{"id":"W2969829863","doi":"10.1021/acs.jcim.9b00585","title":"Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence","year":2019,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Fonds de recherche du Québec – Nature et technologies; Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Force field (fiction); Molecular mechanics; Pharmacophore; Transferability; Torsion (gastropod); Computational chemistry; Chemistry; Aromaticity; Molecule; Atom (system on chip); Molecular dynamics; Computer science; Stereochemistry; Organic chemistry; Machine learning; Artificial intelligence","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007348001,0.0005478327,0.0004916256,0.0006608586,0.0002527789,0.0004824628,0.0007023548,0.0005429856,0.001467213],"category_scores_gemma":[0.00171182,0.0002980843,0.0004614545,0.0004560365,0.0002762727,0.0006997386,0.0005513655,0.0006864203,0.0002497759],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003144671,"about_ca_system_score_gemma":0.0005923976,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001994641,"about_ca_topic_score_gemma":0.00167965,"domain_scores_codex":[0.999843,0.00004369477,0.000009442873,0.00003331279,0.00005357405,0.00001707088],"domain_scores_gemma":[0.9995664,0.0002168777,0.00006150483,0.00007168869,0.00005959298,0.00002395484],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004913796,0.0001471954,0.008398637,0.0002846204,0.0001376601,0.0002115749,0.00009171302,0.784996,0.07248099,0.01584011,0.001495526,0.1154245],"study_design_scores_gemma":[0.0000211103,0.00004261922,0.0007528309,0.000006809236,0.000009119971,0.00002796319,0.000006758282,0.9925374,0.004080064,0.002115297,0.0003872773,0.0000127236],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.4297962,0.0008501739,0.5612952,0.0001828261,0.00004267506,0.00006556055,0.0004868345,0.002329226,0.004951315],"genre_scores_gemma":[0.8845738,0.0003240336,0.113214,0.00006866398,0.00001400463,0.00008803036,0.0005018557,0.0002530666,0.0009624063],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.001994641,"threshold_uncertainty_score":0.004908264,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006780996855706103,"score_gpt":0.2398539076698584,"score_spread":0.2330729108141523,"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."}}