104228","https://openalex.org/W4406535365","https://openalex.org/W4408307608","https://openalex.org/W4409170662","https://openalex.org/W4409919879","https://openalex.org/W4410105070","https://openalex.org/W4410498985","https://openalex.org/W6910466986"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1985010875"],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"Transferable":[7],"neural":[8],"network":[9],"potentials":[10,197],"(NNP)":[11],"are":[12,56,62,98],"undergoing":[13],"rapid":[14],"development.":[15,43],"Many":[16],"practical":[17],"applications":[18,211],"of":[19,83,103,112,128,135,172,209],"NNPs":[20,27,52,61,85,117],"focus":[21],"on":[22,48],"single":[23,57],"molecules;":[24],"e.g.,":[25],"using":[26],"as":[28,73,125],"a":[29,109],"fast":[30],"replacement":[31],"for":[32,36,170,206],"quantum":[33],"chemical":[34],"methods":[35],"dihedral":[37],"angle":[38],"scans":[39],"in":[40,95,121],"force":[41],"field":[42],"Similarly,":[44],"the":[45,76,80,100,104,163,173,194],"reference":[46],"data":[47],"which":[49,94],"most":[50,96],"transferable":[51,84,116],"have":[53],"been":[54],"trained":[55],"molecule":[58],"properties.":[59],"As":[60],"beginning":[63],"to":[64,67,89,180,185],"be":[65],"used":[66],"simulate":[68],"more":[69],"complex":[70],"systems,":[71],"such":[72,124],"solute\u2013solvent":[74],"simulations,":[75],"question":[77],"arises":[78],"whether":[79],"current":[81],"generation":[82],"is":[86],"accurate":[87],"enough":[88],"reproduce":[90],"condensed":[91,186],"phase":[92,187],"properties,":[93],"cases":[97],"outside":[99],"training":[101],"domain":[102],"models.":[105],"Here":[106],"we":[107,156],"present":[108],"first":[110],"analysis":[111],"how":[113],"well":[114],"two":[115],"(ANI-2x,":[118],"MACE-OFF23(S/M))":[119],"perform":[120],"reproducing":[122],"properties":[123],"density,":[126],"heat":[127,130],"vaporization,":[129],"capacity,":[131],"and":[132,148,162,175,215],"isothermal":[133],"compressibility":[134],"several":[136],"pure":[137],"liquids":[138],"(water,":[139],"methanol,":[140],"acetone,":[141],"benzene,":[142],"n":[143],"-hexane":[144],"at":[145,151],"room":[146],"temperature,":[147],"N":[149],"-methylacetamide":[150],"100":[152],"C).":[153],"In":[154],"addition,":[155],"examine":[157],"selected":[158],"radial":[159],"distribution":[160],"functions":[161],"self-diffusion":[164],"constant.":[165],"We":[166],"find":[167],"specific":[168],"weaknesses":[169],"each":[171],"models,":[174],"seemingly":[176],"small":[177],"flaws":[178],"lead":[179],"poor":[181],"performance":[182],"when":[183],"applied":[184],"simulations.":[188],"The":[189],"varied":[190],"outcomes":[191],"observed":[192],"with":[193],"machine":[195],"learning":[196],"suggest":[198],"that,":[199],"currently,":[200],"selecting":[201],"an":[202],"architecture":[203],"or":[204],"model":[205],"all-NNP":[207],"simulations":[208],"real-world":[210],"requires":[212],"careful":[213],"consideration":[214],"testing.":[216]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
