{"id":"https://openalex.org/W4412789389","doi":"https://doi.org/10.1021/acs.jcim.5c01262","title":"MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials","display_name":"MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials","publication_year":2025,"publication_date":"2025-07-31","ids":{"openalex":"https://openalex.org/W4412789389","doi":"https://doi.org/10.1021/acs.jcim.5c01262","pmid":"https://pubmed.ncbi.nlm.nih.gov/40742204"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01262","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01262","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007945775","display_name":"Tristan Maxson","orcid":"https://orcid.org/0000-0002-7668-8986"},"institutions":[{"id":"https://openalex.org/I17301866","display_name":"University of Alabama","ror":"https://ror.org/03xrrjk67","country_code":"US","type":"education","lineage":["https://openalex.org/I17301866"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tristan Maxson","raw_affiliation_strings":["Department of Chemical and Biological Engineering","University of Alabama"],"raw_orcid":"https://orcid.org/0000-0002-7668-8986","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"University of Alabama","institution_ids":["https://openalex.org/I17301866"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012021820","display_name":"Ademola Soyemi","orcid":"https://orcid.org/0000-0002-1914-3306"},"institutions":[{"id":"https://openalex.org/I17301866","display_name":"University of Alabama","ror":"https://ror.org/03xrrjk67","country_code":"US","type":"education","lineage":["https://openalex.org/I17301866"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ademola Soyemi","raw_affiliation_strings":["Department of Chemical and Biological Engineering","University of Alabama"],"raw_orcid":"https://orcid.org/0000-0002-1914-3306","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"University of Alabama","institution_ids":["https://openalex.org/I17301866"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046866779","display_name":"Xinglong Zhang","orcid":"https://orcid.org/0000-0003-1698-692X"},"institutions":[{"id":"https://openalex.org/I115228651","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09","country_code":"SG","type":"government","lineage":["https://openalex.org/I115228651"]},{"id":"https://openalex.org/I177725633","display_name":"Chinese University of Hong Kong","ror":"https://ror.org/00t33hh48","country_code":"HK","type":"education","lineage":["https://openalex.org/I177725633"]},{"id":"https://openalex.org/I3004594783","display_name":"Institute of High Performance Computing","ror":"https://ror.org/02n0ejh50","country_code":"SG","type":"facility","lineage":["https://openalex.org/I115228651","https://openalex.org/I3004594783","https://openalex.org/I91275662"]}],"countries":["HK","SG"],"is_corresponding":false,"raw_author_name":"Xinglong Zhang","raw_affiliation_strings":["Department of Chemistry, The Chinese University of Hong Kong, New Territories, Shatin, Hong Kong 999077, P. R. China","Institute of High Performance Computing (IHPC), Agency for Science, Technology, and Research (A*STAR), 1 Fusionopolis Way, #16\u221216 Connexis, Singapore 138632, Singapore"],"raw_orcid":"https://orcid.org/0000-0003-1698-692X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, The Chinese University of Hong Kong, New Territories, Shatin, Hong Kong 999077, P. R. China","institution_ids":["https://openalex.org/I177725633"]},{"raw_affiliation_string":"Institute of High Performance Computing (IHPC), Agency for Science, Technology, and Research (A*STAR), 1 Fusionopolis Way, #16\u221216 Connexis, Singapore 138632, Singapore","institution_ids":["https://openalex.org/I3004594783","https://openalex.org/I115228651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040919062","display_name":"Benjamin W. J. Chen","orcid":"https://orcid.org/0000-0003-3695-727X"},"institutions":[{"id":"https://openalex.org/I115228651","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09","country_code":"SG","type":"government","lineage":["https://openalex.org/I115228651"]},{"id":"https://openalex.org/I3004594783","display_name":"Institute of High Performance Computing","ror":"https://ror.org/02n0ejh50","country_code":"SG","type":"facility","lineage":["https://openalex.org/I115228651","https://openalex.org/I3004594783","https://openalex.org/I91275662"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Benjamin W. J. Chen","raw_affiliation_strings":["Institute of High Performance Computing (IHPC), Agency for Science, Technology, and Research (A*STAR), 1 Fusionopolis Way, #16\u221216 Connexis, Singapore 138632, Singapore"],"raw_orcid":"https://orcid.org/0000-0003-3695-727X","affiliations":[{"raw_affiliation_string":"Institute of High Performance Computing (IHPC), Agency for Science, Technology, and Research (A*STAR), 1 Fusionopolis Way, #16\u221216 Connexis, Singapore 138632, Singapore","institution_ids":["https://openalex.org/I3004594783","https://openalex.org/I115228651"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075727054","display_name":"Tibor Szilv\u00e1si","orcid":"https://orcid.org/0000-0002-4218-1570"},"institutions":[{"id":"https://openalex.org/I17301866","display_name":"University of Alabama","ror":"https://ror.org/03xrrjk67","country_code":"US","type":"education","lineage":["https://openalex.org/I17301866"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Tibor Szilv\u00e1si","raw_affiliation_strings":["Department of Chemical and Biological Engineering","University of Alabama"],"raw_orcid":"https://orcid.org/0000-0002-4218-1570","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"University of Alabama","institution_ids":["https://openalex.org/I17301866"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5075727054"],"corresponding_institution_ids":["https://openalex.org/I17301866"],"apc_list":null,"apc_paid":null,"fwci":2.2943,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.88921039,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"65","issue":"15","first_page":"8097","last_page":"8112"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9847000241279602,"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/T13552","display_name":"Advanced Materials Characterization Techniques","score":0.9846000075340271,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.82715904712677},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.5715242028236389},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5670647025108337},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5375620126724243},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.451625257730484},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3833249807357788},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.32739925384521484},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.06872263550758362},{"id":"https://openalex.org/keywords/cartography","display_name":"Cartography","score":0.056197017431259155}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.82715904712677},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.5715242028236389},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5670647025108337},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5375620126724243},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.451625257730484},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3833249807357788},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.32739925384521484},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.06872263550758362},{"id":"https://openalex.org/C58640448","wikidata":"https://www.wikidata.org/wiki/Q42515","display_name":"Cartography","level":1,"score":0.056197017431259155},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000074266","descriptor_name":"Materials Science","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000074266","descriptor_name":"Materials Science","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015040","descriptor_name":"Zirconium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015040","descriptor_name":"Zirconium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01262","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01262","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40742204","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40742204","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1931788431","display_name":null,"funder_award_id":"2245120","funder_id":"https://openalex.org/F4320337390","funder_display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems"},{"id":"https://openalex.org/G3944918260","display_name":null,"funder_award_id":"DE-AC02-05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5417754866","display_name":null,"funder_award_id":"DE-SC0024654","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G824380962","display_name":null,"funder_award_id":"DE-SC0023112","funder_id":"https://openalex.org/F4320337506","funder_display_name":"Advanced Scientific Computing Research"}],"funders":[{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337390","display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems","ror":"https://ror.org/0471zv972"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320337506","display_name":"Advanced