{"id":"https://openalex.org/W7225759966","doi":"https://doi.org/10.21203/rs.3.rs-11484464/v1","title":"Closing the reaction-to-process loop with knowledge-intensified AI","display_name":"Closing the reaction-to-process loop with knowledge-intensified AI","publication_year":2026,"publication_date":"2026-11-10","ids":{"openalex":"https://openalex.org/W7225759966","doi":"https://doi.org/10.21203/rs.3.rs-11484464/v1"},"language":"en","primary_location":{"id":"doi:10.21203/rs.3.rs-11484464/v1","doi":"https://doi.org/10.21203/rs.3.rs-11484464/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11484464/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.21203/rs.3.rs-11484464/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100410939","display_name":"Xiaonan Wang","orcid":"https://orcid.org/0000-0001-9775-2417","observed_orcids":["https://orcid.org/0000-0001-9775-2417","https://orcid.org/0009-0000-3888-1681","https://orcid.org/0000-0002-7755-2132","https://orcid.org/0009-0006-8877-4474"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaonan Wang","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":"https://orcid.org/0000-0001-9775-2417","affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135319676","display_name":"Zemeng Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zemeng Wang","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091665087","display_name":"Tian Yang","orcid":"https://orcid.org/0000-0002-7254-2584","observed_orcids":["https://orcid.org/0000-0002-7254-2584"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tian Yang","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":"https://orcid.org/0000-0002-7254-2584","affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161415571","display_name":"Wentao Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wentao Li","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111119787","display_name":"Ruixuan Chen","orcid":"https://orcid.org/0009-0007-8531-0188","observed_orcids":["https://orcid.org/0009-0007-8531-0188"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruixuan Chen","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161377870","display_name":"Kai Zhao","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kai Zhao","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017675648","display_name":"Jiangjie Qiu","orcid":"https://orcid.org/0009-0002-3658-4733","observed_orcids":["https://orcid.org/0009-0002-3658-4733"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiangjie Qiu","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083550503","display_name":"Manu Suvarna","orcid":"https://orcid.org/0000-0003-0927-0579","observed_orcids":["https://orcid.org/0000-0003-0927-0579","https://orcid.org/0000-0002-1568-6290"]},"institutions":[{"id":"https://openalex.org/I36522303","display_name":"Universit\u00e4t Greifswald","ror":"https://ror.org/00r1edq15","country_code":"DE","type":"education","lineage":["https://openalex.org/I36522303"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Manu Suvarna","raw_affiliation_strings":["University of Greifswald"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Greifswald","institution_ids":["https://openalex.org/I36522303"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161390808","display_name":"Zhuo Chen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhuo Chen","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034331950","display_name":"Jianhong Xu","orcid":"https://orcid.org/0000-0002-3550-1345","observed_orcids":["https://orcid.org/0000-0002-3550-1345"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianhong Xu","raw_affiliation_strings":["Tsinghua university"],"raw_orcid":"https://orcid.org/0000-0002-3550-1345","affiliations":[{"raw_affiliation_string":"Tsinghua university","institution_ids":["https://openalex.org/I99065089"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.70169997215271,"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":0.70169997215271,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.23520000278949738,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11206","display_name":"Model Reduction and Neural Networks","score":0.008299999870359898,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[],"concepts":[{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.5435000061988831},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5188000202178955},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.516700029373169},{"id":"https://openalex.org/C184670325","wikidata":"https://www.wikidata.org/wiki/Q512604","display_name":"Loop (graph theory)","level":2,"score":0.5058000087738037},{"id":"https://openalex.org/C2778775528","wikidata":"https://www.wikidata.org/wiki/Q5135432","display_name":"Closing (real estate)","level":2,"score":0.47940000891685486},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.41760000586509705},{"id":"https://openalex.org/C147764199","wikidata":"https://www.wikidata.org/wiki/Q6865248","display_name":"Minification","level":2,"score":0.40059998631477356},{"id":"https://openalex.org/C3019251811","wikidata":"https://www.wikidata.org/wiki/Q5135346","display_name":"Closed