{"id":"https://openalex.org/W4406895787","doi":"https://doi.org/10.1021/acs.jcim.4c01847","title":"Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation","display_name":"Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation","publication_year":2025,"publication_date":"2025-01-28","ids":{"openalex":"https://openalex.org/W4406895787","doi":"https://doi.org/10.1021/acs.jcim.4c01847","pmid":"https://pubmed.ncbi.nlm.nih.gov/39874212"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01847","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01847","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":true,"oa_status":"green","oa_url":"https://www.osti.gov/servlets/purl/2538113","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5039863591","display_name":"Luan G. F. dos Santos","orcid":"https://orcid.org/0000-0002-5979-148X"},"institutions":[{"id":"https://openalex.org/I12315562","display_name":"Texas Tech University","ror":"https://ror.org/0405mnx93","country_code":"US","type":"education","lineage":["https://openalex.org/I12315562"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Luan G. F. dos Santos","raw_affiliation_strings":["Department of Chemistry and Biochemistry","Texas Tech University","Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry","institution_ids":[]},{"raw_affiliation_string":"Texas Tech University","institution_ids":["https://openalex.org/I12315562"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States","institution_ids":["https://openalex.org/I12315562"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081624801","display_name":"Benjamin Nebgen","orcid":"https://orcid.org/0000-0001-5310-3263"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin T. Nebgen","raw_affiliation_strings":["Los Alamos National Laboratory","Theoretical Division","Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"],"affiliations":[{"raw_affiliation_string":"Los Alamos National Laboratory","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"Theoretical Division","institution_ids":[]},{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025334398","display_name":"Alice E. A. Allen","orcid":"https://orcid.org/0000-0002-8727-8333"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alice E. A. Allen","raw_affiliation_strings":["Center for Nonlinear Studies","Los Alamos National Laboratory","Theoretical Division","Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"],"affiliations":[{"raw_affiliation_string":"Center for Nonlinear Studies","institution_ids":[]},{"raw_affiliation_string":"Los Alamos National Laboratory","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"Theoretical Division","institution_ids":[]},{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085438122","display_name":"Brenden W. Hamilton","orcid":"https://orcid.org/0000-0002-4524-2201"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brenden W. Hamilton","raw_affiliation_strings":["Los Alamos National Laboratory","Theoretical Division","Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"],"affiliations":[{"raw_affiliation_string":"Los Alamos National Laboratory","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"Theoretical Division","institution_ids":[]},{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082444088","display_name":"Sakib Matin","orcid":"https://orcid.org/0000-0001-5166-2838"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sakib Matin","raw_affiliation_strings":["Center for Nonlinear Studies","Los Alamos National Laboratory","Theoretical Division","Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"],"affiliations":[{"raw_affiliation_string":"Center for Nonlinear Studies","institution_ids":[]},{"raw_affiliation_string":"Los Alamos National Laboratory","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"Theoretical Division","institution_ids":[]},{"raw_affiliation_string":"Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004656368","display_name":"Justin S. Smith","orcid":"https://orcid.org/0000-0001-7314-7896"},"institutions":[{"id":"https://openalex.org/I4210127875","display_name":"Nvidia (United States)","ror":"https://ror.org/03jdj4y14","country_code":"US","type":"company","lineage":["https://openalex.org/I4210127875"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Justin S. Smith","raw_affiliation_strings":["NVIDIA Corp","NVIDIA Corp., Santa Clara, California 95050-2519, United States"],"affiliations":[{"raw_affiliation_string":"NVIDIA Corp","institution_ids":[]},{"raw_affiliation_string":"NVIDIA Corp., Santa Clara, California 95050-2519, United States","institution_ids":["https://openalex.org/I4210127875"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045395248","display_name":"Richard A. Messerly","orcid":"https://orcid.org/0000-0003-1321-4246"},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]},{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Richard A. Messerly","raw_affiliation_strings":["Los Alamos National Laboratory","National Center for Computational Sciences Division","Oak Ridge National Laboratory","Theoretical Division","National Center for Computational Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"],"affiliations":[{"raw_affiliation_string":"Los Alamos National Laboratory","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"National Center for Computational Sciences Division","institution_ids":[]},{"raw_affiliation_string":"Oak Ridge National Laboratory","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"Theoretical Division","institution_ids":[]},{"raw_affiliation_string":"National Center for