Scientific Computing Research","ror":"https://ror.org/0012c7r22"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":128,"referenced_works":["https://openalex.org/W84766474","https://openalex.org/W171143577","https://openalex.org/W1932638149","https://openalex.org/W1967465549","https://openalex.org/W1969798710","https://openalex.org/W1975997599","https://openalex.org/W1979544533","https://openalex.org/W1981078764","https://openalex.org/W1981368803","https://openalex.org/W1987327282","https://openalex.org/W1988582848","https://openalex.org/W1989060947","https://openalex.org/W1991149034","https://openalex.org/W1991929246","https://openalex.org/W1992985800","https://openalex.org/W2001368885","https://openalex.org/W2007395042","https://openalex.org/W2016439995","https://openalex.org/W2031430816","https://openalex.org/W2036113194","https://openalex.org/W2037472972","https://openalex.org/W2069483681","https://openalex.org/W2079105963","https://openalex.org/W2080016912","https://openalex.org/W2080635178","https://openalex.org/W2083222334","https://openalex.org/W2083685412","https://openalex.org/W2084066092","https://openalex.org/W2086513155","https://openalex.org/W2086634221","https://openalex.org/W2094500482","https://openalex.org/W2100561975","https://openalex.org/W2122427541","https://openalex.org/W2147022472","https://openalex.org/W2197007850","https://openalex.org/W2320164150","https://openalex.org/W2333787883","https://openalex.org/W2410722695","https://openalex.org/W2415374455","https://openalex.org/W2566642125","https://openalex.org/W2594183968","https://openalex.org/W2601081289","https://openalex.org/W2775708988","https://openalex.org/W2791898345","https://openalex.org/W2800301423","https://openalex.org/W2923693308","https://openalex.org/W2943626891","https://openalex.org/W2944664588","https://openalex.org/W2964386661","https://openalex.org/W2971894235","https://openalex.org/W2976720228","https://openalex.org/W2980888952","https://openalex.org/W2981741943","https://openalex.org/W3000291311","https://openalex.org/W3010906965","https://openalex.org/W3022916199","https://openalex.org/W3027308092","https://openalex.org/W3035839386","https://openalex.org/W3087198660","https://openalex.org/W3088728644","https://openalex.org/W3091625402","https://openalex.org/W3092570256","https://openalex.org/W3093999435","https://openalex.org/W3099141305","https://openalex.org/W3099782627","https://openalex.org/W3099906879","https://openalex.org/W3100541053","https://openalex.org/W3106017885","https://openalex.org/W3109385342","https://openalex.org/W3111738094","https://openalex.org/W3113299989","https://openalex.org/W3119697748","https://openalex.org/W3127915450","https://openalex.org/W3133977920","https://openalex.org/W3139561730","https://openalex.org/W3164155994","https://openalex.org/W3183883309","https://openalex.org/W3184588947","https://openalex.org/W3186459065","https://openalex.org/W3187930852","https://openalex.org/W3196864746","https://openalex.org/W3206217501","https://openalex.org/W3210084966","https://openalex.org/W4220675519","https://openalex.org/W4224259747","https://openalex.org/W4225405705","https://openalex.org/W4281260663","https://openalex.org/W4283699517","https://openalex.org/W4284888099","https://openalex.org/W4290566704","https://openalex.org/W4293089302","https://openalex.org/W4312531314","https://openalex.org/W4315631504","https://openalex.org/W4316020907","https://openalex.org/W4318952097","https://openalex.org/W4319162181","https://openalex.org/W4321085451","https://openalex.org/W4322766470","https://openalex.org/W4362523109","https://openalex.org/W4365504247","https://openalex.org/W4383995031","https://openalex.org/W4385406529","https://openalex.org/W4386213267","https://openalex.org/W4386280173","https://openalex.org/W4387012447","https://openalex.org/W4387047970","https://openalex.org/W4391376951","https://openalex.org/W4391709366","https://openalex.org/W4391816475","https://openalex.org/W4392404475","https://openalex.org/W4393002362","https://openalex.org/W4393280718","https://openalex.org/W4393373529","https://openalex.org/W4394853928","https://openalex.org/W4395074578","https://openalex.org/W4396666606","https://openalex.org/W4399176479","https://openalex.org/W4399303478","https://openalex.org/W4400267902","https://openalex.org/W4400526657","https://openalex.org/W4401233871","https://openalex.org/W4404374367","https://openalex.org/W4405499204","https://openalex.org/W4405802229","https://