{"id":"W4396598679","doi":"10.1007/978-3-031-51434-0_5","title":"Molecular Fingerprinting using Localization-Delocalization Matrices: Computational Aspects","year":2024,"lang":"en","type":"book-chapter","venue":"Lecture notes in chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University; Mount Saint Vincent University; Dalhousie University","funders":"","keywords":"Computational biology; Biology; Computer science","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":[0.0007113476,0.0005282034,0.001002421,0.0004055937,0.0004974398,0.001023081,0.001581506,0.0009919816,0.006998286],"category_scores_gemma":[0.002527047,0.000455384,0.0004500976,0.001021588,0.0005838143,0.001800103,0.0008801516,0.001023844,0.001119321],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005801382,"about_ca_system_score_gemma":0.0007493211,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004672792,"about_ca_topic_score_gemma":0.003833037,"domain_scores_codex":[0.9998565,0.00005591659,0.000005487992,0.00002225324,0.00004665176,0.00001329958],"domain_scores_gemma":[0.9986621,0.001055479,0.00003892962,0.0001177014,0.00008452367,0.00004120007],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00009630781,0.0001064591,0.0003598566,0.0002256816,0.00004746129,0.00007008974,0.00007935289,0.7608854,0.006644003,0.1112741,0.002951826,0.1172595],"study_design_scores_gemma":[0.000008116747,0.00000656456,0.00003597784,0.000004961706,0.000002939652,0.00001410631,0.00001161916,0.9813886,0.0009256072,0.01698382,0.0006116381,0.000006197108],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01205696,0.0003041212,0.983248,0.0002216781,0.00002166769,0.00002888764,0.0001778619,0.0006262848,0.003314605],"genre_scores_gemma":[0.2501814,0.0007330177,0.7439753,0.0001026879,0.0000452116,0.000212681,0.0003440959,0.0003902758,0.004015413],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006998286,"threshold_uncertainty_score":0.02341157,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007974503203907468,"score_gpt":0.2374911907258404,"score_spread":0.2295166875219329,"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."}}