{"id":"https://openalex.org/W4391846177","doi":"https://doi.org/10.1021/acs.jcim.3c01583","title":"<i>E</i><sub>min</sub>: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability","display_name":"<i>E</i><sub>min</sub>: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability","publication_year":2024,"publication_date":"2024-02-15","ids":{"openalex":"https://openalex.org/W4391846177","doi":"https://doi.org/10.1021/acs.jcim.3c01583","pmid":"https://pubmed.ncbi.nlm.nih.gov/38359461"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01583","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01583","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/biblio/2475465","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5028907288","display_name":"Andrew S. Lee","orcid":"https://orcid.org/0000-0001-5301-4295"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew S. Lee","raw_affiliation_strings":["Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024500335","display_name":"Sarah N. Elliott","orcid":"https://orcid.org/0000-0001-7463-3060"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sarah Elliott","raw_affiliation_strings":["Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058042607","display_name":"Hassan Harb","orcid":"https://orcid.org/0000-0002-6016-3122"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hassan Harb","raw_affiliation_strings":["Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021403239","display_name":"Logan Ward","orcid":"https://orcid.org/0000-0002-1323-5939"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Logan Ward","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032231503","display_name":"Ian Foster","orcid":"https://orcid.org/0000-0003-2129-5269"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ian Foster","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058864798","display_name":"Larry A. Curtiss","orcid":"https://orcid.org/0000-0001-8855-8006"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Larry Curtiss","raw_affiliation_strings":["Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089808892","display_name":"Rajeev S. Assary","orcid":"https://orcid.org/0000-0002-9571-3307"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajeev S. Assary","raw_affiliation_strings":["Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"affiliations":[{"raw_affiliation_string":"Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5021403239"],"corresponding_institution_ids":["https://openalex.org/I1282105669"],"apc_list":null,"apc_paid":null,"fwci":0.344,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.51579659,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"64","issue":"4","first_page":"1277","last_page":"1289"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9998000264167786,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9836999773979187,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/thermochemistry","display_name":"Thermochemistry","score":0.8300504684448242},{"id":"https://openalex.org/keywords/heuristic","display_name":"Heuristic","score":0.6948869228363037},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.588568389415741},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.567255973815918},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.46363016963005066},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.4497867524623871},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.41681960225105286},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.38228467106819153},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.27008917927742004},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2596641182899475},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2253425121307373},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.21718519926071167},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.18623724579811096},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12259244918823242},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1129971444606781},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.07691317796707153}],"concepts":[{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.8300504684448242},{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.6948869228363037},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.588568389415741},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.567255973815918},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.46363016963005066},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4497867524623871},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.41681960225105286},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.38228467106819153},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.27008917927742004},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2596641182899475},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2253425121307373},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.21718519926071167},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.18623724579811096},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12259244918823242},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1129971444606781},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.07691317796707153},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.3c01583","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01583","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:38359461","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38359461","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:2475465","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2475465","pdf_url":null,"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}],"best_oa_location":{"id":"pmh:oai:osti.gov:2475465","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2475465","pdf_url":null,"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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7300000190734863}],"awards":[{"id":"https://openalex.org/G4790718960","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320338284","funder_display_name":"Argonne National Laboratory"}],"funders":[{"id":"https://openalex.org/F4320338284","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1528130557","https://openalex.org/W1969374702","https://openalex.org/W1976439126","https://openalex.org/W1985043579","https://openalex.org/W1995436312","https://openalex.org/W2016587795","https://openalex.org/W2036060013","https://openalex.org/W2039827935","https://openalex.org/W2064535969","https://openalex.org/W2065628532","https://openalex.org/W2070072705","https://openalex.org/W2075711588","https://openalex.org/W2080635178","https://openalex.org/W2097365790","https://openalex.org/W2101234009","https://openalex.org/W2114704115","https://openalex.org/W2143426320","https://openalex.org/W2147421370","https://openalex.org/W2151356831","https://openalex.org/W2160592148","https://openalex.org/W2160790360","https://openalex.org/W2272700231","https://openalex.org/W2328708083","https://openalex.org/W2479926457","https://openalex.org/W2489236122","https://openalex.org/W2525399233","https://openalex.org/W2551323975","https://openalex.org/W2615827955","https://openalex.org/W2768827701","https://openalex.org/W2783658781","https://openalex.org/W2791355014","https://openalex.org/W2943761765","https://openalex.org/W2951046453","https://openalex.org/W2955551200","https://openalex.org/W2955949443","https://openalex.org/W2962862931","https://openalex.org/W2970235642","https://openalex.org/W2983477244","https://openalex.org/W2983997668","https://openalex.org/W3014154196","https://openalex.org/W3020867750","https://openalex.org/W3029255417","https://openalex.org/W3030402150","https://openalex.org/W3035545788","https://openalex.org/W3044640769","https://openalex.org/W3046236723","https://openalex.org/W3048565185","https://openalex.org/W3048777150","https://openalex.org/W3097145107","https://openalex.org/W3101155908","https://openalex.org/W3104388511","https://openalex.org/W3104850868","https://openalex.org/W3123775255","https://openalex.org/W3144059447","https://openalex.org/W3177228822","https://openalex.org/W3213403986","https://openalex.org/W4226381651","https://openalex.org/W4304690419","https://openalex.org/W4385671288","https://openalex.org/W4386316087","https://openalex.org/W4387527744","https://openalex.org/W4388166533","https://openalex.org/W4388500008"],"related_works":["https://openalex.org/W1572943104","https://openalex.org/W4244514184","https://openalex.org/W3092398131","https://openalex.org/W4400788730","https://openalex.org/W409089612","https://openalex.org/W4245507131","https://openalex.org/W2067924393","https://openalex.org/W1968667497","https://openalex.org/W2610402949","https://openalex.org/W4245238065"],"abstract_inverted_index":{"Predicting":[0],"the":[1,38,69],"synthesizability":[2,27,52,119],"of":[3,86],"a":[4,22,29,42,51,115],"new":[5,23,116],"molecule":[6,43],"remains":[7],"an":[8],"unsolved":[9],"challenge":[10],"that":[11,54,75],"chemists":[12],"have":[13],"long":[14],"tackled":[15],"with":[16],"heuristic":[17,107],"approaches.":[18],"Here,":[19],"we":[20],"report":[21],"method":[24],"for":[25,109,118],"predicting":[26],"using":[28],"simple":[30],"yet":[31],"accurate":[32,78],"thermochemical":[33],"descriptor.":[34],"We":[35,62],"introduce":[36],"<i>E</i><sub>min</sub>,":[37],"energy":[39,47],"difference":[40],"between":[41],"and":[44,59,73,82,106],"its":[45],"lowest":[46],"constitutional":[48],"isomer,":[49],"as":[50],"predictor":[53],"is":[55,77],"accurate,":[56],"physically":[57],"meaningful,":[58],"first-principles":[60,104],"based.":[61],"apply":[63],"<i>E</i><sub>min</sub>":[64,76],"to":[65,90,94],"134,000":[66],"molecules":[67],"in":[68],"QM9":[70],"data":[71],"set":[72],"find":[74],"when":[79,92],"used":[80,93,97],"alone":[81],"reduces":[83],"incorrect":[84],"predictions":[85],"\"synthesizable\"":[87],"by":[88],"up":[89],"52%":[91],"augment":[95],"commonly":[96],"prediction":[98,120],"methods.":[99,121],"Our":[100],"work":[101],"illustrates":[102],"how":[103],"thermochemistry":[105],"approximations":[108],"molecular":[110],"stability":[111],"are":[112],"complementary,":[113],"opening":[114],"direction":[117]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}