openalex.org/W4406895787","https://openalex.org/W4407948128","https://openalex.org/W4408535282","https://openalex.org/W4410217876"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W4234711916","https://openalex.org/W2027108423","https://openalex.org/W1855666948","https://openalex.org/W2758561209","https://openalex.org/W1548095260","https://openalex.org/W2343361478","https://openalex.org/W2781711915","https://openalex.org/W2112817590","https://openalex.org/W1555291398"],"abstract_inverted_index":{"We":[0,73,138],"present":[1],"MS25,":[2],"a":[3,24,274,305],"benchmark":[4],"data":[5,182,292],"set":[6,293],"for":[7,103,172,189,321],"evaluating":[8,246],"machine":[9],"learning":[10],"interatomic":[11],"potentials":[12],"(MLIPs)":[13],"across":[14,85],"diverse":[15],"materials-relevant":[16],"systems":[17],"including":[18],"MgO":[19],"surfaces,":[20],"liquid":[21],"water,":[22],"zeolites,":[23],"catalytic":[25],"Pt":[26],"surface":[27],"reaction,":[28],"high-entropy":[29],"alloys":[30],"(HEAs),":[31],"and":[32,42,46,56,70,100,113,124,180,192,207,232,237,245,300],"disordered":[33,108],"Zr-oxides.":[34],"Five":[35],"MLIP":[36,193,205,259,265,297],"architectures":[37,206,266],"(MACE,":[38],"NequIP,":[39],"Allegro,":[40],"MTP,":[41],"Torch-ANI)":[43],"are":[44,184,208,317],"trained":[45,146],"tested,":[47],"focusing":[48],"not":[49,128],"only":[50],"on":[51,81,147,169],"traditional":[52],"metrics":[53,84,315],"(energies,":[54],"forces,":[55],"stresses)":[57],"but":[58],"also":[59],"explicitly":[60],"validating":[61],"derived":[62],"physical":[63],"observables":[64],"such":[65,110,282],"as":[66,111,144,186,197,283],"lattice":[67],"constants,":[68],"volumes,":[69],"reaction":[71],"barriers.":[72],"find":[74],"that":[75,119,220,316],"most":[76],"models":[77,145],"reach":[78],"comparable":[79],"accuracy":[80,228],"standard":[82],"error":[83,102,203,314],"the":[86,133,268,271],"simple":[87,277],"systems,":[88],"although":[89],"equivariant":[90,264],"MLIPs":[91,97],"offer":[92],"1.5-2\u00d7":[93],"improvements":[94,229],"over":[95],"nonequivariant":[96],"in":[98,122,141,202,230,313],"energy":[99,123,231],"force":[101,125,233],"structurally":[104,159],"complex":[105],"or":[106],"compositionally":[107],"environments":[109],"HEAs":[112],"Zr-O":[114,181],"systems.":[115],"Our":[116],"analysis":[117],"highlights":[118],"low":[120],"errors":[121,234,249],"predictions":[126,157],"do":[127],"guarantee":[129],"reliable":[130],"observables,":[131],"emphasizing":[132],"necessity":[134],"of":[135,158,270],"explicit":[136],"validation.":[137],"demonstrate":[139],"limitations":[140],"cross-framework":[142],"transferability,":[143,244],"one":[148],"zeolite":[149],"framework":[150,301],"(CHA)":[151],"fail":[152],"to":[153,156,256,319],"reliably":[154],"generalize":[155],"distinct":[160],"frameworks":[161],"(e.g.,":[162],"MFI).":[163],"Size-extensive":[164],"tests":[165,188],"show":[166,199],"some":[167],"dependence":[168],"system":[170,272],"size":[171],"MgO,":[173],"resulting":[174],"from":[175,226],"forced":[176],"periodicity.":[177],"The":[178],"HEA":[179],"sets":[183],"identified":[185],"challenging":[187],"future":[190],"benchmarks":[191],"model":[194,239],"architecture":[195],"developments":[196],"they":[198],"significant":[200],"differentiation":[201],"between":[204,290],"still":[209],"relatively":[210],"difficult":[211],"at":[212],"1000":[213],"training":[214],"images.":[215],"Moving":[216],"forward,":[217],"we":[218,261],"recommend":[219],"benchmarking":[221],"efforts":[222],"shift":[223],"their":[224,248],"focus":[225],"marginal":[227],"toward":[235],"identifying":[236],"understanding":[238],"failure":[240],"modes,":[241],"rigorously":[242],"assessing":[243],"how":[247],"affect":[250],"observable":[251],"predictions.":[252],"For":[253,276],"researchers":[254],"looking":[255],"choose":[257],"an":[258],"architecture,":[260],"suggest":[262],"selecting":[263],"if":[267],"complexity":[269],"is":[273],"challenge.":[275],"materials":[278],"problems,":[279],"auxiliary":[280],"features":[281],"integration":[284,302],"with":[285],"molecular":[286],"dynamics":[287],"engines,":[288],"trade-offs":[289],"computational":[291],"generation":[294],"cost":[295],"vs":[296],"inference":[298],"speed,":[299],"may":[303],"play":[304],"more":[306],"important":[307],"decision":[308],"factor":[309],"than":[310],"small":[311],"differences":[312],"unlikely":[318],"matter":[320],"production-level":[322],"research.":[323]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":2}],"updated_date":"2026-07-18T07:39:51.176621","created_date":"2025-10-10T00:00:00"}