{"id":"https://openalex.org/W4319452164","doi":"https://doi.org/10.48550/arxiv.2302.02055","title":"Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction","display_name":"Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction","publication_year":2023,"publication_date":"2023-02-04","ids":{"openalex":"https://openalex.org/W4319452164","doi":"https://doi.org/10.48550/arxiv.2302.02055"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2302.02055","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2302.02055","pdf_url":"https://arxiv.org/pdf/2302.02055","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":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"type":"preprint","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2302.02055","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021315343","display_name":"Christopher Fifty","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Fifty, Christopher","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006480282","display_name":"Joseph M. Paggi","orcid":"https://orcid.org/0000-0003-0588-6595"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Paggi, Joseph M.","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056776503","display_name":"Ehsan Amid","orcid":"https://orcid.org/0000-0001-6097-0226"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Amid, Ehsan","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091272738","display_name":"Jure Leskovec","orcid":"https://orcid.org/0000-0002-5411-923X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Leskovec, Jure","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5061322136","display_name":"Ron O. Dror","orcid":"https://orcid.org/0000-0002-6418-2793"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dror, Ron","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5021315343"],"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9991000294685364,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9653000235557556,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.8072257041931152},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7252465486526489},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.7210218906402588},{"id":"https://openalex.org/keywords/encode","display_name":"ENCODE","score":0.6752185821533203},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.47965529561042786},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4725266098976135},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.4403867721557617},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.42561107873916626},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.4252772331237793},{"id":"https://openalex.org/keywords/feature-vector","display_name":"Feature vector","score":0.4114457070827484},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3711944818496704},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3607594966888428},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.11279508471488953}],"concepts":[{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.8072257041931152},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7252465486526489},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.7210218906402588},{"id":"https://openalex.org/C66746571","wikidata":"https://www.wikidata.org/wiki/Q1134833","display_name":"ENCODE","level":3,"score":0.6752185821533203},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.47965529561042786},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4725266098976135},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.4403867721557617},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.42561107873916626},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4252772331237793},{"id":"https://openalex.org/C83665646","wikidata":"https://www.wikidata.org/wiki/Q42139305","display_name":"Feature vector","level":2,"score":0.4114457070827484},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3711944818496704},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3607594966888428},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.11279508471488953},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","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/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2302.02055","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2302.02055","pdf_url":"https://arxiv.org/pdf/2302.02055","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":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"doi:10.48550/arxiv.2302.02055","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2302.02055","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":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2302.02055","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2302.02055","pdf_url":"https://arxiv.org/pdf/2302.02055","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":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2468279273","https://openalex.org/W2354198838","https://openalex.org/W1989130879","https://openalex.org/W2103419012","https://openalex.org/W2988126442","https://openalex.org/W1974414866","https://openalex.org/W2057568687","https://openalex.org/W2063982682","https://openalex.org/W2071516466","https://openalex.org/W2049082574"],"abstract_inverted_index":{"Few-shot":[0],"learning":[1,75,125,151],"is":[2,13,155],"a":[3,34,123],"promising":[4],"approach":[5,108],"to":[6,83,98,127],"molecular":[7,20,25,91,96,104,119,134],"property":[8,105,135],"prediction":[9,136],"as":[10,29],"supervised":[11],"data":[12],"often":[14],"very":[15],"limited.":[16],"However,":[17],"many":[18],"important":[19],"properties":[21],"depend":[22],"on":[23],"complex":[24,95],"characteristics":[26,68,97],"--":[27,47],"such":[28],"the":[30,39,54,100,116,129,140],"various":[31],"3D":[32],"geometries":[33],"molecule":[35],"may":[36],"adopt":[37],"or":[38],"types":[40],"of":[41,64,102,112,118],"chemical":[42],"interactions":[43],"it":[44],"can":[45,69],"form":[46],"that":[48,77,93],"are":[49,78],"not":[50],"explicitly":[51],"encoded":[52],"in":[53],"feature":[55],"space":[56,142],"and":[57,122,147],"must":[58],"be":[59,70],"approximated":[60],"from":[61,139],"low":[62],"amounts":[63,111],"data.":[65],"Learning":[66],"these":[67],"difficult,":[71],"especially":[72],"for":[73,80],"few-shot":[74,103,150],"algorithms":[76],"designed":[79],"fast":[81],"adaptation":[82],"new":[84],"tasks.":[85],"In":[86],"this":[87],"work,":[88],"we":[89],"develop":[90],"embeddings":[92],"encode":[94],"improve":[99],"performance":[101],"prediction.":[106],"Our":[107,153],"leverages":[109],"large":[110],"synthetic":[113],"data,":[114],"namely":[115],"results":[117],"docking":[120],"calculations,":[121],"multi-task":[124],"paradigm":[126],"structure":[128],"embedding":[130,141],"space.":[131],"On":[132],"multiple":[133],"benchmarks,":[137],"training":[138],"substantially":[143],"improves":[144],"Multi-Task,":[145],"MAML,":[146],"Prototypical":[148],"Network":[149],"performance.":[152],"code":[154],"available":[156],"at":[157],"https://github.com/cfifty/IGNITE.":[158]},"counts_by_year":[],"updated_date":"2026-02-09T09:26:11.010843","created_date":"2025-10-10T00:00:00"}
