{"id":"W3178024496","doi":"10.26434/chemrxiv.12218276.v1","title":"General Chemistry Without Orbitals","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Universidad de Costa Rica","keywords":"Quantum chemistry; Molecular orbital theory; Atomic orbital; Molecular orbital; Slater-type orbital; Linear combination of atomic orbitals; General chemistry; Valence bond theory; Quantum mechanics; Theoretical physics; Physics; Chemistry; Computer science; Physical chemistry; Molecule","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","research_integrity","insufficient_payload"],"consensus_categories":["research_integrity"],"category_scores_codex":[0.0001616579,0.0008474682,0.0009266844,0.00002583706,0.0001250411,0.0002941546,0.001886422,0.001362109,0.008855601],"category_scores_gemma":[0.0005558174,0.0009333116,0.0005148824,0.000141275,0.0002581427,0.00006184213,0.002833698,0.003274491,0.0003286938],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003999884,"about_ca_system_score_gemma":0.0007762476,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004312573,"about_ca_topic_score_gemma":0.000001365778,"domain_scores_codex":[0.9959147,0.00001741654,0.0006698875,0.001595544,0.0008803737,0.000922079],"domain_scores_gemma":[0.9966181,0.00005707858,0.0003592814,0.001998769,0.000219845,0.0007469424],"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":[0.00004137152,0.0001068742,0.002936691,0.004859997,0.0003163814,0.0002238863,0.0001351944,0.00004998214,0.9769341,0.00003334074,0.0138787,0.000483488],"study_design_scores_gemma":[0.0005547325,0.00000419675,0.00003349766,0.00026016,0.00008841987,0.00004436677,0.00003781688,0.001710226,0.9605068,0.002361414,0.03343917,0.0009591924],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7043852,0.000677919,0.00007307853,0.001787399,0.000178153,0.0001644234,0.00008151441,0.0007813412,0.291871],"genre_scores_gemma":[0.9274712,0.0001922452,0.002189214,0.0002233452,0.004467702,0.000262316,0.001299437,0.0002723176,0.06362228],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2282487,"threshold_uncertainty_score":0.9999343,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04217757904558522,"score_gpt":0.30297092817923,"score_spread":0.2607933491336448,"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."}}