{"id":"https://openalex.org/W4376105703","doi":"https://doi.org/10.1088/2632-2153/acd434","title":"End-to-end AI framework for interpretable prediction of molecular and crystal properties","display_name":"End-to-end AI framework for interpretable prediction of molecular and crystal properties","publication_year":2023,"publication_date":"2023-05-10","ids":{"openalex":"https://openalex.org/W4376105703","doi":"https://doi.org/10.1088/2632-2153/acd434"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/acd434","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acd434","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acd434/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acd434/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100451863","display_name":"Hyun Park","orcid":"https://orcid.org/0000-0001-5550-5610"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hyun Park","raw_affiliation_strings":["Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, 405 N Mathews Ave, Urbana, Illinois, 61801-3028, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0001-5550-5610","affiliations":[{"raw_affiliation_string":"Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, 405 N Mathews Ave, Urbana, Illinois, 61801-3028, UNITED STATES","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103137196","display_name":"Ruijie Zhu","orcid":"https://orcid.org/0000-0001-9316-7245"},"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":"Ruijie Zhu","raw_affiliation_strings":["Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Room 2036, Evanston, Illinois, 60208-0001, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0001-9316-7245","affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Room 2036, Evanston, Illinois, 60208-0001, UNITED STATES","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059877418","display_name":"E. A. Huerta","orcid":"https://orcid.org/0000-0002-9682-3604"},"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":"E A Huerta","raw_affiliation_strings":["Data Science and Learning Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois, 60439-4801, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0002-9682-3604","affiliations":[{"raw_affiliation_string":"Data Science and Learning Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois, 60439-4801, UNITED STATES","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037024512","display_name":"Santanu Chaudhuri","orcid":"https://orcid.org/0000-0002-4328-2947"},"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":"Santanu Chaudhuri","raw_affiliation_strings":["Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois, 60439-4801, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0002-4328-2947","affiliations":[{"raw_affiliation_string":"Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois, 60439-4801, UNITED STATES","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087810793","display_name":"Emad Tajkhorshid","orcid":"https://orcid.org/0000-0001-8434-1010"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Emad Tajkhorshid","raw_affiliation_strings":["University of Illinois at Urbana-Champaign, 405 N Mathews Ave, Urbana, Illinois, 61801-3028, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0001-8434-1010","affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, 405 N Mathews Ave, Urbana, Illinois, 61801-3028, UNITED STATES","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025680519","display_name":"Donny Cooper","orcid":"https://orcid.org/0000-0002-2432-972X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Donny Cooper","raw_affiliation_strings":["Computational Science and Engineering Data Science and AI Department, TotalEnergies EP Research, 1201 Louisiana St, Houston, Texas, 77002, UNITED STATES"],"raw_orcid":"https://orcid.org/0000-0002-2432-972X","affiliations":[{"raw_affiliation_string":"Computational Science and Engineering Data Science and AI Department, TotalEnergies EP Research, 1201 Louisiana St, Houston, Texas, 77002, UNITED STATES","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.7986,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.66053112,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"4","issue":"2","first_page":"025036","last_page":"025036"},"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":0.9850999712944031,"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":0.9801999926567078,"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/supercomputer","display_name":"Supercomputer","score":0.9349600076675415},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7277905344963074},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6143300533294678},{"id":"https://openalex.org/keywords/national-laboratory","display_name":"National laboratory","score":0.5055522918701172},{"id":"https://openalex.org/keywords/inference","display_name":"Inference","score":0.4791814088821411},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.39897048473358154},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.38682159781455994},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3818676769733429},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.27841079235076904},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.092336505651474}],"concepts":[{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.9349600076675415},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7277905344963074},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6143300533294678},{"id":"https://openalex.org/C2991948145","wikidata":"https://www.wikidata.org/wiki/Q16801175","display_name":"National laboratory","level":2,"score":0.5055522918701172},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.4791814088821411},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.39897048473358154},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38682159781455994},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3818676769733429},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.27841079235076904},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.092336505651474},{"id":"https://openalex.org/C61696701","wikidata":"https://www.wikidata.org/wiki/Q770766","display_name":"Engineering physics","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1088/2632-2153/acd434","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acd434","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acd434/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:osti.gov:2375876","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2375876","pdf_url":"https://www.osti.gov/servlets/purl/2375876","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:doaj.org/article:e9b2c56a0b9846f580e04fc305e24fb6","is_oa":true,"landing_page_url":"https://doaj.org/article/e9b2c56a0b9846f580e04fc305e24fb6","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 