{"id":"https://openalex.org/W4391323438","doi":"https://doi.org/10.1002/jcc.27313","title":"A neural network potential based on pairwise resolved atomic forces and energies","display_name":"A neural network potential based on pairwise resolved atomic forces and energies","publication_year":2024,"publication_date":"2024-01-29","ids":{"openalex":"https://openalex.org/W4391323438","doi":"https://doi.org/10.1002/jcc.27313","pmid":"https://pubmed.ncbi.nlm.nih.gov/38284556"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.27313","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27313","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27313","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27313","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059238338","display_name":"Jas Kalayan","orcid":"https://orcid.org/0000-0002-6833-1864"},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jas Kalayan","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK"],"raw_orcid":"https://orcid.org/0000-0002-6833-1864","affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]},{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087389103","display_name":"Ismaeel Ramzan","orcid":null},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I2800939219","display_name":"RIKEN Center for Brain Science","ror":"https://ror.org/04j1n1c04","country_code":"JP","type":"facility","lineage":["https://openalex.org/I2800939219","https://openalex.org/I4210110652"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB","JP"],"is_corresponding":false,"raw_author_name":"Ismaeel Ramzan","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","Neural Circuits and Computations Unit RIKEN Center for Brain Science  Wako Japan","Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK","Neural Circuits and Computations Unit RIKEN Center for Brain Science Wako Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]},{"raw_affiliation_string":"Neural Circuits and Computations Unit RIKEN Center for Brain Science  Wako Japan","institution_ids":["https://openalex.org/I2800939219"]},{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]},{"raw_affiliation_string":"Neural Circuits and Computations Unit RIKEN Center for Brain Science Wako Japan","institution_ids":["https://openalex.org/I2800939219"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067381908","display_name":"Christopher D. Williams","orcid":"https://orcid.org/0000-0002-5073-5924"},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christopher D. Williams","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK"],"raw_orcid":"https://orcid.org/0000-0002-5073-5924","affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]},{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045152103","display_name":"Richard A. Bryce","orcid":"https://orcid.org/0000-0002-8145-2345"},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Richard A. Bryce","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK"],"raw_orcid":"https://orcid.org/0000-0002-8145-2345","affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester  Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]},{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences University of Manchester Manchester UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063182512","display_name":"Neil A. Burton","orcid":"https://orcid.org/0000-0001-5773-3844"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Neil A. Burton","raw_affiliation_strings":["Department of Chemistry University of Manchester  Manchester UK","Department of Chemistry University of Manchester Manchester UK"],"raw_orcid":"https://orcid.org/0000-0001-5773-3844","affiliations":[{"raw_affiliation_string":"Department of Chemistry University of Manchester  Manchester UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"Department of Chemistry University of Manchester Manchester UK","institution_ids":["https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5045152103","https://openalex.org/A5063182512"],"corresponding_institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":{"value":4840,"currency":"USD","value_usd":4840},"fwci":0.9063,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.74027141,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"45","issue":"14","first_page":"1143","last_page":"1151"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980999827384949,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9947999715805054,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.719043493270874},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7158107757568359},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6013612747192383},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.5956942439079285},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5454013347625732},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.5242753028869629},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.522689700126648},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5190221071243286},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.47293710708618164},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.471998929977417},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42614853382110596},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.38620829582214355},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3193686604499817},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.26406487822532654},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.21837541460990906},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.20853382349014282},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.18475273251533508},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.151071697473526}],"concepts":[{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.719043493270874},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7158107757568359},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6013612747192383},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.5956942439079285},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5454013347625732},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.5242753028869629},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.522689700126648},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5190