{"id":"https://openalex.org/W4205572587","doi":"https://doi.org/10.1021/acs.jcim.1c00984","title":"MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization","display_name":"MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization","publication_year":2022,"publication_date":"2022-01-13","ids":{"openalex":"https://openalex.org/W4205572587","doi":"https://doi.org/10.1021/acs.jcim.1c00984","pmid":"https://pubmed.ncbi.nlm.nih.gov/35023741"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00984","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00984","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/1857849","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011349061","display_name":"Christopher L. Hanselman","orcid":null},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher L. Hanselman","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048515178","display_name":"Xiangyu Yin","orcid":"https://orcid.org/0000-0003-2868-1728"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiangyu Yin","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"],"raw_orcid":"https://orcid.org/0000-0003-2868-1728","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061592458","display_name":"David C. Miller","orcid":"https://orcid.org/0000-0002-7378-5625"},"institutions":[{"id":"https://openalex.org/I4210112314","display_name":"National Energy Technology Laboratory","ror":"https://ror.org/01x26mz03","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I4210112314","https://openalex.org/I4210118742"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David C. Miller","raw_affiliation_strings":["National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States"],"raw_orcid":"https://orcid.org/0000-0002-7378-5625","affiliations":[{"raw_affiliation_string":"National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States","institution_ids":["https://openalex.org/I4210112314"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048485981","display_name":"Chrysanthos E. Gounaris","orcid":"https://orcid.org/0000-0001-5779-2510"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Chrysanthos E. Gounaris","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"],"raw_orcid":"https://orcid.org/0000-0001-5779-2510","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States","institution_ids":["https://openalex.org/I74973139"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5048485981"],"corresponding_institution_ids":["https://openalex.org/I74973139"],"apc_list":null,"apc_paid":null,"fwci":0.2261,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.39661437,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"62","issue":"2","first_page":"295","last_page":"308"},"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12285","display_name":"Surface Chemistry and Catalysis","score":0.9843999743461609,"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/python","display_name":"Python (programming language)","score":0.7265446186065674},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6652871966362},{"id":"https://openalex.org/keywords/discrete-optimization","display_name":"Discrete optimization","score":0.4656065106391907},{"id":"https://openalex.org/keywords/optimization-problem","display_name":"Optimization problem","score":0.4205324351787567},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.34377726912498474},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.15937358140945435},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14039954543113708},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08905169367790222}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.7265446186065674},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6652871966362},{"id":"https://openalex.org/C145671259","wikidata":"https://www.wikidata.org/wiki/Q1493786","display_name":"Discrete optimization","level":3,"score":0.4656065106391907},{"id":"https://openalex.org/C137836250","wikidata":"https://www.wikidata.org/wiki/Q984063","display_name":"Optimization problem","level":2,"score":0.4205324351787567},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.34377726912498474},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.15937358140945435},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14039954543113708},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08905169367790222}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.1c00984","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00984","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:35023741","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35023741","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:1857849","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1857849","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":"","raw_type":""}],"best_oa_location":{"id":"pmh:oai:osti.gov:1857849","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1857849","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":"","raw_type":""},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","score":0.5099999904632568,"display_name":"Industry, innovation and infrastructure"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332353","display_name":"Office of Fossil Energy","ror":"https://ror.org/03ery9d53"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1976492731","https://openalex.org/W1992985800","https://openalex.org/W2007930753","https://openalex.org/W2015197254","https://openalex.org/W2016366655","https://openalex.org/W2019465613","https://openalex.org/W2024829514","https://openalex.org/W2061623168","https://openalex.org/W2106292145","https://openalex.org/W2120318938","https://openalex.org/W2130479394","https://openalex.org/W2134329894","https://openalex.org/W2139683943","https://openalex.org/W2142224432","https://openalex.org/W2189078301","https://openalex.org/W2262215104","https://openalex.org/W2511724423","https://openalex.org/W2517596840","https://openalex.org/W2593855134","https://openalex.org/W2601081289","https://openalex.org/W2741906484","https://openalex.org/W2742835787","https://openalex.org/W2765424044","https://openalex.org/W2799567665","https://openalex.org/W2809488807","https://openalex.org/W2884224590","https://openalex.org/W2885091377","https://openalex.org/W2892517456","https://openalex.org/W2901387949","https://openalex.org/W2904962740","https://openalex.org/W2916894754","https://openalex.org/W2936053551","https://openalex.org/W2940293587","https://openalex.org/W2943991376","https://openalex.org/W2948249870","https://openalex.org/W2976871409","https://openalex.org/W2985583783","https://openalex.org/W3169492220","https://openalex.org/W3205432578","https://openalex.org/W4293177929"],"related_works":["https://openalex.org/W2353523849","https://openalex.org/W2015972284","https://openalex.org/W3217415483","https://openalex.org/W92756106","https://openalex.org/W3104770499","https://openalex.org/W4285677055","https://openalex.org/W4375949242","https://openalex.org/W1992731528","https://openalex.org/W2007843488","https://openalex.org/W1994436307"],"abstract_inverted_index":{"Novel":[0],"materials":[1,24,75,133,158],"are":[2],"being":[3],"enabled":[4],"by":[5,30,35],"advances":[6],"in":[7,132,139],"synthesis":[8],"techniques":[9],"that":[10,78,101],"achieve":[11],"ever":[12],"better":[13],"control":[14],"over":[15],"the":[16,61,71,103,107,115,126,148],"atomic-scale":[17],"structure":[18],"of":[19,23,57,63,74,91,105,118],"materials.":[20,65,120],"The":[21],"pace":[22],"development":[25],"has":[26],"been":[27],"further":[28],"increased":[29],"high-throughput":[31],"computational":[32],"experiments":[33],"guided":[34],"informatics":[36],"and":[37,110,135,141],"machine":[38],"learning.":[39],"We":[40],"have":[41,95],"previously":[42],"demonstrated":[43],"complementary":[44],"approaches":[45],"using":[46],"mathematical":[47,143],"optimization":[48,76,86,112,144,154],"models":[49,113],"to":[50,124],"search":[51],"through":[52],"highly":[53],"combinatorial":[54],"design":[55,62,108,117],"spaces":[56],"atomic":[58],"arrangements,":[59],"guiding":[60],"nanostructured":[64,119,157],"In":[66],"this":[67],"paper,":[68],"we":[69,94],"highlight":[70],"common":[72],"features":[73],"problems":[77],"can":[79],"be":[80],"efficiently":[81],"modeled":[82],"via":[83],"mixed-integer":[84],"linear":[85],"models.":[87],"To":[88],"take":[89],"advantage":[90],"these":[92],"commonalities,":[93],"created":[96],"MatOpt,":[97],"a":[98],"Python":[99],"package":[100],"formalizes":[102],"process":[104],"representing":[106],"space":[109],"formulating":[111,140],"for":[114,150],"on-demand":[116],"This":[121],"tool":[122],"serves":[123],"bridge":[125],"gap":[127],"between":[128],"practitioners":[129],"with":[130,137],"expertise":[131,138],"science":[134],"those":[136],"solving":[142],"models,":[145],"effectively":[146],"lowering":[147],"barriers":[149],"applying":[151],"rigorous":[152],"numerical":[153],"capabilities":[155],"during":[156],"development.":[159]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":1}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
