{"id":"W2804090212","doi":"10.1063/1.5033964","title":"Note: Maximum hardness and minimum electrophilicity principles","year":2018,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Electrophile; Reagent; Reactivity (psychology); Chemistry; Perturbation (astronomy); Computational chemistry; Combinatorial chemistry; Physics; Physical chemistry; Organic chemistry; Quantum mechanics; Catalysis","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":[0.00007824582,0.00007717585,0.0001132285,0.00001253952,0.00003381724,0.00001272133,0.0001217559,0.00003673128,0.000009063087],"category_scores_gemma":[0.00001967573,0.000049019,0.00004227263,0.00008200941,0.00009805439,0.00004789574,0.000024498,0.0001966974,0.00000227679],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001799493,"about_ca_system_score_gemma":0.00001118625,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":8.032048e-7,"about_ca_topic_score_gemma":2.075091e-7,"domain_scores_codex":[0.9995829,0.00001253631,0.0001410894,0.00003605542,0.0001176739,0.0001096877],"domain_scores_gemma":[0.9997076,0.0000240074,0.00004782193,0.0001040033,0.0000706304,0.00004598216],"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":[0.00003205597,0.00000947321,0.00001140741,0.00001211616,0.0000298864,0.000001151804,0.0001226704,0.00008082668,0.993987,0.0001767886,0.001445655,0.00409098],"study_design_scores_gemma":[0.0001856188,0.00005538572,0.0001794056,0.00001381898,0.00004531403,0.00007948321,0.000005818294,0.002088824,0.9825545,0.0106983,0.00401703,0.00007651484],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9891422,0.0002383459,0.009798191,0.0000886218,0.0002295304,0.00002757102,0.000001383406,0.00001440355,0.0004597719],"genre_scores_gemma":[0.9987769,0.00005591474,0.0004140535,0.0000531502,0.000676767,2.315828e-7,3.562503e-7,0.00001209205,0.00001055833],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0114325,"threshold_uncertainty_score":0.1998937,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00845062507023458,"score_gpt":0.2123883983013949,"score_spread":0.2039377732311603,"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."}}