Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2785813126', 'doi': 'https://doi.org/10.1063/1.5023802', 'title': 'Less is more: Sampling chemical space with active learning', 'display_name': 'Less is more: Sampling chemical space with active learning', 'publication_year': 2018, 'publication_date': '2018-05-22', 'ids': {'openalex': 'https://openalex.org/W2785813126', 'doi': 'https://doi.org/10.1063/1.5023802', 'mag': '2785813126', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/29960353'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1063/1.5023802', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S77047749', 'display_name': 'The Journal of Chemical Physics', 'issn_l': '0021-9606', 'issn': ['0021-9606', '1089-7690', '1520-9032'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320257', 'host_organization_name': 'American Institute of Physics', 'host_organization_lineage': ['https://openalex.org/P4310320257'], 'host_organization_lineage_names': ['American Institute of Physics'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['arxiv', 'crossref', 'datacite', 'pubmed'], 'open_access': {'is_oa': True, 'oa_status': 'green', 'oa_url': 'https://www.osti.gov/biblio/1479911', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5004656368', 'display_name': 'Justin S. Smith', 'orcid': 'https://orcid.org/0000-0001-7314-7896'}, 'institutions': [{'id': 'https://openalex.org/I33213144', 'display_name': 'University of Florida', 'ror': 'https://ror.org/02y3ad647', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I33213144']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Justin S. Smith', 'raw_affiliation_strings': ['Department of Chemistry, University of Florida 1 , Gainesville, Florida 32611, USA'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Florida 1 , Gainesville, Florida 32611, USA', 'institution_ids': ['https://openalex.org/I33213144']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5081624801', 'display_name': 'Benjamin Nebgen', 'orcid': 'https://orcid.org/0000-0001-5310-3263'}, 'institutions': [{'id': 'https://openalex.org/I1343871089', 'display_name': 'Los Alamos National Laboratory', 'ror': 'https://ror.org/01e41cf67', 'country_code': 'US', 'type': 'facility', 'lineage': ['https://openalex.org/I1330989302', 'https://openalex.org/I1343871089', 'https://openalex.org/I198811213', 'https://openalex.org/I4210120050']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Ben Nebgen', 'raw_affiliation_strings': ['Los Alamos National Laboratory 2 , Los Alamos, New Mexico 87545, USA'], 'affiliations': [{'raw_affiliation_string': 'Los Alamos National Laboratory 2 , Los Alamos, New Mexico 87545, USA', 'institution_ids': ['https://openalex.org/I1343871089']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5021344986', 'display_name': 'Nicholas Lubbers', 'orcid': 'https://orcid.org/0000-0002-9001-9973'}, 'institutions': [{'id': 'https://openalex.org/I1343871089', 'display_name': 'Los Alamos National Laboratory', 'ror': 'https://ror.org/01e41cf67', 'country_code': 'US', 'type': 'facility', 'lineage': ['https://openalex.org/I1330989302', 'https://openalex.org/I1343871089', 'https://openalex.org/I198811213', 'https://openalex.org/I4210120050']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Nicholas Lubbers', 'raw_affiliation_strings': ['Los Alamos National Laboratory 2 , Los Alamos, New Mexico 87545, USA'], 'affiliations': [{'raw_affiliation_string': 'Los Alamos National Laboratory 2 , Los Alamos, New Mexico 87545, USA', 'institution_ids': ['https://openalex.org/I1343871089']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5011932992', 'display_name': 'Olexandr Isayev', 'orcid': 'https://orcid.org/0000-0001-7581-8497'}, 'institutions': [{'id': 'https://openalex.org/I114027177', 'display_name': 'University of North Carolina at Chapel Hill', 'ror': 'https://ror.org/0130frc33', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I114027177']}], 'countries': ['US'], 'is_corresponding': True, 'raw_author_name': 'Olexandr Isayev', 'raw_affiliation_strings': ['UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill 3 , Chapel Hill, North Carolina 27599, USA'], 'affiliations': [{'raw_affiliation_string': 'UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill 3 , Chapel Hill, North Carolina 27599, USA', 'institution_ids': ['https://openalex.org/I114027177']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5048973716', 'display_name': 'Adrián E. Roitberg', 'orcid': 'https://orcid.org/0000-0003-3963-8784'}, 'institutions': [{'id': 'https://openalex.org/I33213144', 'display_name': 'University of Florida', 'ror': 'https://ror.org/02y3ad647', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I33213144']}], 'countries': ['US'], 'is_corresponding': True, 'raw_author_name': 'Adrian E. Roitberg', 'raw_affiliation_strings': ['Department of Chemistry, University of Florida 1 , Gainesville, Florida 32611, USA'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, University of Florida 1 , Gainesville, Florida 32611, USA', 'institution_ids': ['https://openalex.org/I33213144']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 3, 'corresponding_author_ids': ['https://openalex.org/A5011932992', 'https://openalex.org/A5048973716'], 'corresponding_institution_ids': ['https://openalex.org/I114027177', 'https://openalex.org/I33213144'], 'apc_list': {'value': 3500, 'currency': 'USD', 'value_usd': 3500, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 26.19, 'has_fulltext': True, 'fulltext_origin': 'pdf', 'cited_by_count': 419, 'citation_normalized_percentile': {'value': 0.999975, 'is_in_top_1_percent': True, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 99, 'max': 100}, 'biblio': {'volume': '148', 'issue': '24', 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11948', 'display_name': 'Machine Learning in Materials Science', 'score': 1.0, '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': 1.0, '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/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 0.9979, '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/T10798', 'display_name': 'Crystallography and molecular interactions', 'score': 0.9625, '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/benchmark', 'display_name': 'Benchmark (surveying)', 'score': 0.79748994}, {'id': 'https://openalex.org/keywords/chemical-space', 'display_name': 'Chemical space', 'score': 0.58591074}, {'id': 'https://openalex.org/keywords/fraction', 'display_name': 'Fraction (chemistry)', 'score': 0.50570846}, {'id': 'https://openalex.org/keywords/ensemble-learning', 'display_name': 'Ensemble Learning', 'score': 0.47944322}, {'id': 'https://openalex.org/keywords/training-set', 'display_name': 'Training set', 'score': 0.41126952}], 'concepts': [{'id': 'https://openalex.org/C185798385', 'wikidata': 'https://www.wikidata.org/wiki/Q1161707', 'display_name': 'Benchmark (surveying)', 'level': 2, 'score': 0.79748994}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.7107881}, {'id': 'https://openalex.org/C119857082', 'wikidata': 'https://www.wikidata.org/wiki/Q2539', 'display_name': 'Machine learning', 'level': 1, 'score': 0.671476}, {'id': 'https://openalex.org/C154945302', 'wikidata': 'https://www.wikidata.org/wiki/Q11660', 'display_name': 'Artificial intelligence', 'level': 1, 'score': 0.6444224}, {'id': 'https://openalex.org/C99726746', 'wikidata': 'https://www.wikidata.org/wiki/Q906396', 'display_name': 'Chemical space', 'level': 3, 'score': 0.58591074}, {'id': 'https://openalex.org/C2780451532', 'wikidata': 'https://www.wikidata.org/wiki/Q759676', 'display_name': 'Task (project management)', 'level': 2, 'score': 0.5727148}, {'id': 'https://openalex.org/C177264268', 'wikidata': 'https://www.wikidata.org/wiki/Q1514741', 'display_name': 'Set (abstract data type)', 'level': 2, 'score': 0.5528198}, {'id': 'https://openalex.org/C140779682', 'wikidata': 'https://www.wikidata.org/wiki/Q210868', 'display_name': 'Sampling (signal processing)', 'level': 3, 'score': 0.50919193}, {'id': 'https://openalex.org/C149629883', 'wikidata': 'https://www.wikidata.org/wiki/Q660926', 'display_name': 'Fraction (chemistry)', 'level': 2, 'score': 0.50570846}, {'id': 'https://openalex.org/C98045186', 'wikidata': 'https://www.wikidata.org/wiki/Q205663', 'display_name': 'Process (computing)', 'level': 2, 'score': 0.48781756}, {'id': 'https://openalex.org/C45942800', 'wikidata': 'https://www.wikidata.org/wiki/Q245652', 'display_name': 'Ensemble learning', 'level': 