221071243286},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.47293710708618164},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.471998929977417},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42614853382110596},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38620829582214355},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3193686604499817},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.26406487822532654},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.21837541460990906},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.20853382349014282},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.18475273251533508},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.151071697473526},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/jcc.27313","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27313","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27313","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:38284556","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38284556","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 computational chemistry","raw_type":null},{"id":"pmh:oai:pure.atira.dk:openaire/28adb034-1adf-4e70-beab-26a8f64cd918","is_oa":false,"landing_page_url":"https://research.manchester.ac.uk/en/publications/28adb034-1adf-4e70-beab-26a8f64cd918","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Kalayan, J, Ramzan, I, Williams, C D, Bryce, R A & Burton, N A 2024, 'A neural network potential based on pairwise resolved atomic forces and energies', Journal of Computational Chemistry. https://doi.org/10.1002/jcc.27313","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1002/jcc.27313","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27313","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27313","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2430386476","display_name":null,"funder_award_id":"RPG-2020-059","funder_id":"https://openalex.org/F4320319993","funder_display_name":"Leverhulme Trust"}],"funders":[{"id":"https://openalex.org/F4320319993","display_name":"Leverhulme Trust","ror":"https://ror.org/012mzw131"},{"id":"https://openalex.org/F4320320291","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4391323438.pdf"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W1522301498","https://openalex.org/W1548606840","https://openalex.org/W1983152947","https://openalex.org/W2015688756","https://openalex.org/W2025444507","https://openalex.org/W2049475242","https://openalex.org/W2140095548","https://openalex.org/W2147993766","https://openalex.org/W2206840988","https://openalex.org/W2321043670","https://openalex.org/W2337403656","https://openalex.org/W2541404351","https://openalex.org/W2585152223","https://openalex.org/W2742127985","https://openalex.org/W2765910566","https://openalex.org/W2780173879","https://openalex.org/W2785813126","https://openalex.org/W2904141086","https://openalex.org/W2912317159","https://openalex.org/W2923693308","https://openalex.org/W2949223833","https://openalex.org/W2968558338","https://openalex.org/W3003009827","https://openalex.org/W3003486042","https://openalex.org/W3004281096","https://openalex.org/W3027308092","https://openalex.org/W3034390843","https://openalex.org/W3088807402","https://openalex.org/W3088965305","https://openalex.org/W3099813870","https://openalex.org/W3101744125","https://openalex.org/W3102400420","https://openalex.org/W3102448310","https://openalex.org/W3123300545","https://openalex.org/W3133931590","https://openalex.org/W3141927472","https://openalex.org/W4223547195","https://openalex.org/W4289755215","https://openalex.org/W4297259826","https://openalex.org/W4309390910","https://openalex.org/W4315707169","https://openalex.org/W4321435541","https://openalex.org/W6631190155","https://openalex.org/W6676380218"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W2487162673","https://openalex.org/W2793211469","https://openalex.org/W2949152769","https://openalex.org/W4372354731","https://openalex.org/W2807634898","https://openalex.org/W2745001401","https://openalex.org/W2384578608","https://openalex.org/W4390245091","https://openalex.org/W999821167"],"abstract_inverted_index":{"Molecular":[0],"simulations":[1],"have":[2,35],"become":[3],"a":[4,47,55,75,138],"key":[5],"tool":[6],"in":[7,96,108,116,129,146],"molecular":[8,24,56,76,167],"and":[9,70,90,93,158,171],"materials":[10],"design.":[11],"Machine":[12],"learning":[13],"(ML)-based":[14],"potential":[15],"energy":[16,68,89],"functions":[17],"offer":[18],"the":[19,37,62,72,81,100,109,160,166],"prospect":[20],"of":[21,103,120,162,174],"simulating":[22],"complex":[23],"systems":[25],"efficiently":[26],"at":[27],"quantum":[28],"chemical":[29],"accuracy.":[30],"In":[31],"previous":[32],"work,":[33],"we":[34,59,153],"introduced":[36],"ML-based":[38],"PairF-Net":[39,63,86,163],"approach":[40],"to":[41,51,65,74,126,164],"neural":[42],"network":[43],"potentials,":[44],"that":[45,114],"adopts":[46],"pairwise":[48],"interatomic":[49],"scheme":[50],"predicting":[52],"forces":[53,170],"within":[54,80],"system.":[57],"Here,":[58],"further":[60,112],"develop":[61],"model":[64,73,87],"intrinsically":[66],"incorporate":[67],"conservation":[69],"couple":[71],"mechanical":[77],"(MM)":[78],"environment":[79],"OpenMM":[82],"package.":[83],"The":[84],"updated":[85],"yields":[88],"force":[91,127],"predictions":[92,128],"dynamical":[94,172],"distributions":[95,173],"good":[97],"agreement":[98],"with":[99],"rMD17":[101],"dataset":[102,141],"ten":[104,144],"small":[105,121],"organic":[106],"molecules":[107,122,145],"gas-phase.":[110],"We":[111,136],"show":[113],"these":[115,143,175],"vacuo":[117],"ML":[118],"models":[119],"can":[123],"be":[124],"applied":[125],"aqueous":[130],"solution":[131,176],"via":[132,178],"hybrid":[133],"ML/MM":[134,179],"simulations.":[135,180],"present":[137],"new":[139],"benchmark":[140],"for":[142],"solution,":[147],"obtained":[148],"from":[149],"QM/MM":[150],"simulations,":[151],"which":[152],"denote":[154],"as":[155],"rMD17-aq":[156],"(https://zenodo.org/records/10048644);":[157],"assess":[159],"ability":[161],"reproduce":[165],"energy,":[168],"atomic":[169],"conformations":[177]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2}],"updated_date":"2025-12-26T23:08:49.675405","created_date":"2025-10-10T00:00:00"}