{"id":"W3160363205","doi":"10.1007/s00214-021-02766-5","title":"A new active learning approach for global optimization of atomic clusters","year":2021,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Research Council Canada; University of Calgary","funders":"","keywords":"Chemical space; Homonuclear molecule; Computer science; Global optimization; Random search; Cluster (spacecraft); Gaussian process; Gaussian; Artificial neural network; Chemistry; Machine learning; Statistical physics; Artificial intelligence; Algorithm; Molecule; Computational chemistry; Physics; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001326781,0.0007388474,0.001093664,0.0008389665,0.0007894306,0.001355513,0.002985608,0.001872474,0.004619724],"category_scores_gemma":[0.002855564,0.0006052667,0.0009169753,0.0009543233,0.001181218,0.002088495,0.002058152,0.00190912,0.0007933525],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007049805,"about_ca_system_score_gemma":0.0007480372,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002356665,"about_ca_topic_score_gemma":0.003262778,"domain_scores_codex":[0.9996542,0.0001354708,0.0000171973,0.00005245183,0.0001139152,0.00002678341],"domain_scores_gemma":[0.999087,0.0005397122,0.00004589244,0.0001038206,0.0001653267,0.00005836754],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00008716313,0.00009040457,0.0002468001,0.0001128207,0.00007445255,0.00003872269,0.00006026367,0.8023133,0.002269471,0.1032704,0.003625867,0.08781043],"study_design_scores_gemma":[0.000005331488,0.000006416146,0.00001470164,0.00000201382,0.000002684478,0.000002870307,0.000002160848,0.9887719,0.0001683524,0.01047816,0.0005432607,0.000002277953],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00466205,0.0002340656,0.9912381,0.0002553026,0.0001167439,0.00003108565,0.00004986444,0.000178259,0.003234498],"genre_scores_gemma":[0.2976647,0.0004745786,0.6817067,0.0005616308,0.0005053069,0.0004861348,0.0003919427,0.000592341,0.01761664],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004619724,"threshold_uncertainty_score":0.01545447,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006650379626511266,"score_gpt":0.2574636985803049,"score_spread":0.2508133189537937,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}