{"id":"https://openalex.org/W4392597361","doi":"https://doi.org/10.1038/s43588-024-00602-x","title":"Electron density-based GPT for optimization and suggestion of host\u2013guest binders","display_name":"Electron density-based GPT for optimization and suggestion of host\u2013guest binders","publication_year":2024,"publication_date":"2024-03-08","ids":{"openalex":"https://openalex.org/W4392597361","doi":"https://doi.org/10.1038/s43588-024-00602-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/38459272"},"language":"en","primary_location":{"id":"doi:10.1038/s43588-024-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s43588-024-00602-x","pdf_url":"https://www.nature.com/articles/s43588-024-00602-x.pdf","source":{"id":"https://openalex.org/S4210228084","display_name":"Nature Computational Science","issn_l":"2662-8457","issn":["2662-8457"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Computational Science","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://www.nature.com/articles/s43588-024-00602-x.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101913141","display_name":"Juan Manuel Parrilla Guti\u00e9rrez","orcid":"https://orcid.org/0000-0002-5301-7194"},"institutions":[{"id":"https://openalex.org/I195939026","display_name":"Glasgow Caledonian University","ror":"https://ror.org/03dvm1235","country_code":"GB","type":"education","lineage":["https://openalex.org/I195939026"]},{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Juan M. Parrilla-Guti\u00e9rrez","raw_affiliation_strings":["School of Chemistry, University of Glasgow, Glasgow, UK","School of Computing, Engineering and Built Environment, Glasgow Caledonian University, Glasgow, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]},{"raw_affiliation_string":"School of Computing, Engineering and Built Environment, Glasgow Caledonian University, Glasgow, UK","institution_ids":["https://openalex.org/I195939026"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033155636","display_name":"Jaros\u0142aw M. Granda","orcid":"https://orcid.org/0000-0002-5058-7669"},"institutions":[{"id":"https://openalex.org/I4210109745","display_name":"Institute of Organic Chemistry","ror":"https://ror.org/01e17d143","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210109745","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["GB","PL"],"is_corresponding":false,"raw_author_name":"Jaros\u0142aw M. Granda","raw_affiliation_strings":["Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland","School of Chemistry, University of Glasgow, Glasgow, UK"],"raw_orcid":"https://orcid.org/0000-0002-5058-7669","affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland","institution_ids":["https://openalex.org/I4210109745","https://openalex.org/I99542240"]},{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051989894","display_name":"Jean\u2010Fran\u00e7ois Ayme","orcid":"https://orcid.org/0000-0002-2343-4907"},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jean-Fran\u00e7ois Ayme","raw_affiliation_strings":["School of Chemistry, University of Glasgow, Glasgow, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049940396","display_name":"Micha\u0142 D. Bajczyk","orcid":"https://orcid.org/0000-0002-5016-2134"},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Micha\u0142 D. Bajczyk","raw_affiliation_strings":["School of Chemistry, University of Glasgow, Glasgow, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026110584","display_name":"Liam Wilbraham","orcid":"https://orcid.org/0000-0003-4522-6380"},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Liam Wilbraham","raw_affiliation_strings":["School of Chemistry, University of Glasgow, Glasgow, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027887380","display_name":"Leroy Cronin","orcid":"https://orcid.org/0000-0001-8035-5757"},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Leroy Cronin","raw_affiliation_strings":["School of Chemistry, University of Glasgow, Glasgow, UK. lee.cronin@glasgow.ac.uk","School of Chemistry, University of Glasgow, Glasgow, UK"],"raw_orcid":"https://orcid.org/0000-0001-8035-5757","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK. lee.cronin@glasgow.ac.uk","institution_ids":["https://openalex.org/I7882870"]},{"raw_affiliation_string":"School of Chemistry, University of Glasgow, Glasgow, UK","institution_ids":["https://openalex.org/I7882870"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5027887380"],"corresponding_institution_ids":["https://openalex.org/I7882870"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":{"value":9750,"currency":"EUR","value_usd":11690},"fwci":1.9091,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.89106329,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"4","issue":"3","first_page":"200","last_page":"209"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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":0.9998000264167786,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9979000091552734,"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"}},{"id":"https://openalex.org/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/host","display_name":"Host (biology)","score":0.6862398386001587},{"id":"https://openalex.org/keywords/ranging","display_name":"Ranging","score":0.6400552988052368},{"id":"https://openalex.org/keywords/autoencoder","display_name":"Autoencoder","score":0.6184796094894409},{"id":"https://openalex.org/keywords/gradient-descent","display_name":"Gradient descent","score":0.5283067226409912},{"id":"https://openalex.org/keywords/electron-density","display_name":"Electron