{"id":"W4389615926","doi":"10.1007/s00214-023-03077-7","title":"Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion","year":2023,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Prince Edward Island","funders":"Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Atlantic Canada Opportunities Agency; Compute Canada; University of Minnesota; U.S. Department of Energy","keywords":"Diastereomer; Cyclam; Chemistry; Molecule; Supramolecular chemistry; Crystallography; Computational chemistry; Stereochemistry; Organic chemistry; Metal","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002439641,0.0002248561,0.0003002799,0.00002125976,0.0001551511,0.00001402371,0.0005558577,0.000201601,0.001702884],"category_scores_gemma":[0.0002475171,0.0001825914,0.0001246374,0.0004697963,0.000499926,0.00006659731,0.0008104265,0.0001962197,0.000005128588],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006424115,"about_ca_system_score_gemma":0.00005682539,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003814723,"about_ca_topic_score_gemma":8.792709e-7,"domain_scores_codex":[0.9984135,0.00002850705,0.0004075931,0.0003229275,0.0005269184,0.0003005518],"domain_scores_gemma":[0.9987059,0.0003140405,0.0002121558,0.0005405997,0.0001574191,0.00006984582],"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":[0.0001292049,0.00005984324,0.00007215756,0.000330777,0.00006291972,0.000004180778,0.0002640989,0.0001525399,0.9397945,0.0585339,0.00001941978,0.0005764132],"study_design_scores_gemma":[0.0002636368,0.000009588395,0.00001334831,0.00006169827,0.00003648455,0.0000063604,0.0002354742,0.001113152,0.7513435,0.2467498,0.00002948183,0.000137435],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9821274,0.00003747032,0.003786273,0.00007058962,0.00003905572,0.00003981891,0.00006542184,0.00009396359,0.01374],"genre_scores_gemma":[0.9995162,0.00002679496,0.00003700508,0.00002645023,0.0000872229,0.00002140812,0.0001073679,0.00003392489,0.0001435739],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.188451,"threshold_uncertainty_score":0.9992097,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005429959376263265,"score_gpt":0.2116853886160757,"score_spread":0.2062554292398125,"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."}}