{"id":"W3014896977","doi":"10.1039/d0cp00300j","title":"Predicting reactive sites with quantum chemical topology: carbonyl additions in multicomponent reactions","year":2020,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Alberta Hospital Edmonton; University of Alberta","funders":"Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México; Consejo Nacional de Ciencia y Tecnología","keywords":"Quantum chemical; Topology (electrical circuits); Quantum; Chemistry; Computational chemistry; Organic chemistry; Molecule; Physics; Quantum mechanics; Mathematics","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":[0.0008264092,0.0004711948,0.0004660286,0.001194774,0.0002286776,0.0006526572,0.0005035676,0.0006093061,0.0008172511],"category_scores_gemma":[0.002050172,0.0001995296,0.0006646478,0.0006854999,0.0006351852,0.001254501,0.0006228948,0.0004861317,0.0001260752],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004137182,"about_ca_system_score_gemma":0.0002937375,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001018109,"about_ca_topic_score_gemma":0.0009517958,"domain_scores_codex":[0.9998286,0.0000494916,0.000008050746,0.00004145144,0.00005047076,0.00002197398],"domain_scores_gemma":[0.9984618,0.0008938304,0.0003494587,0.0001139683,0.00008958589,0.00009133173],"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":[0.0002879488,0.0001352185,0.01725352,0.0001151025,0.0000733497,0.0001825074,0.00004487345,0.9411879,0.01553697,0.004611945,0.000173488,0.02039725],"study_design_scores_gemma":[0.000006709195,0.00007584645,0.002026837,0.000002448304,0.00001171813,0.00003601928,0.00001295719,0.9904261,0.003394745,0.003847896,0.0001499527,0.000008724833],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9301519,0.0004001229,0.06803726,0.0001083795,0.000009186942,0.00003530034,0.0002116171,0.0002197839,0.0008264101],"genre_scores_gemma":[0.9943354,0.00008221565,0.005288762,0.000008152625,0.000004799107,0.00001137004,0.000142085,0.00001139371,0.0001159602],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001194774,"threshold_uncertainty_score":0.004370511,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02809510129477309,"score_gpt":0.2808404275454621,"score_spread":0.252745326250689,"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."}}