2, 'score': 0.47944322}, {'id': 'https://openalex.org/C77967617', 'wikidata': 'https://www.wikidata.org/wiki/Q4677561', 'display_name': 'Active learning (machine learning)', 'level': 2, 'score': 0.44091684}, {'id': 'https://openalex.org/C186370098', 'wikidata': 'https://www.wikidata.org/wiki/Q442787', 'display_name': 'Energy (signal processing)', 'level': 2, 'score': 0.43785918}, {'id': 'https://openalex.org/C51632099', 'wikidata': 'https://www.wikidata.org/wiki/Q3985153', 'display_name': 'Training set', 'level': 2, 'score': 0.41126952}, {'id': 'https://openalex.org/C124101348', 'wikidata': 'https://www.wikidata.org/wiki/Q172491', 'display_name': 'Data mining', 'level': 1, 'score': 0.32058322}, {'id': 'https://openalex.org/C105795698', 'wikidata': 'https://www.wikidata.org/wiki/Q12483', 'display_name': 'Statistics', 'level': 1, 'score': 0.13638648}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.09858289}, {'id': 'https://openalex.org/C60644358', 'wikidata': 'https://www.wikidata.org/wiki/Q128570', 'display_name': 'Bioinformatics', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, '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/C13280743', 'wikidata': 'https://www.wikidata.org/wiki/Q131089', 'display_name': 'Geodesy', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C106131492', 'wikidata': 'https://www.wikidata.org/wiki/Q3072260', 'display_name': 'Filter (signal processing)', 'level': 2, 'score': 0.0}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C205649164', 'wikidata': 'https://www.wikidata.org/wiki/Q1071', 'display_name': 'Geography', 'level': 0, '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/C31972630', 'wikidata': 'https://www.wikidata.org/wiki/Q844240', 'display_name': 'Computer vision', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, '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/C74187038', 'wikidata': 'https://www.wikidata.org/wiki/Q1418791', 'display_name': 'Drug discovery', 'level': 2, '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': 7, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1063/1.5023802', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S77047749', 'display_name': 'The Journal of Chemical Physics', 'issn_l': '0021-9606', 'issn': ['0021-9606', '1089-7690', '1520-9032'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320257', 'host_organization_name': 'American Institute of Physics', 'host_organization_lineage': ['https://openalex.org/P4310320257'], 'host_organization_lineage_names': ['American Institute of Physics'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://www.osti.gov/biblio/1438295', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306402487', 'display_name': 'OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I139351228', 'host_organization_name': 'Office of Scientific and Technical Information', 'host_organization_lineage': ['https://openalex.org/I139351228'], 'host_organization_lineage_names': ['Office of Scientific and Technical Information'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'https://www.osti.gov/biblio/1479911', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306402487', 'display_name': 'OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I139351228', 'host_organization_name': 'Office of Scientific and Technical Information', 'host_organization_lineage': ['https://openalex.org/I139351228'], 'host_organization_lineage_names': ['Office of Scientific and Technical Information'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'http://arxiv.org/abs/1801.09319', 'pdf_url': 'http://arxiv.org/pdf/1801.09319', 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, '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': None, 'license_id': None, 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'https://arxiv.org/abs/1801.09319', 'pdf_url': 'https://arxiv.org/pdf/1801.09319', 'source': {'id': 'https://openalex.org/S4306400194', 'display_name': 'arXiv (Cornell University)', 'issn_l': None, 'issn': None, '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': None, 'license_id': None, 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/29960353', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://api.datacite.org/dois/10.48550/arxiv.1801.09319', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4393179698', 