{"id":"https://openalex.org/W3112351343","doi":"https://doi.org/10.1088/2632-2153/ac09d6","title":"Deep molecular dreaming: inverse machine learning for de-novo molecular design and interpretability with surjective representations","display_name":"Deep molecular dreaming: inverse machine learning for de-novo molecular design and interpretability with surjective representations","publication_year":2021,"publication_date":"2021-06-09","ids":{"openalex":"https://openalex.org/W3112351343","doi":"https://doi.org/10.1088/2632-2153/ac09d6","mag":"3112351343"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ac09d6","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac09d6","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac09d6/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"preprint","indexed_in":["arxiv","crossref","datacite","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac09d6/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009366027","display_name":"Cynthia Shen","orcid":"https://orcid.org/0000-0003-3266-2634"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Cynthia Shen","raw_affiliation_strings":["Department of Computer Science, University of Toronto, Toronto, Canada","These authors contributed equally","University of Toronto"],"raw_orcid":"https://orcid.org/0000-0003-3266-2634","affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"These authors contributed equally","institution_ids":[]},{"raw_affiliation_string":"University of Toronto","institution_ids":["https://openalex.org/I185261750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022581666","display_name":"Mario Krenn","orcid":"https://orcid.org/0000-0003-1620-9207"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]},{"id":"https://openalex.org/I4210127509","display_name":"Vector Institute","ror":"https://ror.org/03kqdja62","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210127509"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Mario Krenn","raw_affiliation_strings":["Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","Department of Computer Science, University of Toronto, Toronto, Canada","These authors contributed equally","Vector Institute for Artificial Intelligence, Toronto, Canada","University of Toronto"],"raw_orcid":"https://orcid.org/0000-0003-1620-9207","affiliations":[{"raw_affiliation_string":"Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Department of Computer Science, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"These authors contributed equally","institution_ids":[]},{"raw_affiliation_string":"Vector Institute for Artificial Intelligence, Toronto, Canada","institution_ids":["https://openalex.org/I4210127509"]},{"raw_affiliation_string":"University of Toronto","institution_ids":["https://openalex.org/I185261750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021796022","display_name":"Sagi Eppel","orcid":"https://orcid.org/0000-0001-5873-8305"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]},{"id":"https://openalex.org/I4210127509","display_name":"Vector Institute","ror":"https://ror.org/03kqdja62","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210127509"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Sagi Eppel","raw_affiliation_strings":["Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","Department of Computer Science, University of Toronto, Toronto, Canada","Vector Institute for Artificial Intelligence, Toronto, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Department of Computer Science, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Vector Institute for Artificial Intelligence, Toronto, Canada","institution_ids":["https://openalex.org/I4210127509"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071495561","display_name":"Al\u00e1n Aspuru\u2010Guzik","orcid":"https://orcid.org/0000-0002-8277-4434"},"institutions":[{"id":"https://openalex.org/I109736498","display_name":"Canadian Institute for Advanced Research","ror":"https://ror.org/01sdtdd95","country_code":"CA","type":"facility","lineage":["https://openalex.org/I109736498"]},{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]},{"id":"https://openalex.org/I4210127509","display_name":"Vector Institute","ror":"https://ror.org/03kqdja62","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210127509"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Al\u00e1n Aspuru-Guzik","raw_affiliation_strings":["Canadian Institute for Advanced Research (CIFAR) Lebovic Fellow, Toronto, Canada","Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","Department of Computer Science, University of Toronto, Toronto, Canada","Vector Institute for Artificial Intelligence, Toronto, Canada"],"raw_orcid":"https://orcid.org/0000-0002-8277-4434","affiliations":[{"raw_affiliation_string":"Canadian Institute for Advanced Research (CIFAR) Lebovic