iBet uBet web content aggregator. Adding the entire web to your favor.
iBet uBet web content aggregator. Adding the entire web to your favor.



Link to original content: https://api.openalex.org/works/doi:10.48550/ARXIV.2310.06682
{"id":"https://openalex.org/W4387561325","doi":"https://doi.org/10.48550/arxiv.2310.06682","title":"On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions","display_name":"On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4387561325","doi":"https://doi.org/10.48550/arxiv.2310.06682"},"language":"en","primary_location":{"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2310.06682","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":["Cornell University"],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false},"type":"preprint","type_crossref":"posted-content","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://arxiv.org/abs/2310.06682","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014182060","display_name":"Alvaro Carbonero","orcid":null},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Carbonero, Alvaro","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)"],"affiliations":[{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083981921","display_name":"Alexandre Duval","orcid":"https://orcid.org/0000-0001-9416-3270"},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Duval, Alexandre","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","OPIS - OPtimisation Imagerie et Sant\u00e9 (France)"],"affiliations":[{"raw_affiliation_string":"OPIS - OPtimisation Imagerie et Sant\u00e9 (France)","institution_ids":[]},{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024913417","display_name":"Victor Schmidt","orcid":"https://orcid.org/0000-0001-5131-3777"},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Schmidt, Victor","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)"],"affiliations":[{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013678286","display_name":"Santiago Miret","orcid":"https://orcid.org/0000-0002-5121-3853"},"institutions":[{"id":"https://openalex.org/I1343180700","display_name":"Intel (United States)","ror":"https://ror.org/01ek73717","country_code":"US","type":"company","lineage":["https://openalex.org/I1343180700"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Miret, Santiago","raw_affiliation_strings":["Intel Labs Berkeley (2150 Shattuck Avenue, Penthouse Suite Berkeley, CA 94704 - United States)"],"affiliations":[{"raw_affiliation_string":"Intel Labs Berkeley (2150 Shattuck Avenue, Penthouse Suite Berkeley, CA 94704 - United States)","institution_ids":["https://openalex.org/I1343180700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074140704","display_name":"\u00c1lex Hern\u00e1ndez-Garc\u00eda","orcid":"https://orcid.org/0000-0002-5473-4507"},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Hernandez-Garcia, Alex","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)"],"affiliations":[{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086198262","display_name":"Yoshua Bengio","orcid":"https://orcid.org/0000-0002-9322-3515"},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Bengio, Yoshua","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)"],"affiliations":[{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056513353","display_name":"David Rolnick","orcid":"https://orcid.org/0000-0002-2855-393X"},"institutions":[{"id":"https://openalex.org/I4210164802","display_name":"Mila - Quebec Artificial Intelligence Institute","ror":"https://ror.org/05c22rx21","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210164802"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Rolnick, David","raw_affiliation_strings":["MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)"],"affiliations":[{"raw_affiliation_string":"MILA - Montreal Institute for Learning Algorithms [Montr\u00e9al] (6666 St-Urbain, #200, Montreal, QC, H2S 3H1, Canada - Canada)","institution_ids":["https://openalex.org/I4210164802"]}]}],"institution_assertions":[],"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":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":0,"max":69},"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Accelerating Materials Innovation through Informatics","score":0.9995,"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":"Accelerating Materials Innovation through Informatics","score":0.9995,"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/T11273","display_name":"Graph Neural Network Models and Applications","score":0.9502,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10028","display_name":"Natural Language Processing","score":0.9318,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pooling","display_name":"Pooling","score":0.8124717},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep Learning","score":0.501262},{"id":"https://openalex.org/keywords/position","display_name":"Position (finance)","score":0.45287642}],"concepts":[{"id":"https://openalex.org/C70437156","wikidata":"https://www.wikidata.org/wiki/Q7228652","display_name":"Pooling","level":2,"score":0.8124717},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.5199203},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5165095},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.49183273},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.48091647},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4535892},{"id":"https://openalex.org/C198082294","wikidata":"https://www.wikidata.org/wiki/Q3399648","display_name":"Position (finance)","level":2,"score":0.45287642},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4328199},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.41796687},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3334795},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.32026547},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.30262834},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.255085},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16351366},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","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}],"mesh":[],"locations_count":3,"locations":[{"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2310.06682","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":["Cornell University"],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false},{"is_oa":true,"landing_page_url":"https://inria.hal.science/hal-04407906","pdf_url":"https://inria.hal.science/hal-04407906/document","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://api.datacite.org/dois/10.48550/arxiv.2310.06682","pdf_url":null,"source":{"id":"https://openalex.org/S4393179698","display_name":"DataCite API","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210145204","host_organization_name":"DataCite","host_organization_lineage":["https://openalex.org/I4210145204"],"host_organization_lineage_names":["DataCite"],"type":"metadata"},"license":null,"license_id":null,"version":null}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2310.06682","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":["Cornell University"],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.8,"display_name":"Affordable and clean energy"}],"grants":[],"datasets":[],"versions":[],"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4390975304","https://openalex.org/W4287804464","https://openalex.org/W3211292372","https://openalex.org/W3103989898","https://openalex.org/W3022252430","https://openalex.org/W3015684221","https://openalex.org/W2953234277","https://openalex.org/W2900413183","https://openalex.org/W2626256601","https://openalex.org/W147410782"],"abstract_inverted_index":{"The":[0],"use":[1],"of":[2,23,43,71,92],"machine":[3],"learning":[4],"for":[5],"material":[6],"property":[7],"prediction":[8],"and":[9,83,88,112],"discovery":[10,155],"has":[11],"traditionally":[12],"centered":[13],"on":[14,95,158],"graph":[15],"neural":[16],"networks":[17],"that":[18,124],"incorporate":[19],"the":[20,39,63,68,72,77,90,101,109],"geometric":[21],"configuration":[22],"all":[24,30],"atoms.":[25],"However,":[26],"in":[27,62,100,152],"practice":[28],"not":[29,107],"this":[31,48],"information":[32,129,157],"may":[33],"be":[34,162],"readily":[35],"available,":[36],"e.g.~when":[37],"evaluating":[38],"potentially":[40],"unknown":[41],"binding":[42,127],"adsorbates":[44],"to":[45,56,76,117,138],"catalyst.":[46],"In":[47],"paper,":[49],"we":[50],"investigate":[51],"whether":[52],"it":[53],"is":[54],"possible":[55],"predict":[57,139],"a":[58],"system's":[59],"relaxed":[60,140],"energy":[61],"OC20":[64],"dataset":[65],"while":[66,125],"ignoring":[67],"relative":[69,120],"position":[70],"adsorbate":[73],"with":[74,142],"respect":[75],"electro-catalyst.":[78],"We":[79,122],"consider":[80],"SchNet,":[81],"DimeNet++":[82],"FAENet":[84],"as":[85,132],"base":[86],"architectures":[87],"measure":[89],"impact":[91],"four":[93],"modifications":[94],"model":[96],"performance:":[97],"removing":[98,126],"edges":[99],"input":[102],"graph,":[103],"pooling":[104],"independent":[105],"representations,":[106],"sharing":[108],"backbone":[110],"weights":[111],"using":[113],"an":[114],"attention":[115],"mechanism":[116],"propagate":[118],"non-geometric":[119],"information.":[121],"find":[123],"site":[128],"impairs":[130],"accuracy":[131],"expected,":[133],"modified":[134],"models":[135],"are":[136],"able":[137],"energies":[141],"remarkably":[143],"decent":[144],"MAE.":[145],"Our":[146],"work":[147],"suggests":[148],"future":[149],"research":[150],"directions":[151],"accelerated":[153],"materials":[154],"where":[156],"reactant":[159],"configurations":[160],"can":[161],"reduced":[163],"or":[164],"altogether":[165],"omitted.":[166]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4387561325","counts_by_year":[],"updated_date":"2024-11-17T11:50:15.774191","created_date":"2023-10-12"}