4, Iss 2, p 025036 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/acd434","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acd434","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acd434/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9","score":0.550000011920929}],"awards":[{"id":"https://openalex.org/G1313983767","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320338284","funder_display_name":"Argonne National Laboratory"},{"id":"https://openalex.org/G2777053550","display_name":null,"funder_award_id":"AC02-06CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G3075337988","display_name":null,"funder_award_id":"06CH11357","funder_id":"https://openalex.org/F4320338284","funder_display_name":"Argonne National Laboratory"},{"id":"https://openalex.org/G4804575867","display_name":null,"funder_award_id":"2005572","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5085543421","display_name":null,"funder_award_id":"AC02-06CH11357","funder_id":"https://openalex.org/F4320338284","funder_display_name":"Argonne National Laboratory"},{"id":"https://openalex.org/G6558272803","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6848031779","display_name":null,"funder_award_id":"06CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6918803902","display_name":null,"funder_award_id":"06CH11357","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G6953012893","display_name":null,"funder_award_id":"OAC 2005572","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7351994996","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7954425250","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8143874970","display_name":null,"funder_award_id":"AC02-06CH11357","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8236890832","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320337547","funder_display_name":"Laboratory Directed Research and Development"},{"id":"https://openalex.org/G969889393","display_name":null,"funder_award_id":"DE-AC02-","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320332222","display_name":"University of Illinois at Urbana-Champaign","ror":"https://ror.org/047426m28"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337506","display_name":"Advanced Scientific Computing Research","ror":"https://ror.org/0012c7r22"},{"id":"https://openalex.org/F4320337547","display_name":"Laboratory Directed Research and Development","ror":"https://ror.org/01e41cf67"},{"id":"https://openalex.org/F4320338284","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4376105703.pdf"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W2007344527","https://openalex.org/W2025556769","https://openalex.org/W2034541070","https://openalex.org/W2061108165","https://openalex.org/W2114704115","https://openalex.org/W2116825644","https://openalex.org/W2145339207","https://openalex.org/W2295107390","https://openalex.org/W2295124130","https://openalex.org/W2302501749","https://openalex.org/W2585152223","https://openalex.org/W2601081289","https://openalex.org/W2604314403","https://openalex.org/W2766856748","https://openalex.org/W2776207810","https://openalex.org/W2778051509","https://openalex.org/W2913525628","https://openalex.org/W2923693308","https://openalex.org/W2937799102","https://openalex.org/W2949095042","https://openalex.org/W2952037138","https://openalex.org/W2962858109","https://openalex.org/W2973153050","https://openalex.org/W2979481854","https://openalex.org/W2983997668","https://openalex.org/W3011286504","https://openalex.org/W3011858437","https://openalex.org/W3104644561","https://openalex.org/W3111216450","https://openalex.org/W3125542198","https://openalex.org/W3158463686","https://openalex.org/W3177688233","https://openalex.org/W3212512279","https://openalex.org/W3215514970","https://openalex.org/W4213303232","https://openalex.org/W4223910234","https://openalex.org/W4283212492","https://openalex.org/W4288419263","https://openalex.org/W4296035488","https://openalex.org/W4305016511","https://openalex.org/W4306173528","https://openalex.org/W4308887398","https://openalex.org/W6677488779","https://openalex.org/W6697443983","https://openalex.org/W6735632219","https://openalex.org/W6758225634","https://openalex.org/W6760045743","https://openalex.org/W6761096411","https://openalex.org/W6766263406","https://openalex.org/W6769161880","https://openalex.org/W6839799301"],"related_works":["https://openalex.org/W4386053707","https://openalex.org/W2341184295","https://openalex.org/W2384867379","https://openalex.org/W306539506","https://openalex.org/W2329539859","https://openalex.org/W2227905990","https://openalex.org/W4255172949","https://openalex.org/W1582436825","https://openalex.org/W1996803181","https://openalex.org/W2979588510"],"abstract_inverted_index":{"Abstract":[0],"We":[1,45,75,97,141],"introduce":[2],"an":[3],"end-to-end":[4],"computational":[5],"framework":[6,24,103],"that":[7],"allows":[8],"for":[9,123],"hyperparameter":[10],"optimization":[11],"using":[12],"the":[13,52,64,80,105,109,116,120],"DeepHyper":[14],"library,":[15],"accelerated":[16,134],"model":[17],"training,":[18],"and":[19,42,58,87,100,114,153],"interpretable":[20],"AI":[21,29,48],"inference.":[22],"The":[23],"is":[25],"based":[26],"on":[27],"state-of-the-art":[28],"models":[30,49,65],"including":[31],"CGCNN":[32],",":[33,35,37,39,41,55,57],"PhysNet":[34],"SchNet":[36],"MPNN":[38],"MPNN-transformer":[40],"TorchMD-NET":[43],".":[44],"employ":[46],"these":[47,143],"along":[50],"with":[51,92,129],"benchmark":[53],"QM9":[54],"hMOF":[56],"MD17":[59],"datasets":[60],"to":[61,126,132],"showcase":[62],"how":[63],"can":[66],"predict":[67],"user-specified":[68],"material":[69],"properties":[70],"within":[71],"modern":[72,130],"computing":[73,139],"environments.":[74,140],"demonstrate":[76],"transferable":[77],"applications":[78],"in":[79,104,115,137,151,157],"modeling":[81],"of":[82],"small":[83],"molecules,":[84],"inorganic":[85],"crystals":[86],"nanoporous":[88],"metal":[89],"organic":[90],"frameworks":[91],"a":[93],"unified,":[94],"standalone":[95],"framework.":[96],"have":[98],"deployed":[99],"tested":[101],"this":[102],"ThetaGPU":[106],"supercomputer":[107,118],"at":[108,119],"Argonne":[110],"Leadership":[111],"Computing":[112],"Facility,":[113],"Delta":[117],"National":[121],"Center":[122],"Supercomputing":[124],"Applications":[125],"provide":[127],"researchers":[128],"tools":[131],"conduct":[133],"AI-driven":[135],"discovery":[136],"leadership-class":[138],"release":[142],"digital":[144],"assets":[145],"as":[146],"open":[147],"source":[148],"scientific":[149],"software":[150],"GitLab,":[152],"ready-to-use":[154],"Jupyter":[155],"notebooks":[156],"Google":[158],"Colab.":[159]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3}],"updated_date":"2026-06-17T08:01:34.144755","created_date":"2023-05-12T00:00:00"}
