{"id":"W3096182118","doi":"10.1021/acs.organomet.0c00639","title":"Unexpected Influence of Substituents on the Binding Affinities of Polycyclic Aromatic Hydrocarbons with a Tetra-Au(I) Metallorectangle","year":2020,"lang":"en","type":"article","venue":"Organometallics","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Wilfrid Laurier University","funders":"Universitat Jaume I; European Regional Development Fund; Ministerio de Ciencia, Innovación y Universidades","keywords":"Chemistry; Perylene; Supramolecular chemistry; Pyrene; Coronene; Stacking; Binding energy; Affinities; Molecule; Exergonic reaction; Tetra; Stereochemistry; Crystallography; Organic chemistry; Medicinal chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.0000587648,0.0002316903,0.000369707,0.00004465622,0.0000772541,0.00002132781,0.0004900332,0.00007490302,0.0001831727],"category_scores_gemma":[0.0003325624,0.0001647462,0.0001181185,0.0006642599,0.0002733777,0.00006668557,0.00006189294,0.0001926962,0.00001202773],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003180631,"about_ca_system_score_gemma":0.0001039461,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000034044,"about_ca_topic_score_gemma":0.000008167786,"domain_scores_codex":[0.9987437,0.00002673085,0.0003552721,0.0002523561,0.0003890071,0.0002329471],"domain_scores_gemma":[0.9989519,0.0002457306,0.0002758482,0.0004182261,0.00001246661,0.00009581211],"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":[0.00006823533,0.0001166973,0.005280741,0.0001153789,0.0002775461,0.00001279959,0.001160686,0.00004952964,0.9925932,0.0002922125,0.000003061288,0.00002989405],"study_design_scores_gemma":[0.0003337107,0.00007900113,0.0005718445,0.0001175456,0.0001369488,0.00001094347,0.001292522,0.0001154903,0.9969316,0.0001339957,0.00008499569,0.0001913857],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9923718,0.0000751479,0.00001988532,0.0001541741,0.000009455359,0.00007125916,0.00001828149,0.00005638321,0.007223639],"genre_scores_gemma":[0.9996011,0.000009038879,0.0001314893,0.00008192218,0.00002353989,0.00001558866,0.00002010065,0.00003406988,0.00008314384],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007229332,"threshold_uncertainty_score":0.6718155,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02196429058347697,"score_gpt":0.202343302790018,"score_spread":0.180379012206541,"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."}}