{"id":"W4318766583","doi":"10.1038/s41597-023-01977-8","title":"Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions","year":2023,"lang":"en","type":"article","venue":"Scientific Data","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Vetenskapsrådet","keywords":"Cycloaddition; Workflow; Click chemistry; Reactivity (psychology); Computer science; Chemistry; Computational chemistry; Quantum chemistry; Benchmarking; Reaction mechanism; Combinatorial chemistry; Computational science; Biochemical engineering; Organic chemistry; Database; Catalysis","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":[0.0009802436,0.000912805,0.0009466012,0.001377847,0.0009083101,0.0009804948,0.001221588,0.001283282,0.007088376],"category_scores_gemma":[0.002762344,0.0004000339,0.0009177248,0.001930859,0.0005113839,0.001112474,0.0004460865,0.001304341,0.0008665956],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001668105,"about_ca_system_score_gemma":0.001640705,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007977837,"about_ca_topic_score_gemma":0.005705861,"domain_scores_codex":[0.9996013,0.00006856236,0.00002951644,0.0000642177,0.0001550157,0.00008130886],"domain_scores_gemma":[0.9987282,0.000735508,0.0000783939,0.0001235567,0.0002749455,0.00005944587],"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":[0.0002633501,0.0001795565,0.001769895,0.0003179452,0.00004807823,0.0001842842,0.0001249968,0.9625754,0.008296185,0.01318866,0.001765283,0.01128623],"study_design_scores_gemma":[0.00002704846,0.00003977876,0.0003305232,0.000008224074,0.000008686925,0.00001708737,0.00002595028,0.9917846,0.00522544,0.001922276,0.0005956745,0.00001465661],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"dataset","genre_scores_codex":[0.8060605,0.0008465122,0.1541044,0.0004707584,0.0001874211,0.0002636905,0.00818391,0.004191107,0.02569173],"genre_scores_gemma":[0.9451609,0.0003884286,0.04783612,0.00008686675,0.00002042611,0.0003157613,0.004119017,0.0006515653,0.001420951],"genre_candidate":"dataset","genre_consensus":null,"teacher_disagreement_score":0.007977837,"threshold_uncertainty_score":0.02371293,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08451263699742557,"score_gpt":0.3261998621229411,"score_spread":0.2416872251255155,"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."}}