Fellow, Toronto, Canada","institution_ids":["https://openalex.org/I109736498"]},{"raw_affiliation_string":"Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Department of Computer Science, University of Toronto, Toronto, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Vector Institute for Artificial Intelligence, Toronto, Canada","institution_ids":["https://openalex.org/I4210127509"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5009366027","https://openalex.org/A5021796022","https://openalex.org/A5022581666","https://openalex.org/A5071495561"],"corresponding_institution_ids":["https://openalex.org/I109736498","https://openalex.org/I185261750","https://openalex.org/I4210127509"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.1446,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.46028211,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":93},"biblio":{"volume":"2","issue":"3","first_page":"03LT02","last_page":"03LT02"},"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":0.9997000098228455,"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/T11053","display_name":"Process Optimization and Integration","score":0.9405999779701233,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7316209077835083},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6834934949874878},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5911837816238403},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.557344913482666},{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.5504631996154785},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.5207735896110535},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.46515709161758423},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4388817250728607},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.4233304560184479},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.38032665848731995},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18320098519325256},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1734214425086975},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11895981431007385},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.11036622524261475},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.10399913787841797}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7316209077835083},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6834934949874878},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5911837816238403},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.557344913482666},{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.5504631996154785},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.5207735896110535},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.46515709161758423},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4388817250728607},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.4233304560184479},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.38032665848731995},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18320098519325256},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1734214425086975},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11895981431007385},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11036622524261475},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.10399913787841797},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","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/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"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/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1088/2632-2153/ac09d6","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac09d6","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac09d6/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2012.09712","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2012.09712","pdf_url":"https://arxiv.org/pdf/2012.09712","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":null,"raw_type":"text"},{"id":"mag:3112351343","is_oa":true,"landing_page_url":"http://export.arxiv.org/pdf/2012.09712","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"doi:10.48550/arxiv.2012.09712","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2012.09712","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ac09d6","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac09d6","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac09d6/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320324240","display_name":"Tata Steel","ror":"https://ror.org/001wtjx27"},{"id":"https://openalex.org/F4320337345","display_name":"Office of Naval