{"id":"https://openalex.org/W2977976293","doi":"https://doi.org/10.1021/acs.jctc.9b00986","title":"A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications","display_name":"A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications","publication_year":2020,"publication_date":"2020-01-21","ids":{"openalex":"https://openalex.org/W2977976293","doi":"https://doi.org/10.1021/acs.jctc.9b00986","mag":"2977976293","pmid":"https://pubmed.ncbi.nlm.nih.gov/31962041"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.9b00986","doi":"https://doi.org/10.1021/acs.jctc.9b00986","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.9b00986","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1910.00623","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5108694645","display_name":"Asif Chowdhury","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I155781252","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903","country_code":"US","type":"education","lineage":["https://openalex.org/I155781252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Asif J. Chowdhury","raw_affiliation_strings":["Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, United States","institution_ids":["https://openalex.org/I155781252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029181893","display_name":"Wenqiang Yang","orcid":"https://orcid.org/0000-0002-5839-4159","observed_orcids":["https://orcid.org/0000-0002-5839-4159","https://orcid.org/0009-0000-2187-4581"]},"institutions":[{"id":"https://openalex.org/I155781252","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903","country_code":"US","type":"education","lineage":["https://openalex.org/I155781252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Wenqiang Yang","raw_affiliation_strings":["Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States","institution_ids":["https://openalex.org/I155781252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064355644","display_name":"Kareem E. Abdelfatah","orcid":"https://orcid.org/0000-0001-7329-0940","observed_orcids":["https://orcid.org/0000-0001-7329-0940"]},"institutions":[{"id":"https://openalex.org/I155781252","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903","country_code":"US","type":"education","lineage":["https://openalex.org/I155781252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kareem E. Abdelfatah","raw_affiliation_strings":["Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, University of South Carolina, Columbia, South Carolina 29208, United States","institution_ids":["https://openalex.org/I155781252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112483225","display_name":"Mehdi Zare","orcid":"https://orcid.org/0009-0001-4711-6823","observed_orcids":["https://orcid.org/0009-0001-4711-6823"]},"institutions":[{"id":"https://openalex.org/I155781252","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903","country_code":"US","type":"education","lineage":["https://openalex.org/I155781252"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mehdi Zare","raw_affiliation_strings":["Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States","institution_ids":["https://openalex.org/I155781252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063674208","display_name":"Andreas Heyden","orcid":"https://orcid.org/0000-0002-4939-7489","observed_orcids":["https://orcid.org/0000-0002-4939-7489"]},"institutions":[{"id":"https://openalex.org/I155781252","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903","country_code":"US","type":"education","lineage":["https://openalex.org/I155781252"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Andreas Heyden","raw_affiliation_strings":["Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States"],"raw_orcid":"https://orcid.org/0000-0002-4939-7489","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States","institution_ids":["https://openalex.org/I155781252"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012528456","display_name":"Gabriel Terejanu","orcid":"https://orcid.org/0000-0002-8934-9836","observed_orcids":["https://orcid.org/0000-0002-8934-9836"]},"institutions":[{"id":"https://openalex.org/I102149020","display_name":"University of North Carolina at Charlotte","ror":"https://ror.org/04dawnj30","country_code":"US","type":"education","lineage":["https://openalex.org/I102149020"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gabriel A. Terejanu","raw_affiliation_strings":["Department of Computer Science, University of North Carolina at Charlotte, Charlotte, North Carolina 28223, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of North Carolina at Charlotte, Charlotte, North Carolina 28223, United States","institution_ids":["https://openalex.org/I102149020"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5012528456","https://openalex.org/A5063674208"],"corresponding_institution_ids":["https://openalex.org/I102149020","https://openalex.org/I155781252"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":1.8676,"has_fulltext":true,"cited_by_count":31,"citation_normalized_percentile":{"value":0.84162204,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"16","issue":"2","first_page":"1105","last_page":"1114"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9937000274658203,"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":0.9937000274658203,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0034000000450760126,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.000699999975040555,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/adsorption-energy-prediction","display_name":"adsorption energy prediction","score":0.9670000076293945},{"id":"https://openalex.org/keywords/metal-surfaces","display_name":"metal surfaces","score":0.9390000104904175},{"id":"https://openalex.org/keywords/catalysis","display_name":"catalysis","score":0.6589999794960022},{"id":"https://openalex.org/keywords/microkinetic-model","display_name":"microkinetic