{"id":"W3204883845","doi":"10.3390/chemistry3040083","title":"Partitioning Hückel–London Currents into Cycle Contributions","year":2021,"lang":"en","type":"article","venue":"Chemistry","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"","keywords":"Current (fluid); Representation (politics); Graph; Ring (chemistry); Electronic circuit; Statistical physics; Graph theory; Conjugated system; Aromaticity; Basis (linear algebra); Hückel method; Ab initio; Algorithm; Computer science; Computational chemistry; Theoretical physics; Mathematics; Physics; Chemistry; Theoretical computer science; Thermodynamics; Molecule; Quantum mechanics; Combinatorics; Geometry; Organic chemistry; Nuclear magnetic resonance","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":[0.0003360489,0.000546844,0.0004907945,0.001318087,0.0005733105,0.0008845562,0.0008410252,0.0006676122,0.006746139],"category_scores_gemma":[0.001097723,0.0002628428,0.000416757,0.0007577254,0.0006695163,0.001917954,0.0004568665,0.0005041783,0.0009920647],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008366793,"about_ca_system_score_gemma":0.0006782273,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001762768,"about_ca_topic_score_gemma":0.001917812,"domain_scores_codex":[0.9998857,0.00001437546,0.000006534657,0.00001611001,0.00005288483,0.00002431699],"domain_scores_gemma":[0.9998191,0.00007308598,0.00001221543,0.00003406901,0.00004793945,0.00001369844],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001348431,0.0001081085,0.002582638,0.0005448525,0.00006373827,0.000275654,0.0006448748,0.3087575,0.06880349,0.5195633,0.00300312,0.09551786],"study_design_scores_gemma":[0.00001616947,0.00006583069,0.0007903304,0.00003324969,0.00002201688,0.00009015141,0.0001356065,0.8347709,0.01788651,0.1386099,0.007545997,0.00003321052],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2828157,0.001168463,0.6501393,0.0004435173,0.0001895547,0.0003438616,0.0005142681,0.001154755,0.06323061],"genre_scores_gemma":[0.9008983,0.001169331,0.08453456,0.0001230663,0.00003095925,0.0003303906,0.0003957168,0.0004441202,0.01207356],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006746139,"threshold_uncertainty_score":0.02256811,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009284902293260629,"score_gpt":0.2438733341075753,"score_spread":0.2345884318143146,"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."}}