{"id":"W2155459813","doi":"10.1186/1758-2946-3-20","title":"Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration","year":2011,"lang":"en","type":"article","venue":"Journal of Cheminformatics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Carleton University","funders":"","keywords":"Computer science; Cheminformatics; Representation (politics); Semantic Web; Semantics (computer science); Knowledge representation and reasoning; Chemical database; Domain (mathematical analysis); Data science; Information retrieval; Artificial intelligence; Chemistry; Programming language","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":[0.006270557,0.0009370213,0.0007489577,0.002856734,0.000981076,0.005075602,0.00309843,0.001651502,0.00524621],"category_scores_gemma":[0.01167289,0.0007053723,0.002271075,0.003955973,0.002031012,0.007140848,0.004005358,0.002431142,0.002537166],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00172351,"about_ca_system_score_gemma":0.004704001,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006608024,"about_ca_topic_score_gemma":0.00836796,"domain_scores_codex":[0.9967121,0.0008866744,0.0006799523,0.0004228123,0.001135198,0.0001633036],"domain_scores_gemma":[0.9936539,0.002133371,0.0004737099,0.002312317,0.001262137,0.000164568],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003005532,0.0002405346,0.004130525,0.001434354,0.0001857334,0.000846136,0.001560046,0.06975249,0.01672067,0.6356457,0.03872743,0.2304558],"study_design_scores_gemma":[0.0001057003,0.00009327885,0.0007472254,0.0006235245,0.0001802648,0.0006509949,0.0007341059,0.3690949,0.05414239,0.2795235,0.2939767,0.0001274345],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.004114557,0.000175286,0.9826608,0.000841108,0.00006491064,0.000243325,0.00219341,0.006443933,0.003262724],"genre_scores_gemma":[0.06879234,0.0005251415,0.9180071,0.0004430396,0.0000505963,0.0003726583,0.009146486,0.0008438031,0.001818922],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006608024,"threshold_uncertainty_score":0.0331623,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08371741914909708,"score_gpt":0.3216287515449943,"score_spread":0.2379113323958972,"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."}}