Computational Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States","institution_ids":["https://openalex.org/I1343871089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5045395248"],"corresponding_institution_ids":["https://openalex.org/I1289243028","https://openalex.org/I1343871089"],"apc_list":null,"apc_paid":null,"fwci":4.8539,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.95295743,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"3","first_page":"1198","last_page":"1210"},"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":0.9944000244140625,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9934999942779541,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4136281907558441},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3822671175003052},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3664969801902771},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33839988708496094},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.32298752665519714}],"concepts":[{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4136281907558441},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3822671175003052},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3664969801902771},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33839988708496094},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.32298752665519714}],"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":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080486","descriptor_name":"Computational Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.4c01847","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01847","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:39874212","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39874212","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:osti.gov:2561292","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2561292","pdf_url":"https://www.osti.gov/servlets/purl/2538113","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:2538113","is_oa":true,"landing_page_url":"www.osti.gov/servlets/purl/2538113","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:osti.gov:2561292","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2561292","pdf_url":"https://www.osti.gov/servlets/purl/2538113","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1127810244","display_name":null,"funder_award_id":"89233218CNA0000","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1406813184","display_name":null,"funder_award_id":"89233218CNA000","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G1489425746","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1527848044","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G189715294","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320337744","funder_display_name":"Chemical Sciences, Geosciences, and Biosciences Division"},{"id":"https://openalex.org/G2296932962","display_name":null,"funder_award_id":"DE-AC05-00OR227","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2445961536","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320337744","funder_display_name":"Chemical Sciences, Geosciences, and Biosciences Division"},{"id":"https://openalex.org/G2719257662","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G3064085521","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G3299391273","display_name":null,"funder_award_id":"E-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G3793674015","display_name":null,"funder_award_id":"9233218CNA000001","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G3965482671","display_name":null,"funder_award_id":"E-AC05-00OR22725","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G4423657506","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G4694431782","display_name":null,"funder_award_id":"DE-AC05-00OR2272","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G4950733632","display_name":null,"funder_award_id":"000001","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G5195000505","display_name":null,"funder_award_id":"Geosciences","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5728601243","display_name":null,"funder_award_id":"00001","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G5840121450","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G6083127429","display_name":null,"funder_award_id":"00001","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6453971233","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G6488227018","display_name":null,"funder_award_id":"DE-AC05-00OR227","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G691578896","display_name":null,"funder_award_id":"DE-AC05-00OR2272","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7038891139","display_name":null,"funder_award_id":"89233218","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G7114708214","display_name":null,"funder_award_id":"DE-AC05-00OR2272","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G7188606538","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F5375429187","funder_display_name":"Triad National Security"},{"id":"https://openalex.org/G7500863821","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G7851296133","display_name":null,"funder_award_id":"9233218CNA000001","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7977574923","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320315466","funder_display_name":"Center for Integrated Nanotechnologies"},{"id":"https://openalex.org/G7995982022","display_name":null,"funder_award_id":"DE-AC05","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8414908677","display_name":null,"funder_award_id":"DE-AC0","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8475621901","display_name":null,"funder_award_id":"20230435ECR","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"},{"id":"https://openalex.org/G8659807574","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8799952057","display_name":null,"funder_award_id":"DE-AC05-00OR22","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8803809456","display_name":null,"funder_award_id":"89233218CNA00000","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8906985441","display_name":null,"funder_award_id":"00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G996238640","display_name":null,"funder_award_id":"89233218CNA00000","funder_id":"https://openalex.org/F4320338304","funder_display_name":"Los