'display_name': 'DataCite API', 'issn_l': None, 'issn': None, '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': None, 'license_id': None, 'version': None}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://www.osti.gov/biblio/1479911', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306402487', 'display_name': 'OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I139351228', 'host_organization_name': 'Office of Scientific and Technical Information', 'host_organization_lineage': ['https://openalex.org/I139351228'], 'host_organization_lineage_names': ['Office of Scientific and Technical Information'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'submittedVersion', 'is_accepted': False, 'is_published': False}, 'sustainable_development_goals': [{'display_name': 'Affordable and clean energy', 'score': 0.76, 'id': 'https://metadata.un.org/sdg/7'}], 'grants': [{'funder': 'https://openalex.org/F4320306084', 'funder_display_name': 'U.S. Department of Energy', 'award_id': 'DE-AC52-06NA25396'}, {'funder': 'https://openalex.org/F4320336454', 'funder_display_name': 'Division of Physics', 'award_id': '1148698'}, {'funder': 'https://openalex.org/F4320337345', 'funder_display_name': 'Office of Naval Research', 'award_id': 'N00014-16-1-2311'}, {'funder': 'https://openalex.org/F4320337563', 'funder_display_name': 'Division of Advanced Cyberinfrastructure', 'award_id': 'ACI-1053575'}], 'datasets': [], 'versions': ['https://openalex.org/W2785813126', 'https://openalex.org/W3102400420'], 'referenced_works_count': 68, 'referenced_works': ['https://openalex.org/W1966204340', 'https://openalex.org/W1971044734', 'https://openalex.org/W1975875968', 'https://openalex.org/W1991238353', 'https://openalex.org/W2000798385', 'https://openalex.org/W2001981934', 'https://openalex.org/W2012458244', 'https://openalex.org/W2018518196', 'https://openalex.org/W2019427580', 'https://openalex.org/W2025444507', 'https://openalex.org/W2030971064', 'https://openalex.org/W2038617772', 'https://openalex.org/W2053717624', 'https://openalex.org/W2058259168', 'https://openalex.org/W2058363175', 'https://openalex.org/W2070753604', 'https://openalex.org/W2080635178', 'https://openalex.org/W2091654157', 'https://openalex.org/W2092157292', 'https://openalex.org/W2098943363', 'https://openalex.org/W2104489082', 'https://openalex.org/W2109154308', 'https://openalex.org/W2113310608', 'https://openalex.org/W2114804859', 'https://openalex.org/W2115462899', 'https://openalex.org/W2124088880', 'https://openalex.org/W2140467282', 'https://openalex.org/W2144288821', 'https://openalex.org/W2147421370', 'https://openalex.org/W2153693853', 'https://openalex.org/W2206840988', 'https://openalex.org/W2288881701', 'https://openalex.org/W2331368237', 'https://openalex.org/W2336058378', 'https://openalex.org/W2347129741', 'https://openalex.org/W2404280981', 'https://openalex.org/W2411133788', 'https://openalex.org/W2509907061', 'https://openalex.org/W2527189750', 'https://openalex.org/W2530960271', 'https://openalex.org/W2541404351', 'https://openalex.org/W2542537453', 'https://openalex.org/W2552981463', 'https://openalex.org/W2583907533', 'https://openalex.org/W2601081289', 'https://openalex.org/W2605925159', 'https://openalex.org/W2606780347', 'https://openalex.org/W2611413954', 'https://openalex.org/W2612690371', 'https://openalex.org/W2614157797', 'https://openalex.org/W2620906374', 'https://openalex.org/W2621742623', 'https://openalex.org/W2725390203', 'https://openalex.org/W2744546448', 'https://openalex.org/W2746244909', 'https://openalex.org/W2749006386', 'https://openalex.org/W2766362701', 'https://openalex.org/W2768213699', 'https://openalex.org/W2779474077', 'https://openalex.org/W2782616083', 'https://openalex.org/W2800168263', 'https://openalex.org/W2964268718', 'https://openalex.org/W3049432507', 'https://openalex.org/W3099598891', 'https://openalex.org/W3101643101', 'https://openalex.org/W3102693939', 'https://openalex.org/W3104705366', 'https://openalex.org/W4297733768'], 'related_works': ['https://openalex.org/W4388943133', 'https://openalex.org/W4388499548', 'https://openalex.org/W4281772408', 'https://openalex.org/W4226062292', 