{"id":"https://openalex.org/W3198359973","doi":"https://doi.org/10.1145/3468267.3470578","title":"Stream-AI-MD","display_name":"Stream-AI-MD","publication_year":2021,"publication_date":"2021-07-05","ids":{"openalex":"https://openalex.org/W3198359973","doi":"https://doi.org/10.1145/3468267.3470578","mag":"3198359973"},"language":"en","primary_location":{"id":"doi:10.1145/3468267.3470578","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3468267.3470578","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Platform for Advanced Scientific Computing Conference","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059741659","display_name":"Alexander Brace","orcid":"https://orcid.org/0000-0001-9873-9177"},"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":"Alexander Brace","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009715575","display_name":"Michael Salim","orcid":"https://orcid.org/0000-0002-4800-1593"},"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":"Michael Salim","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019777931","display_name":"Vishal Subbiah","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vishal Subbiah","raw_affiliation_strings":["Cerebras Systems Inc"],"affiliations":[{"raw_affiliation_string":"Cerebras Systems Inc","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100710715","display_name":"Heng Ma","orcid":"https://orcid.org/0000-0002-7667-922X"},"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":"Heng Ma","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014448094","display_name":"Murali Emani","orcid":"https://orcid.org/0000-0002-6279-0007"},"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":"Murali Emani","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059117812","display_name":"Anda Trifa","orcid":null},"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":"Anda Trifa","raw_affiliation_strings":["University of Illinois at Urbana Champaign"],"affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana Champaign","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088879250","display_name":"Austin Clyde","orcid":"https://orcid.org/0000-0002-3697-7070"},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Austin R. Clyde","raw_affiliation_strings":["University of Chicago"],"affiliations":[{"raw_affiliation_string":"University of Chicago","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072963231","display_name":"C. Adams","orcid":"https://orcid.org/0000-0002-1327-0726"},"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":"Corey Adams","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036112655","display_name":"Thomas Uram","orcid":"https://orcid.org/0000-0002-5631-0142"},"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":"Thomas Uram","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069200660","display_name":"Hyunseung Yoo","orcid":"https://orcid.org/0000-0002-1072-4278"},"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":"Hyunseung Yoo","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069374548","display_name":"Andew Hock","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andew Hock","raw_affiliation_strings":["Cerebras Systems Inc"],"affiliations":[{"raw_affiliation_string":"Cerebras Systems Inc","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001718162","display_name":"Jessica Liu","orcid":"https://orcid.org/0000-0002-8455-0127"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jessica Liu","raw_affiliation_strings":["Cerebras Systems Inc"],"affiliations":[{"raw_affiliation_string":"Cerebras Systems Inc","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075500139","display_name":"Venkatram Vishwanath","orcid":"https://orcid.org/0000-0001-7248-6116"},"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":"Venkatram Vishwanath","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028188095","display_name":"Arvind Ramanathan","orcid":"https://orcid.org/0000-0002-1622-5488"},"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":"Arvind Ramanathan","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":14,"corresponding_author_ids":["https://openalex.org/A5059741659"],"corresponding_institution_ids":["https://openalex.org/I1282105669"],"apc_list":null,"apc_paid":null,"fwci":0.6507,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.67280437,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"13"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9927999973297119,"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/workflow","display_name":"Workflow","score":0.8048201203346252},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8037124872207642},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.6537817120552063},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4872790575027466},{"id":"https://openalex.org/keywords/speedup","display_name":"Speedup","score":0.46765822172164917},{"id":"https://openalex.org/keywords/folding","display_name":"Folding (DSP