model","score":0.5740000009536743},{"id":"https://openalex.org/keywords/reaction-intermediates","display_name":"reaction intermediates","score":0.699999988079071},{"id":"https://openalex.org/keywords/extrapolation","display_name":"extrapolation","score":0.7480000257492065},{"id":"https://openalex.org/keywords/convolutional-neural-networks","display_name":"convolutional neural networks","score":0.8859999775886536},{"id":"https://openalex.org/keywords/machine-learning-descriptors","display_name":"machine learning descriptors","score":0.6949999928474426},{"id":"https://openalex.org/keywords/catalyst-discovery","display_name":"catalyst discovery","score":0.7409999966621399},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.7860000133514404}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.8978623151779175},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6447888612747192},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6067235469818115},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5681214928627014},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.5488066673278809},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.5445979833602905},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.5107920169830322},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.432756245136261},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4304823875427246},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4263519048690796},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.41712820529937744},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.36568009853363037},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3570064902305603},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3078879714012146},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2522730529308319},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18870970606803894},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18176549673080444},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1607711911201477},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.15092229843139648},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.09512338042259216},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08478915691375732},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jctc.9b00986","doi":"https://doi.org/10.1021/acs.jctc.9b00986","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.9b00986","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 Theory and Computation","raw_type":"journal-article"},{"id":"pmid:31962041","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31962041","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,"listed_in":[],"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 theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1910.00623","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1910.00623","pdf_url":"https://arxiv.org/pdf/1910.00623","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:osti.gov:1656919","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1656919","pdf_url":"https://www.osti.gov/servlets/purl/1656919","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,"listed_in":[],"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":"doi:10.48550/arxiv.1910.00623","doi":"https://doi.org/10.48550/arxiv.1910.00623","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1910.00623","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1910.00623","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1910.00623","pdf_url":"https://arxiv.org/pdf/1910.00623","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G122673668","display_name":null,"funder_award_id":"DE\u2013AC02\u201305CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G1286236842","display_name":null,"funder_award_id":"-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1286251239","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G1677143136","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G2618837358","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G2870561472","display_name":"DMREF: Collaborative Research:  Design and Discovery of Multimetallic Heterogeneous Catalysts for a Future Biorefining Industry","funder_award_id":"1534260","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G290830547","display_name":"TAS::89 0222::TAS;  NEW;  THEORETICAL INVESTIGATION OF HETEROGENEOUS CATALYSIS AT THE SOLID-LIQUID INTERFACE FOR THE CONVERSION OF LIGNOCELLULOSIC BI","funder_award_id":"DESC0007167","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G30714459","display_name":null,"funder_award_id":"DE-AC02-05CH11231.","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G42916606","display_name":null,"funder_award_id":"DE AC02 05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4883577764","display_name":null,"funder_award_id":"DMREF-1534260","funder_id":"https://openalex.org/F4320337390","funder_display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems"},{"id":"https://openalex.org/G5076365615","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G5193797517","display_name":null,"funder_award_id":"OIA-1632824","funder_id":"https://openalex.org/F4320337378","funder_display_name":"Office of Integrative Activities"},{"id":"https://openalex.org/G519640106","display_name":null,"funder_award_id":"DE-SC0007167","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G5484204987","display_name":null,"funder_award_id":"130367","funder_id":"https://openalex.org/F4320338354","funder_display_name":"Pacific Northwest National Laboratory"},{"id":"https://openalex.org/G5739080780","display_name":null,"funder_award_id":"TG-CTS090100","funder_id":"https://openalex.org/F4320316545","funder_display_name":"San