{"id":"https://openalex.org/W4386811498","doi":"https://doi.org/10.1007/978-3-031-42608-7_3","title":"$$\\textbf{CHA}_2$$: CHemistry Aware Convex Hull Autoencoder Towards Inverse Molecular Design","display_name":"$$\\textbf{CHA}_2$$: CHemistry Aware Convex Hull Autoencoder Towards Inverse Molecular Design","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4386811498","doi":"https://doi.org/10.1007/978-3-031-42608-7_3"},"language":"en","primary_location":{"id":"doi:10.1007/978-3-031-42608-7_3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/978-3-031-42608-7_3","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"type":"book-chapter","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061206772","display_name":"Mohammad Sajjad Ghaemi","orcid":null},"institutions":[{"id":"https://openalex.org/I4210159778","display_name":"National Research Council Canada","ror":"https://ror.org/04mte1k06","country_code":"CA","type":"government","lineage":["https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Mohammad Sajjad Ghaemi","raw_affiliation_strings":["National Research Council Canada, Toronto, ON, Canada"],"affiliations":[{"raw_affiliation_string":"National Research Council Canada, Toronto, ON, Canada","institution_ids":["https://openalex.org/I4210159778"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102010565","display_name":"Hang Hu","orcid":"https://orcid.org/0000-0002-7010-6471"},"institutions":[{"id":"https://openalex.org/I4210159778","display_name":"National Research Council Canada","ror":"https://ror.org/04mte1k06","country_code":"CA","type":"government","lineage":["https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Hang Hu","raw_affiliation_strings":["National Research Council Canada, Toronto, ON, Canada"],"affiliations":[{"raw_affiliation_string":"National Research Council Canada, Toronto, ON, Canada","institution_ids":["https://openalex.org/I4210159778"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101828978","display_name":"Anguang Hu","orcid":"https://orcid.org/0000-0002-8761-6478"},"institutions":[{"id":"https://openalex.org/I1297460800","display_name":"Defence Research and Development Canada","ror":"https://ror.org/00hgy8d33","country_code":"CA","type":"funder","lineage":["https://openalex.org/I1297460800","https://openalex.org/I1336338359","https://openalex.org/I2802286613"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Anguang Hu","raw_affiliation_strings":["Suffield Research Centre, DRDC, Alberta, Canada"],"affiliations":[{"raw_affiliation_string":"Suffield Research Centre, DRDC, Alberta, Canada","institution_ids":["https://openalex.org/I1297460800"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020837149","display_name":"Hsu Kiang Ooi","orcid":"https://orcid.org/0000-0001-7934-4866"},"institutions":[{"id":"https://openalex.org/I4210159778","display_name":"National Research Council Canada","ror":"https://ror.org/04mte1k06","country_code":"CA","type":"government","lineage":["https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Hsu Kiang Ooi","raw_affiliation_strings":["National Research Council Canada, Toronto, ON, Canada"],"affiliations":[{"raw_affiliation_string":"National Research Council Canada, Toronto, ON, Canada","institution_ids":["https://openalex.org/I4210159778"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5061206772"],"corresponding_institution_ids":["https://openalex.org/I4210159778"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":null,"fwci":2.0098,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.86828812,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":null,"issue":null,"first_page":"23","last_page":"30"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9998999834060669,"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":0.988099992275238,"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/autoencoder","display_name":"Autoencoder","score":0.8125176429748535},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.703711748123169},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.6231231689453125},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5733945369720459},{"id":"https://openalex.org/keywords/subspace-topology","display_name":"Subspace topology","score":0.5299540162086487},{"id":"https://openalex.org/keywords/convex-hull","display_name":"Convex hull","score":0.522531270980835},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.4977114498615265},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.49501293897628784},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.42940205335617065},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3617880940437317},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.32759350538253784},{"id":"https://openalex.org/keywords/regular-polygon","display_name":"Regular polygon","score":0.2099325954914093},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17988750338554382},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.17446449398994446},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1293114721775055},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1276552975177765}],"concepts":[{"id":"https://openalex.org/C101738243","wikidata":"https://www.wikidata.org/wiki/Q786435","display_name":"Autoencoder","level":3,"score":0.8125176429748535},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.703711748123169},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.6231231689453125},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5733945369720459},{"id":"https://openalex.org/C32834561","wikidata":"https://www.wikidata.org/wiki/Q660730","display_name":"Subspace topology","level":2,"score":0.5299540162086487},{"id":"https://openalex.org/C206194317","wikidata":"https://www.wikidata.org/wiki/Q1138624","display_name":"Convex hull","level":3,"score":0.522531270980835},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.4977114498615265},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.49501293897628784},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.42940205335617065},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3617880940437317},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.32759350538253784},{"id":"https://openalex.org/C112680207","wikidata":"https://www.wikidata.org/wiki/Q714886","display_name":"Regular polygon","level":2,"score":0.2099325954914093},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17988750338554382},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.17446449398994446},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1293114721775055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1276552975177765},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1007/978-3-031-42608-7_3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/978-3-031-42608-7_3","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},{"id":"pmh:oai:cisti-icist.nrc-cnrc.ca:cistinparc:f733a7b9-c1f8-4eef-8d1c-cbc15822ab1e","is_oa":false,"landing_page_url":"https://nrc-publications.canada.ca/eng/view/object/?id=f733a7b9-c1f8-4eef-8d1c-cbc15822ab1e","pdf_url":null,"source":{"id":"https://openalex.org/S7407055245","display_name":"NPARC","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":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W2023271753","https://openalex.org/W2058363175","https://openalex.org/W2080635178","https://openalex.org/W2143981217","https://openalex.org/W2529996553","https://openalex.org/W2883583109","https://openalex.org/W2963445908","https://openalex.org/W3128346632","https://openalex.org/W4250954493","https://openalex.org/W4286809521","https://openalex.org/W4293732364","https://openalex.org/W6602037041","https://openalex.org/W6713134421"],"related_works":["https://openalex.org/W4220775285","https://openalex.org/W4298000443","https://openalex.org/W3165463024","https://openalex.org/W4287995534","https://openalex.org/W4226497253","https://openalex.org/W4287178339","https://openalex.org/W2669956259","https://openalex.org/W2998168123","https://openalex.org/W3133754756","https://openalex.org/W4360858900"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