loop","level":2,"score":0.3790999948978424},{"id":"https://openalex.org/C2778348673","wikidata":"https://www.wikidata.org/wiki/Q739302","display_name":"Production (economics)","level":2,"score":0.3546000123023987},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35429999232292175},{"id":"https://openalex.org/C155386361","wikidata":"https://www.wikidata.org/wiki/Q1649571","display_name":"Process control","level":3,"score":0.3529999852180481},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.3481000065803528},{"id":"https://openalex.org/C21880701","wikidata":"https://www.wikidata.org/wiki/Q2144042","display_name":"Process engineering","level":1,"score":0.3474999964237213},{"id":"https://openalex.org/C124223222","wikidata":"https://www.wikidata.org/wiki/Q2281940","display_name":"Chemical process","level":2,"score":0.3409000039100647},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.33959999680519104},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.32359999418258667},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3107999861240387},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.30660000443458557},{"id":"https://openalex.org/C76956256","wikidata":"https://www.wikidata.org/wiki/Q27610560","display_name":"Process modeling","level":3,"score":0.30000001192092896},{"id":"https://openalex.org/C133731056","wikidata":"https://www.wikidata.org/wiki/Q4917288","display_name":"Control engineering","level":1,"score":0.2946999967098236},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.2939000129699707},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.29089999198913574},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.28060001134872437},{"id":"https://openalex.org/C47446073","wikidata":"https://www.wikidata.org/wiki/Q5165890","display_name":"Control theory (sociology)","level":3,"score":0.27889999747276306},{"id":"https://openalex.org/C108213311","wikidata":"https://www.wikidata.org/wiki/Q557573","display_name":"Chemical reactor","level":2,"score":0.27459999918937683},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2687000036239624},{"id":"https://openalex.org/C115952470","wikidata":"https://www.wikidata.org/wiki/Q332172","display_name":"Process optimization","level":2,"score":0.2581000030040741},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.2529999911785126}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.21203/rs.3.rs-11484464/v1","doi":"https://doi.org/10.21203/rs.3.rs-11484464/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11484464/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.21203/rs.3.rs-11484464/v1","doi":"https://doi.org/10.21203/rs.3.rs-11484464/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-11484464/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"Fine-chemical":[1],"synthesis":[2,96],"is":[3],"extensively":[4],"documented,":[5],"yet":[6],"kinetic":[7,98],"and":[8,14,42,59,66,84,108],"engineering":[9],"knowledge":[10],"for":[11,122],"safe":[12],"operation":[13],"scale-up":[15,130],"remains":[16],"scarce.":[17],"Automated":[18],"experiments":[19,41,72],"supply":[20],"additional":[21],"data":[22],"without":[23],"necessarily":[24],"yielding":[25],"reusable":[26],"process":[27,157],"knowledge.":[28,158],"We":[29],"develop":[30],"a":[31,112,128],"knowledge-intensified":[32],"closed":[33],"loop":[34],"(KI-cLoop)":[35],"integrating":[36],"chemical":[37],"knowledge,":[38],"automated":[39],"continuous-flow":[40],"physics-informed":[43],"modelling.":[44],"Its":[45],"foundation,":[46],"the":[47,118,141],"Chemical":[48],"World":[49],"Skeleton":[50],"Knowledge":[51],"Graph":[52],"(CWSKG),":[53],"comprises":[54],"approximately":[55,136],"3.6":[56],"million":[57,61],"entities":[58],"22":[60],"relations":[62],"across":[63],"materials,":[64],"reactions":[65],"processes.":[67],"CWSKG":[68],"organizes":[69],"traceable":[70],"evidence,":[71],"generate":[73],"time-resolved":[74],"data,":[75],"an":[76],"experimentally":[77,152],"validated":[78],"hybrid":[79],"PINN\u2013ODE":[80],"model":[81],"infers":[82],"kinetics,":[83],"reactor":[85],"models":[86],"constrain":[87],"scale-up.":[88],"Across":[89],"four":[90],"strongly":[91],"exothermic,":[92],"data-scarce":[93],"organic":[94],"peroxide":[95],"routes,":[97],"fits":[99],"(R\u00b2":[100],">":[101],"0.92)":[102],"guided":[103],"optimization":[104],"considering":[105],"yield,":[106],"selectivity":[107],"conversion.":[109],"Screening":[110],"predicted":[111],"17.8%":[113],"relative":[114],"yield":[115,121],"improvement":[116],"over":[117],"best":[119],"measured":[120],"one":[123],"route.":[124],"Reactor":[125],"simulations":[126],"identified":[127],"heat-transfer-constrained":[129],"boundary":[131],"with":[132],"net":[133],"single-tube":[134],"production":[135],"126":[137],"times":[138],"that":[139],"of":[140],"reference":[142],"tube.":[143],"These":[144],"outputs":[145],"enrich":[146],"CWSKG,":[147],"advancing":[148],"reaction":[149],"records":[150],"into":[151],"supported,":[153],"physically":[154],"interpretable,":[155],"scale-dependent":[156]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-11T00:00:00"}