'https://openalex.org/W4212982662', 'https://openalex.org/W2902857455', 'https://openalex.org/W2765324078', 'https://openalex.org/W2161782568', 'https://openalex.org/W2078293348', 'https://openalex.org/W2059632225'], 'abstract_inverted_index': {'The': [0, 18], 'development': [1], 'of': [2, 20, 50, 55, 66, 82, 89, 103, 122, 154, 167, 188, 205, 226, 262, 283, 287], 'accurate': [3, 245], 'and': [4, 247], 'transferable': [5], 'machine': [6], 'learning': [7, 68, 126], '(ML)': [8], 'potentials': [9, 27, 84, 127, 194, 270], 'for': [10, 47, 271], 'predicting': [11], 'molecular': [12], 'energetics': [13], 'is': [14, 28, 61], 'a': [15, 29, 43, 152, 185, 238, 260], 'challenging': [16], 'task.': [17], 'process': [19], 'data': [21, 141, 156], 'generation': [22, 49], 'to': [23, 85, 99, 111, 142, 151, 223, 279], 'train': [24], 'such': [25], 'ML': [26, 58, 83, 108, 257, 269], 'task': [30], 'neither': [31], 'well': [32], 'understood': [33], 'nor': [34], 'researched': [35], 'in': [36, 128, 136], 'detail.': [37], 'In': [38], 'this': [39], 'work,': [40], 'we': [41, 171, 230], 'present': [42], 'fully': [44], 'automated': [45], 'approach': [46], 'the': [48, 53, 64, 77, 87, 90, 95, 107, 114, 119, 147, 155, 173, 196, 206, 209, 218, 227, 251, 267, 280, 288], 'datasets': [51], 'with': [52, 202, 266], 'intent': [54], 'training': [56, 140, 148, 222], 'universal': [57, 239, 256], 'potentials.': [59], 'It': [60], 'based': [62], 'on': [63, 181, 217, 250, 264], 'concept': [65], 'active': [67, 211], '(AL)': [69], 'via': [70], 'Query': [71], 'by': [72, 132], 'Committee': [73], '(QBC),': [74], 'which': [75, 183], 'uses': [76], 'disagreement': [78], 'between': [79], 'an': [80], 'ensemble': [81], 'infer': [86], 'reliability': [88], "ensemble's": [91], 'prediction.': [92], 'QBC': [93], 'allows': [94], 'presented': [96], 'AL': [97, 117, 144, 169, 235], 'algorithm': [98], 'automatically': [100], 'sample': [101], 'regions': [102], 'chemical': [104], 'space': [105], 'where': [106], 'potential': [109, 115, 201, 241, 258], 'fails': [110], 'accurately': [112], 'predict': [113], 'energy.': [116], 'improves': [118], 'overall': [120], 'fitness': [121], 'ANAKIN-ME': [123], '(ANI)': [124], 'deep': [125], 'rigorous': [129], 'test': [130], 'cases': [131], 'mitigating': [133], 'human': [134], 'biases': [135], 'deciding': [137], 'what': [138], 'new': [139], 'use.': [143], 'also': [145], 'reduces': [146], 'set': [149, 187], 'size': [150], 'fraction': [153], 'required': [157], 'when': [158], 'using': [159], 'naive': [160], 'random': [161, 198], 'sampling': [162], 'techniques.': [163], 'To': [164], 'provide': [165], 'validation': [166], 'our': [168, 233], 'approach,': [170], 'develop': [172], 'COmprehensive': [174], 'Machine-learning': [175], 'Potential': [176], '(COMP6)': [177], 'benchmark': [178, 220], '(publicly': [179], 'available': [180], 'GitHub)': [182], 'contains': [184], 'diverse': [186], 'organic': [189, 284], 'molecules.': [190], 'Active': [191], 'learning-based': [192, 212], 'ANI': [193, 240], 'outperform': [195], 'original': [197], 'sampled': [199], 'ANI-1': [200, 216], 'only': [203, 224], '10%': [204], 'data,': [207], 'while': [208, 276], 'final': [210], 'model': [213], 'vastly': [214], 'outperforms': [215], 'COMP6': [219, 253], 'after': [221], '25%': [225], 'data.': [228], 'Finally,': [229], 'show': [231], 'that': [232, 243], 'proposed': [234], 'technique': [236], 'develops': [237], '(ANI-1x)': [242], 'provides': [244], 'energy': [246], 'force': [248], 'predictions': [249], 'entire': [252], 'benchmark.': [254], 'This': [255], 'achieves': [259], 'level': [261], 'accuracy': [263], 'par': [265], 'best': [268], 'single': [272], 'molecules': [273, 285], 'or': [274], 'materials,': [275], 'remaining': [277], 'applicable': [278], 'general': [281], 'class': [282], 'composed': [286], 'elements': [289], 'CHNO.': [290]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2785813126', 'counts_by_year': [{'year': 2024, 'cited_by_count': 31}, {'year': 2023, 'cited_by_count': 61}, {'year': 2022, 'cited_by_count': 40}, {'year': 2021, 'cited_by_count': 92}, {'year': 2020, 'cited_by_count': 94}, {'year': 2019, 'cited_by_count': 45}, {'year': 2018, 'cited_by_count': 11}], 'updated_date': '2024-12-23T07:05:45.612825', 'created_date': '2018-02-23'}