density","score":0.5060192942619324},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.48938530683517456},{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.44251322746276855},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4058384895324707},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4018326699733734},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.36492717266082764},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3572781980037689},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33488231897354126},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.2987692058086395},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2505394220352173},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.20568108558654785},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.15904805064201355},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11928853392601013},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11463174223899841},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.0950864851474762}],"concepts":[{"id":"https://openalex.org/C126831891","wikidata":"https://www.wikidata.org/wiki/Q221673","display_name":"Host (biology)","level":2,"score":0.6862398386001587},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.6400552988052368},{"id":"https://openalex.org/C101738243","wikidata":"https://www.wikidata.org/wiki/Q786435","display_name":"Autoencoder","level":3,"score":0.6184796094894409},{"id":"https://openalex.org/C153258448","wikidata":"https://www.wikidata.org/wiki/Q1199743","display_name":"Gradient descent","level":3,"score":0.5283067226409912},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.5060192942619324},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.48938530683517456},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.44251322746276855},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4058384895324707},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4018326699733734},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.36492717266082764},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3572781980037689},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33488231897354126},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2987692058086395},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2505394220352173},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.20568108558654785},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.15904805064201355},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11928853392601013},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11463174223899841},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0950864851474762},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1038/s43588-024-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s43588-024-00602-x","pdf_url":"https://www.nature.com/articles/s43588-024-00602-x.pdf","source":{"id":"https://openalex.org/S4210228084","display_name":"Nature Computational Science","issn_l":"2662-8457","issn":["2662-8457"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Computational Science","raw_type":"journal-article"},{"id":"pmid:38459272","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38459272","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature computational science","raw_type":null},{"id":"pmh:oai:eprints.gla.ac.uk:318921","is_oa":true,"landing_page_url":null,"pdf_url":"https://eprints.gla.ac.uk/318921/2/318921.pdf","source":{"id":"https://openalex.org/S4210235606","display_name":"ENLIGHTEN (Jurnal Bimbingan dan Konseling Islam)","issn_l":"2622-8912","issn":["2622-8912","2622-8920"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Articles"},{"id":"pmh:oai:pubmedcentral.nih.gov:10965440","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10965440","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10965440/pdf/43588_2024_Article_602.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"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":"Nat Comput Sci","raw_type":"Text"},{"id":"pmh:oai:researchonline.gcu.ac.uk:publications/a827deb5-6ea2-4dd4-8547-cf369f7ffa2e","is_oa":true,"landing_page_url":"https://researchonline.gcu.ac.uk/en/publications/a827deb5-6ea2-4dd4-8547-cf369f7ffa2e","pdf_url":"https://researchonline.gcu.ac.uk/ws/files/85069707/85043653.pdf","source":{"id":"https://openalex.org/S7407055385","display_name":"ResearchOnline","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"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":"Parrilla-Guti\u00e9rrez, J M, Granda, J M, Ayme, J-F, Bajczyk, M D, Wilbraham, L & Cronin, L 2024, 'Electron density-based GPT for optimization and suggestion of host-guest binders', Nature computational science, vol. 4, pp. 200-209. https://doi.org/10.1038/s43588-024-00602-x","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1038/s43588-024-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s43588-024-00602-x","pdf_url":"https://www.nature.com/articles/s43588-024-00602-x.pdf","source":{"id":"https://openalex.org/S4210228084","display_name":"Nature Computational Science","issn_l":"2662-8457","issn":["2662-8457"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Computational Science","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1153431875","display_name":null,"funder_award_id":"W911NF-17-1-0316","funder_id":"https://openalex.org/F4320332180","funder_display_name":"Defense Advanced Research Projects Agency"},{"id":"https://openalex.org/G1683728384","display_name":null,"funder_award_id":"EP/S030603/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1696371728","display_name":null,"funder_award_id":"EP/S019472/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3270065322","display_name":null,"funder_award_id":"W911NF-18-2-0036","funder_id":"https://openalex.org/F4320332180","funder_display_name":"Defense Advanced Research Projects Agency"},{"id":"https://openalex.org/G3306151976","display_name":"Complex Chemical Systems Platform Exploring Inorganic Intelligence","funder_award_id":"EP/R01308X/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4179271180","display_name":null,"funder_award_id":"PPN/PPO/2020/1/00034","funder_id":"https://openalex.org/F4320328499","funder_display_name":"Narodowa