{"id":"https://openalex.org/W7225741208","doi":"https://doi.org/10.26434/chemrxiv.15011915/v1","title":"JAI: Physically Constrained Prediction of Conformer-Averaged Proton\u2013Proton Coupling Constants in Solution","display_name":"JAI: Physically Constrained Prediction of Conformer-Averaged Proton\u2013Proton Coupling Constants in Solution","publication_year":2026,"publication_date":"2026-11-10","ids":{"openalex":"https://openalex.org/W7225741208","doi":"https://doi.org/10.26434/chemrxiv.15011915/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15011915/v1","doi":"https://doi.org/10.26434/chemrxiv.15011915/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011915/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":null,"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/10.26434/chemrxiv.15011915/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046778406","display_name":"Carlos Cobas","orcid":"https://orcid.org/0000-0002-7494-7876","observed_orcids":["https://orcid.org/0000-0002-7494-7876"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Carlos Cobas","raw_affiliation_strings":["Centro de Investigaci\u00f3n Mestrelab (CIM), Av. de Barcelona 7, Santiago de Compostela, Spain, 15706","SciY\u2013Mestrelab"],"raw_orcid":"https://orcid.org/0000-0002-7494-7876","affiliations":[{"raw_affiliation_string":"Centro de Investigaci\u00f3n Mestrelab (CIM), Av. de Barcelona 7, Santiago de Compostela, Spain, 15706","institution_ids":[]},{"raw_affiliation_string":"SciY\u2013Mestrelab","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5046778406"],"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.43459999561309814,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.43459999561309814,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.1981000006198883,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.10999999940395355,"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":[],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.7897999882698059},{"id":"https://openalex.org/C121349320","wikidata":"https://www.wikidata.org/wiki/Q285851","display_name":"Vicinal","level":2,"score":0.5884000062942505},{"id":"https://openalex.org/C183276030","wikidata":"https://www.wikidata.org/wiki/Q1193095","display_name":"Coupling constant","level":2,"score":0.5347999930381775},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.46149998903274536},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4537000060081482},{"id":"https://openalex.org/C48677424","wikidata":"https://www.wikidata.org/wiki/Q6888088","display_name":"Mode (computer interface)","level":2,"score":0.45179998874664307},{"id":"https://openalex.org/C139676723","wikidata":"https://www.wikidata.org/wiki/Q1193832","display_name":"Sign (mathematics)","level":2,"score":0.4503999948501587},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.43959999084472656},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.4368000030517578},{"id":"https://openalex.org/C188154048","wikidata":"https://www.wikidata.org/wiki/Q6803609","display_name":"Mean absolute error","level":3,"score":0.4244000017642975},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.3831000030040741},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36980000138282776},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3578000068664551},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35440000891685486},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3393999934196472},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.33570000529289246},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.33570000529289246},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.33320000767707825},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.3163999915122986},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.28610000014305115},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.28290000557899475},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.27570000290870667},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.273499995470047},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.2646999955177307},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.25189998745918274}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15011915/v1","doi":"https://doi.org/10.26434/chemrxiv.15011915/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011915/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15011915/v1","doi":"https://doi.org/10.26434/chemrxiv.15011915/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15011915/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Machine-learning":[0],"predictors":[1],"of":[2,39,49,101,107,120,149,210,249,265],"proton\u2013proton":[3],"coupling":[4,289],"constants":[5],"are":[6,111,165,254],"usually":[7],"trained":[8,43],"on,":[9],"and":[10,62,69,84,116,130,154,190,196],"evaluated":[11],"against,":[12],"couplings":[13,48,77,223],"computed":[14,53],"for":[15,37,98,173,245,257,288],"single":[16],"geometries":[17,55],"rather":[18],"than":[19,72],"the":[20,57,91,105,121,124,141,161,204,229,236,250,266,271,275],"conformer-averaged":[21],"values":[22],"measured":[23],"in":[24,66,152,188],"solution.":[25],"We":[26],"describe":[27],"JAI":[28],"(J-coupling":[29],"prediction":[30],"with":[31,79,113,127,212,235,281,291],"Artificial":[32],"Intelligence),":[33],"a":[34,94,102,117,145,262,282],"graph":[35],"transformer":[36],"2J\u20135J(H,H)":[38],"small":[40],"organic":[41],"molecules":[42],"on":[44,54,70,135,180,193,199,261],"scaled":[45],"Fermi-contact":[46],"DFT":[47,218],"about":[50],"3700":[51],"molecules,":[52],"from":[56,90,160,232],"universal":[58],"machine-learned":[59],"potential":[60],"UMA":[61],"averaged":[63,112],"over":[64],"conformers":[65],"six":[67],"solvents,":[68],"more":[71],"25":[73],"000":[74],"curated":[75],"experimental":[76,139],"annotated":[78],"their":[80],"uncertainty,":[81],"sign":[82],"provenance":[83],"assignment.":[85],"A":[86],"fast":[87,237],"mode":[88,96,238],"predicts":[89],"structure":[92],"diagram;":[93],"conformer":[95,100],"supplies,":[97],"each":[99],"reproducible":[103],"search,":[104],"coefficients":[106],"Karplus-type":[108],"expressions":[109,273],"that":[110,214,270],"predicted":[114],"populations;":[115],"weighted":[118],"combination":[119],"two":[122],"gives":[123],"final":[125],"output,":[126],"68":[128],"%":[129,132],"90":[131],"intervals":[133,243],"calibrated":[134],"cross-validation":[136,153,189],"errors.":[137],"Against":[138],"couplings,":[140],"combined":[142],"output":[143],"reaches":[144,177],"mean":[146],"absolute":[147],"error":[148,231,276],"0.43":[150,191],"Hz":[151,156,179,187,192,198,234,279],"0.55":[155],"when":[157],"all":[158],"compounds":[159,183,201,246],"same":[162],"literature":[163],"source":[164],"held":[166],"out":[167],"together,":[168],"our":[169],"most":[170],"realistic":[171],"estimate":[172,287],"new":[174],"chemistry.":[175,259],"It":[176],"0.35":[178],"335":[181],"held-out":[182],"(fast":[184],"mode:":[185],"0.53":[186],"these":[194],"compounds)":[195],"0.57":[197],"132":[200],"added":[202],"after":[203],"model":[205],"had":[206],"been":[207],"finalized,":[208],"37":[209],"them":[211],"environments":[213],"have":[215],"very":[216],"few":[217,292],"training":[219,251,293],"examples.":[220],"For":[221],"vicinal":[222],"between":[224],"sp3":[225],"carbons,":[226],"it":[227],"lowers":[228],"cross-validated":[230],"0.85":[233],"to":[239],"0.66":[240],"Hz.":[241],"The":[242],"hold":[244],"like":[247],"those":[248],"data":[252,267],"but":[253,284],"too":[255],"narrow":[256],"rare":[258],"Ablations":[260],"previous":[263],"version":[264],"set":[268],"show":[269],"physical":[272],"lower":[274],"by":[277],"0.04":[278],"overall,":[280],"larger":[283],"less":[285],"certain":[286],"types":[290],"exampl":[294]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-11T00:00:00"}