Diego Supercomputer Center"},{"id":"https://openalex.org/G5802897718","display_name":"RII Track-2 FEC: Center for a Sustainable Water, Energy, and Food Nexus (SusWEF)","funder_award_id":"1632824","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G613759197","display_name":null,"funder_award_id":"DE-AC02-05CH11231","funder_id":"https://openalex.org/F4320338354","funder_display_name":"Pacific Northwest National Laboratory"},{"id":"https://openalex.org/G6269097807","display_name":null,"funder_award_id":"TG-CTS090100","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G650090426","display_name":null,"funder_award_id":"AC02\u201305CH11231","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G6568068330","display_name":null,"funder_award_id":"TG-CTS090100","funder_id":"https://openalex.org/F4320338354","funder_display_name":"Pacific Northwest National Laboratory"},{"id":"https://openalex.org/G8848424823","display_name":null,"funder_award_id":"49246","funder_id":"https://openalex.org/F4320338354","funder_display_name":"Pacific Northwest National Laboratory"}],"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/F4320310846","display_name":"University of South Carolina","ror":"https://ror.org/02b6qw903"},{"id":"https://openalex.org/F4320316545","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337378","display_name":"Office of Integrative Activities","ror":"https://ror.org/04k9mqs78"},{"id":"https://openalex.org/F4320337390","display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems","ror":"https://ror.org/0471zv972"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320338354","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2977976293.pdf","grobid_xml":"https://content.openalex.org/works/W2977976293.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W104184427","https://openalex.org/W353526535","https://openalex.org/W1531674615","https://openalex.org/W1547531277","https://openalex.org/W1840528424","https://openalex.org/W1843396089","https://openalex.org/W1899249567","https://openalex.org/W1928278792","https://openalex.org/W1973634181","https://openalex.org/W1973836541","https://openalex.org/W1975997599","https://openalex.org/W1981952456","https://openalex.org/W1988037271","https://openalex.org/W2012121165","https://openalex.org/W2025444507","https://openalex.org/W2103212315","https://openalex.org/W2104094955","https://openalex.org/W2104489082","https://openalex.org/W2112796928","https://openalex.org/W2136161764","https://openalex.org/W2158798595","https://openalex.org/W2163605009","https://openalex.org/W2173027866","https://openalex.org/W2290847742","https://openalex.org/W2341535801","https://openalex.org/W2547447472","https://openalex.org/W2565751006","https://openalex.org/W2578240541","https://openalex.org/W2594183968","https://openalex.org/W2625768267","https://openalex.org/W2741906484","https://openalex.org/W2794704841","https://openalex.org/W2801991413","https://openalex.org/W2883583109","https://openalex.org/W2897326591","https://openalex.org/W2899587329","https://openalex.org/W2913059114","https://openalex.org/W2913668833","https://openalex.org/W4212774754","https://openalex.org/W4300006503"],"related_works":["https://openalex.org/W2899587329","https://openalex.org/W3120624571","https://openalex.org/W2961429249","https://openalex.org/W3164099261","https://openalex.org/W3096976637","https://openalex.org/W4318018979","https://openalex.org/W4289210969","https://openalex.org/W4375870865","https://openalex.org/W2949176687","https://openalex.org/W3188498498"],"abstract_inverted_index":{"Computational":[0],"catalyst":[1],"discovery":[2],"involves":[3],"the":[4,24,34,38,84,93,96,102,111,113,122,136,140,150,154,158,181,197],"development":[5],"of":[6,26,36,77,86,106,139,183],"microkinetic":[7],"reactor":[8],"models":[9,67],"based":[10,168,178],"on":[11,83],"estimated":[12],"parameters":[13],"determined":[14],"from":[15,149],"density":[16],"functional":[17],"theory":[18],"(DFT).":[19],"For":[20],"complex":[21],"surface":[22,45],"chemistries,":[23],"number":[25],"reaction":[27],"intermediates":[28,46],"can":[29,53,69],"be":[30,70],"very":[31],"large,":[32],"and":[33,64],"cost":[35],"calculating":[37],"adsorption":[39,79],"energies":[40,80],"by":[41],"DFT":[42],"for":[43,48],"all":[44],"even":[47],"one":[49],"active":[50],"site":[51],"model":[52,104,114,170,179],"become":[54],"prohibitive.":[55],"In":[56],"this":[57],"paper,":[58],"we":[59,144,162],"have":[60,145,163],"identified":[61],"appropriate":[62],"descriptors":[63],"machine":[65,131],"learning":[66,132],"that":[68,171],"used":[71,99],"to":[72,100,110,116,135,147,153],"predict":[73],"a":[74,165,184,192],"significant":[75,194],"part":[76],"these":[78],"given":[81],"data":[82,98,123,142],"rest":[85],"them.":[87],"Moreover,":[88],"our":[89],"investigations":[90],"also":[91],"included":[92],"case":[94],"when":[95,189],"species":[97,112,152],"train":[101],"predictive":[103,169],"are":[105],"different":[107],"size":[108,138],"relative":[109,137],"tries":[115],"predict-this":[117],"is":[118,126],"an":[119,173],"extrapolation":[120],"in":[121,157],"space":[124],"which":[125],"typically":[127],"difficult":[128],"with":[129,180],"regular":[130],"models.":[133,199],"Due":[134],"available":[141],"sets,":[143],"attempted":[146],"extrapolate":[148],"larger":[151],"smaller":[155],"ones":[156],"current":[159],"work.":[160],"Here,":[161],"developed":[164],"neural":[166,186],"network":[167,187],"combines":[172],"established":[174],"additive":[175],"atomic":[176],"contribution":[177],"concepts":[182],"convolutional":[185],"that,":[188],"extrapolating,":[190],"achieves":[191],"statistically":[193],"improvement":[195],"over":[196],"previous":[198]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":5}],"updated_date":"2026-11-13T13:42:25.865203","created_date":"2019-10-10T00:00:00"}