implementation)","score":0.4329957365989685},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4166605770587921},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.34222710132598877},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3367235064506531},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.1338948905467987}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8048201203346252},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8037124872207642},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.6537817120552063},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4872790575027466},{"id":"https://openalex.org/C68339613","wikidata":"https://www.wikidata.org/wiki/Q1549489","display_name":"Speedup","level":2,"score":0.46765822172164917},{"id":"https://openalex.org/C2776545253","wikidata":"https://www.wikidata.org/wiki/Q5464292","display_name":"Folding (DSP implementation)","level":2,"score":0.4329957365989685},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4166605770587921},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.34222710132598877},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3367235064506531},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.1338948905467987},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3468267.3470578","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3468267.3470578","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Platform for Advanced Scientific Computing Conference","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","score":0.4399999976158142,"id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G5049526005","display_name":null,"funder_award_id":"National virtual biotechnology laboratory","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1977811526","https://openalex.org/W2010931041","https://openalex.org/W2023706146","https://openalex.org/W2027109368","https://openalex.org/W2067236515","https://openalex.org/W2114182575","https://openalex.org/W2142838865","https://openalex.org/W2144182447","https://openalex.org/W2146031422","https://openalex.org/W2161605421","https://openalex.org/W2164270482","https://openalex.org/W2170711116","https://openalex.org/W2187089797","https://openalex.org/W2467604901","https://openalex.org/W2540491215","https://openalex.org/W2578034899","https://openalex.org/W2627006767","https://openalex.org/W2765372792","https://openalex.org/W2768480811","https://openalex.org/W2783073729","https://openalex.org/W2807750997","https://openalex.org/W2891228925","https://openalex.org/W2915159619","https://openalex.org/W2940537888","https://openalex.org/W2949223833","https://openalex.org/W2952711759","https://openalex.org/W2953302413","https://openalex.org/W2963346670","https://openalex.org/W2963383782","https://openalex.org/W2968909424","https://openalex.org/W2969072345","https://openalex.org/W2972246420","https://openalex.org/W2974593196","https://openalex.org/W2993297058","https://openalex.org/W2993821692","https://openalex.org/W2998620327","https://openalex.org/W3006131567","https://openalex.org/W3035397506","https://openalex.org/W3043763380","https://openalex.org/W3045213745","https://openalex.org/W3084165969","https://openalex.org/W3091122177","https://openalex.org/W3099423575","https://openalex.org/W3105774298","https://openalex.org/W3155545561","https://openalex.org/W3202433082","https://openalex.org/W4254182148"],"related_works":["https://openalex.org/W2058965144","https://openalex.org/W2164382479","https://openalex.org/W2146343568","https://openalex.org/W98480971","https://openalex.org/W2150291671","https://openalex.org/W2013643406","https://openalex.org/W2027972911","https://openalex.org/W2157978810","https://openalex.org/W4391547476","https://openalex.org/W2597809628"],"abstract_inverted_index":{"Emerging":[0],"hardware":[1],"tailored":[2],"for":[3,98,138],"artificial":[4],"intelligence":[5],"(AI)":[6],"and":[7,112,126],"machine":[8],"learning":[9,39],"(ML)":[10],"methods":[11,40],"provide":[12],"novel":[13,34],"means":[14],"to":[15,41,55,73,76],"couple":[16],"them":[17],"with":[18],"traditional":[19],"high":[20],"performance":[21,146],"computing":[22,156],"(HPC)":[23],"workflows":[24,153],"involving":[25],"molecular":[26],"dynamics":[27],"(MD)":[28],"simulations.":[29],"We":[30,51,91,128],"propose":[31],"Stream-AI-MD,":[32],"a":[33,48,82,87,104],"instance":[35],"of":[36,95],"applying":[37],"deep":[38],"drive":[42],"adaptive":[43],"MD":[44,58,68],"simulation":[45],"campaigns":[46],"in":[47,81,149],"streaming":[49],"manner.":[50],"leverage":[52],"the":[53,64,78,93,119],"ability":[54],"run":[56],"ensemble":[57],"simulations":[59,69,97,132],"on":[60,86,154],"GPU":[61],"clusters,":[62],"while":[63],"data":[65],"from":[66],"atomistic":[67],"are":[70],"streamed":[71],"continuously":[72],"AI/ML":[74],"approaches":[75],"guide":[77],"conformational":[79],"search":[80],"biophysically":[83],"meaningful":[84],"manner":[85],"wafer-scale":[88],"AI":[89],"accelerator.":[90],"demonstrate":[92],"efficacy":[94],"Stream-AI-MD":[96,131],"two":[99,123],"scientific":[100],"use-cases:":[101],"(1)":[102],"folding":[103],"small":[105],"prototypical":[106],"protein,":[107],"namely":[108],"\u03b2\u03b2\u03b1-fold":[109],"(BBA)":[110],"FSD-EY":[111],"(2)":[113],"understanding":[114],"protein-protein":[115],"interaction":[116],"(PPI)":[117],"within":[118],"SARS-CoV-2":[120],"proteome":[121],"between":[122],"proteins,":[124],"nsp16":[125],"nsp10.":[127],"show":[129],"that":[130],"can":[133],"improve":[134],"time-to-solution":[135],"by":[136],"~50X":[137],"BBA":[139],"protein":[140],"folding.":[141],"Further,":[142],"we":[143],"also":[144],"discuss":[145],"trade-offs":[147],"involved":[148],"implementing":[150],"AI-coupled":[151],"HPC":[152],"heterogeneous":[155],"architectures.":[157]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2021-09-13T00:00:00"}