Alamos National Laboratory"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320309537","display_name":"Texas Tech University","ror":"https://ror.org/0405mnx93"},{"id":"https://openalex.org/F4320315466","display_name":"Center for Integrated Nanotechnologies","ror":"https://ror.org/031yh0y38"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320337744","display_name":"Chemical Sciences, Geosciences, and Biosciences Division","ror":null},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"},{"id":"https://openalex.org/F4320338304","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67"},{"id":"https://openalex.org/F5375429187","display_name":"Triad National Security","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4406895787.pdf","grobid_xml":"https://content.openalex.org/works/W4406895787.grobid-xml"},"referenced_works_count":62,"referenced_works":["https://openalex.org/W26088913","https://openalex.org/W1972895056","https://openalex.org/W1973191689","https://openalex.org/W1975997599","https://openalex.org/W1981056065","https://openalex.org/W1998725642","https://openalex.org/W2048726254","https://openalex.org/W2060526630","https://openalex.org/W2084694036","https://openalex.org/W2105722596","https://openalex.org/W2155155530","https://openalex.org/W2316446290","https://openalex.org/W2333787883","https://openalex.org/W2511310272","https://openalex.org/W2511867836","https://openalex.org/W2541404351","https://openalex.org/W2566642125","https://openalex.org/W2746244909","https://openalex.org/W2761704992","https://openalex.org/W2767267126","https://openalex.org/W2785813126","https://openalex.org/W2886802770","https://openalex.org/W2895112602","https://openalex.org/W2947788635","https://openalex.org/W2954088480","https://openalex.org/W2954996726","https://openalex.org/W3009413739","https://openalex.org/W3021480024","https://openalex.org/W3022256936","https://openalex.org/W3033786083","https://openalex.org/W3035027245","https://openalex.org/W3038008928","https://openalex.org/W3043464017","https://openalex.org/W3086372695","https://openalex.org/W3094905049","https://openalex.org/W3101643101","https://openalex.org/W3102400420","https://openalex.org/W3102845444","https://openalex.org/W3103689700","https://openalex.org/W3112699941","https://openalex.org/W3119291344","https://openalex.org/W3121252325","https://openalex.org/W3123322699","https://openalex.org/W3125411724","https://openalex.org/W3126732720","https://openalex.org/W3127915450","https://openalex.org/W3129775554","https://openalex.org/W3130255721","https://openalex.org/W3133931590","https://openalex.org/W3155265294","https://openalex.org/W3176872900","https://openalex.org/W3188919968","https://openalex.org/W4280533865","https://openalex.org/W4283021369","https://openalex.org/W4308917845","https://openalex.org/W4365447662","https://openalex.org/W4381799222","https://openalex.org/W4388728942","https://openalex.org/W4389866983","https://openalex.org/W4392553098","https://openalex.org/W4393221721","https://openalex.org/W4400734331"],"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/W2935759653","https://openalex.org/W2078814861","https://openalex.org/W2527526854"],"abstract_inverted_index":{"In":[0],"the":[1,17,34,82,96,105,114,155,169,186,190],"field":[2],"of":[3,20,192],"computational":[4],"chemistry,":[5],"predicting":[6],"bond":[7,41,128,172],"dissociation":[8,71,115,129,173],"energies":[9],"(BDEs)":[10],"presents":[11],"well-known":[12],"challenges,":[13],"particularly":[14],"due":[15],"to":[16,65,99,183],"multireference":[18,143],"character":[19],"reactive":[21,57,101,162,196],"systems.":[22],"Many":[23],"chemical":[24],"reactions":[25],"involve":[26],"configurations":[27],"where":[28],"single-reference":[29],"methods":[30],"fall":[31],"short,":[32],"as":[33,81,131,133],"electronic":[35],"structure":[36],"can":[37,158],"significantly":[38,180],"change":[39],"during":[40],"breaking.":[42],"As":[43],"generating":[44],"training":[45,106],"data":[46,107,112,119],"for":[47,150,175],"partially":[48],"broken":[49],"bonds":[50],"is":[51],"a":[52],"challenging":[53],"task,":[54],"even":[55],"state-of-the-art":[56],"machine":[58],"learning":[59],"interatomic":[60],"potentials":[61],"(MLIPs)":[62],"often":[63],"fail":[64],"predict":[66],"reliable":[67],"BDEs":[68,170],"and":[69,76,171,178],"smooth":[70,127],"curves.":[72],"By":[73],"contrast,":[74],"simple":[75],"inexpensive":[77,110],"physics-based":[78],"models,":[79],"such":[80,91],"well-established":[83],"Morse":[84,97,111],"potential,":[85],"do":[86],"not":[87],"suffer":[88],"from":[89],"any":[90,141],"limitations.":[92],"This":[93,117],"work":[94],"leverages":[95],"potential":[98],"improve":[100,159],"MLIPs":[102,125],"by":[103],"augmenting":[104],"set":[108],"with":[109,126],"along":[113],"pathways.":[116],"physics-constrained":[118],"augmentation":[120],"(PCDA)":[121],"approach":[122,157],"results":[123],"in":[124],"curves":[130,174],"well":[132],"near":[134],"coupled-cluster":[135],"level":[136],"BDEs,":[137],"all":[138,176],"without":[139],"requiring":[140],"expensive":[142],"quantum":[144],"mechanical":[145],"calculations.":[146],"A":[147],"case":[148],"study":[149],"methane":[151],"combustion":[152],"demonstrates":[153],"how":[154],"PCDA":[156],"an":[160],"existing":[161],"MLIP,":[163],"namely,":[164],"ANI-1xnr.":[165],"Not":[166],"only":[167],"are":[168],"radicals":[177],"molecules":[179],"improved":[181],"compared":[182],"ANI-1xnr":[184,193],"but":[185],"PCDA-trained":[187],"MLIP":[188],"retains":[189],"reliability":[191],"when":[194],"performing":[195],"molecular":[197],"dynamics":[198],"simulations.":[199]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":7}],"updated_date":"2026-04-13T07:58:08.660418","created_date":"2025-10-10T00:00:00"}