{"id":"W2045555620","doi":"10.1002/qua.20307","title":"Perturbative perspectives on the chemical reaction prediction problem","year":2004,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":508,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Reactivity (psychology); Electrophile; Molecule; Regioselectivity; Computational chemistry; Density functional theory; Perspective (graphical); Electron; Quantum chemical; Quantum chemistry; Quantum; Chemistry; Physics; Quantum mechanics; Computer science; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007365212,0.0001202409,0.0001210489,0.0000169677,0.00005315695,0.00002633418,0.000271738,0.00002790158,0.00006552878],"category_scores_gemma":[0.00004482194,0.00008253702,0.0001468689,0.00005421943,0.0001045888,0.0001568075,0.00004142199,0.0003917976,0.000007183639],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002364323,"about_ca_system_score_gemma":0.00005535295,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005472667,"about_ca_topic_score_gemma":1.212001e-8,"domain_scores_codex":[0.9990975,0.000007898139,0.0002617402,0.0001289726,0.0003981587,0.0001057775],"domain_scores_gemma":[0.9989597,0.0001074487,0.0003300761,0.00008756739,0.0004728232,0.00004235052],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001766361,0.0005020652,0.0002344306,0.00000522957,0.0005468112,0.000005989254,0.001941638,0.0007898782,0.9474097,0.04672843,0.0007016148,0.0009574954],"study_design_scores_gemma":[0.0006419494,0.00003323941,0.00006244686,0.0001116114,0.00002194486,0.00001770882,0.004868791,0.00004588472,0.6816859,0.3118625,0.0005520432,0.00009600896],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9754274,0.00005752082,0.005497492,0.003870611,0.0002063638,0.00005647384,0.00003313673,0.00001420014,0.01483684],"genre_scores_gemma":[0.998114,0.00001100781,0.0002523267,0.00004015698,0.001486274,0.00000693065,0.000008732413,0.00001088662,0.00006966271],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2657239,"threshold_uncertainty_score":0.3365762,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0104054857628584,"score_gpt":0.2594216263667259,"score_spread":0.2490161406038675,"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."}}