Agencja Wymiany Akademickiej"},{"id":"https://openalex.org/G5419160723","display_name":null,"funder_award_id":"EP/R020914/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G608191484","display_name":"Ultra-Reduced Polyoxometalates as Electron-Coupled-Proton-Systems for Energy Storage","funder_award_id":"EP/R020914/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6270679685","display_name":null,"funder_award_id":"HR001119S0003","funder_id":"https://openalex.org/F4320332180","funder_display_name":"Defense Advanced Research Projects Agency"},{"id":"https://openalex.org/G6582387651","display_name":"Chemobots: Digital-Chemical-Robotics to Convert Code to Molecules and Complex Systems","funder_award_id":"EP/S019472/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6922836983","display_name":null,"funder_award_id":"EP/L023652/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G692544956","display_name":null,"funder_award_id":"EP/S017046/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7622727113","display_name":"CHEMIFY: A System to Produce Universal Digital Chemical Synthesis","funder_award_id":"EP/S030603/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8052591024","display_name":null,"funder_award_id":"EP/R01308X/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8798747128","display_name":null,"funder_award_id":"EP/L023652/1, EP/R020914/1, EP/S030603/1, EP/R01308X/1, EP/S017046/1, and EP/S019472/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320328499","display_name":"Narodowa Agencja Wymiany Akademickiej","ror":null},{"id":"https://openalex.org/F4320332180","display_name":"Defense Advanced Research Projects Agency","ror":"https://ror.org/02caytj08"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4392597361.pdf"},"referenced_works_count":49,"referenced_works":["https://openalex.org/W2023818227","https://openalex.org/W2026562094","https://openalex.org/W2027685691","https://openalex.org/W2030976617","https://openalex.org/W2034549041","https://openalex.org/W2047086514","https://openalex.org/W2053390519","https://openalex.org/W2078724290","https://openalex.org/W2080635178","https://openalex.org/W2114704115","https://openalex.org/W2126773213","https://openalex.org/W2134572781","https://openalex.org/W2151369189","https://openalex.org/W2192072986","https://openalex.org/W2217343864","https://openalex.org/W2313327927","https://openalex.org/W2529996553","https://openalex.org/W2547495690","https://openalex.org/W2578240541","https://openalex.org/W2625768267","https://openalex.org/W2766336180","https://openalex.org/W2789074794","https://openalex.org/W2806070179","https://openalex.org/W2902762889","https://openalex.org/W2903262661","https://openalex.org/W2903425689","https://openalex.org/W2913351693","https://openalex.org/W2914635984","https://openalex.org/W2947423323","https://openalex.org/W2969009978","https://openalex.org/W2972741532","https://openalex.org/W3009321976","https://openalex.org/W3017180782","https://openalex.org/W3043461363","https://openalex.org/W3045928028","https://openalex.org/W3046801679","https://openalex.org/W3047387521","https://openalex.org/W3093008122","https://openalex.org/W3103080741","https://openalex.org/W3103092523","https://openalex.org/W3116865743","https://openalex.org/W3143491409","https://openalex.org/W3200972746","https://openalex.org/W4206367183","https://openalex.org/W4323650483","https://openalex.org/W4392822048","https://openalex.org/W4393628205","https://openalex.org/W6739901393","https://openalex.org/W6767550383"],"related_works":["https://openalex.org/W2783354812","https://openalex.org/W4384112194","https://openalex.org/W4312958259","https://openalex.org/W2103009189","https://openalex.org/W4308259661","https://openalex.org/W4390813131","https://openalex.org/W2349383066","https://openalex.org/W4328132048","https://openalex.org/W1969901537","https://openalex.org/W2376202349"],"abstract_inverted_index":{"Abstract":[0],"Here":[1],"we":[2],"present":[3],"a":[4,33,58,83,122,149],"machine":[5],"learning":[6],"model":[7,43,91],"trained":[8],"on":[9],"electron":[10,49],"density":[11,50],"for":[12,112,140],"the":[13,37,48,68,76,105,134],"production":[14],"of":[15,36,47,54,70,89,107,136],"host\u2013guest":[16,55],"binders.":[17],"These":[18],"are":[19,78],"read":[20],"out":[21],"as":[22],"simplified":[23],"molecular-input":[24],"line-entry":[25],"system":[26],"(SMILES)":[27],"format":[28],"with":[29],"&gt;98%":[30],"accuracy,":[31],"enabling":[32],"complete":[34],"characterization":[35],"molecules":[38],"in":[39,104],"two":[40],"dimensions.":[41],"Our":[42],"generates":[44],"three-dimensional":[45],"representations":[46,65],"and":[51,61,100,114,133],"electrostatic":[52],"potentials":[53],"systems":[56],"using":[57,82],"variational":[59],"autoencoder,":[60],"then":[62],"utilizes":[63],"these":[64],"to":[66,80,92,128,155],"optimize":[67],"generation":[69],"guests":[71,77,111,117,139],"via":[72],"gradient":[73],"descent.":[74],"Finally":[75],"converted":[79],"SMILES":[81],"transformer.":[84],"The":[85],"successful":[86],"practical":[87],"application":[88],"our":[90],"established":[93],"molecular":[94],"host":[95],"systems,":[96],"cucurbit[":[97],"n":[98],"]uril":[99],"metal\u2013organic":[101],"cages,":[102],"resulted":[103],"discovery":[106,135],"9":[108],"previously":[109],"validated":[110],"CB[6]":[113],"7":[115],"unreported":[116,138],"(with":[118,147],"association":[119],"constant":[120],"K":[121,148],"ranging":[123,150],"from":[124,151],"13.5":[125],"M":[126,130,153,157],"\u22121":[127,131,154,158],"5,470":[129],")":[132],"4":[137,144],"[Pd":[141],"2":[142],"1":[143],"]":[145],"4+":[146],"44":[152],"529":[156],").":[159]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":6}],"updated_date":"2026-06-13T06:13:01.061226","created_date":"2025-10-10T00:00:00"}