Research","ror":"https://ror.org/00rk2pe57"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1686810756","https://openalex.org/W1915485278","https://openalex.org/W1981737096","https://openalex.org/W2032084435","https://openalex.org/W2080635178","https://openalex.org/W2529996553","https://openalex.org/W2618625858","https://openalex.org/W2786722833","https://openalex.org/W2806351858","https://openalex.org/W2883583109","https://openalex.org/W2884775584","https://openalex.org/W2891503716","https://openalex.org/W2891814056","https://openalex.org/W2898422183","https://openalex.org/W2914542247","https://openalex.org/W2945526235","https://openalex.org/W2962764565","https://openalex.org/W2963521729","https://openalex.org/W2977044154","https://openalex.org/W3009321976","https://openalex.org/W3045928028","https://openalex.org/W3046264932","https://openalex.org/W3078129399","https://openalex.org/W3088522034","https://openalex.org/W3098269892","https://openalex.org/W3104956673","https://openalex.org/W3112559629","https://openalex.org/W3118795356","https://openalex.org/W3129644058","https://openalex.org/W3200406518","https://openalex.org/W6637373629","https://openalex.org/W6639896569","https://openalex.org/W6738599175","https://openalex.org/W6747927160","https://openalex.org/W6755681954","https://openalex.org/W6768561264","https://openalex.org/W6783307218","https://openalex.org/W6787781195","https://openalex.org/W6795039911"],"related_works":["https://openalex.org/W3167734706","https://openalex.org/W3201249640","https://openalex.org/W3025593963","https://openalex.org/W3200691852","https://openalex.org/W82104423","https://openalex.org/W3212911837","https://openalex.org/W3214494838","https://openalex.org/W3090791065","https://openalex.org/W3092709654","https://openalex.org/W2514317902","https://openalex.org/W2162655243","https://openalex.org/W2953054378","https://openalex.org/W3191358021","https://openalex.org/W2177180613","https://openalex.org/W2049480816","https://openalex.org/W2124384158","https://openalex.org/W3201628275","https://openalex.org/W1789207073","https://openalex.org/W1987741645","https://openalex.org/W2953192678"],"abstract_inverted_index":{"Abstract":[0],"Computer-based":[1],"de-novo":[2],"design":[3,228],"of":[4,9,28,67,73,86,124,132,154,174,183,189,200,229,240],"functional":[5,231],"molecules":[6,41,217,232],"is":[7,137,152,191,207],"one":[8],"the":[10,26,51,70,74,122,129,197,201,227,236],"most":[11],"prominent":[12],"challenges":[13],"in":[14,172,226],"cheminformatics":[15],"today.":[16],"As":[17],"a":[18,34,43,88,106,133,160,170,175,180],"result,":[19],"generative":[20],"and":[21,59,218,238],"evolutionary":[22],"inverse":[23,148],"designs":[24],"from":[25,117],"field":[27],"artificial":[29],"intelligence":[30],"have":[31,93],"emerged":[32],"at":[33],"rapid":[35],"pace,":[36],"with":[37],"aims":[38],"to":[39,91,139,214,224],"optimize":[40],"for":[42,159],"particular":[44],"chemical":[45,52,142,202],"property.":[46,162],"These":[47],"models":[48],"\u2018indirectly\u2019":[49],"explore":[50],"space;":[53],"by":[54,62,126],"learning":[55,130,242],"latent":[56],"spaces,":[57],"policies,":[58],"distributions,":[60],"or":[61],"applying":[63],"mutations":[64],"on":[65,100,204],"populations":[66],"molecules.":[68],"However,":[69],"recent":[71],"development":[72],"SELFIES":[75],"(Krenn":[76],"2020":[77],"Mach.":[78],"Learn.:":[79],"Sci.":[80],"Technol.":[81],"1":[82],"045024)":[83],"string":[84],"representation":[85],"molecules,":[87],"surjective":[89],"alternative":[90],"SMILES,":[92],"made":[94],"possible":[95],"other":[96],"potential":[97],"techniques.":[98],"Based":[99],"SELFIES,":[101],"we":[102,168,193],"therefore":[103],"propose":[104],"PASITHEA,":[105],"direct":[107],"gradient-based":[108],"molecule":[109],"optimization":[110],"that":[111,192,211],"applies":[112],"inceptionism":[113,190],"(Mordvintsev":[114],"2015)":[115],"techniques":[116],"computer":[118],"vision.":[119],"PASITHEA":[120,213],"exploits":[121],"use":[123],"gradients":[125],"directly":[127,195],"reversing":[128],"process":[131],"neural":[134],"network,":[135],"which":[136,151,205],"trained":[138],"predict":[140],"real-valued":[141],"properties.":[143],"Effectively,":[144],"this":[145],"forms":[146],"an":[147],"regression":[149],"model,":[150],"capable":[153],"generating":[155],"molecular":[156],"variants":[157],"optimized":[158],"certain":[161],"Although":[163],"our":[164],"results":[165],"are":[166],"preliminary,":[167],"observe":[169],"shift":[171],"distribution":[173],"chosen":[176],"property":[177,188],"during":[178],"inverse-training,":[179],"clear":[181],"indication":[182],"PASITHEA\u2019s":[184],"viability.":[185],"A":[186],"striking":[187],"can":[194],"probe":[196],"model\u2019s":[198],"understanding":[199],"space":[203],"it":[206],"trained.":[208],"We":[209],"expect":[210],"extending":[212],"larger":[215],"datasets,":[216],"more":[219],"complex":[220],"properties":[221],"will":[222],"lead":[223],"advances":[225],"new":[230],"as":[233,235],"well":[234],"interpretation":[237],"explanation":[239],"machine":[241],"models.":[243]},"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-07-03T08:13:44.112507","created_date":"2025-10-10T00:00:00"}
