{"id":"W4226378009","doi":"10.1126/sciadv.abm8455","title":"Using transient equilibria (TREQ) to measure the thermodynamics of slowly assembling supramolecular systems","year":2022,"lang":"en","type":"article","venue":"Science Advances","topic":"Supramolecular Self-Assembly in Materials","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Supramolecular chemistry; Thermodynamics; Cyanuric acid; Measure (data warehouse); Transient (computer programming); Chemistry; Statistical physics; Chemical physics; Molecule; Computer science; Physics; Data mining","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":[0.005082622,0.0002457554,0.0003724692,0.0002411332,0.001056266,0.0003513993,0.002228528,0.00003407729,0.00008225493],"category_scores_gemma":[0.0003374442,0.0001884227,0.0001003826,0.001849232,0.0004874172,0.0007730341,0.0005399756,0.0001401641,0.00001491367],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002721782,"about_ca_system_score_gemma":0.0005048414,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001431797,"about_ca_topic_score_gemma":0.00000971968,"domain_scores_codex":[0.9952407,0.0005352367,0.0005868257,0.0007379435,0.002156534,0.000742722],"domain_scores_gemma":[0.998198,0.000150884,0.0003280771,0.0008836093,0.0002919153,0.0001474779],"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":[0.00003595879,0.00003747567,0.00005406071,0.00002568396,0.000004581053,0.000008904124,0.0006934971,0.1264277,0.8709236,0.001518969,0.000004845891,0.0002647518],"study_design_scores_gemma":[0.0002833712,0.0002564785,0.000165643,0.00007371757,0.00004489386,0.00008682859,0.00378962,0.01751853,0.9752511,0.0006149212,0.001485299,0.0004295476],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9729252,0.001146835,0.02121975,0.0001600036,0.003016561,0.0007642229,0.00004808384,0.00008287057,0.0006364561],"genre_scores_gemma":[0.9938231,0.000003998828,0.005818229,0.0001491941,0.00006158448,0.00009625842,0.000001790279,0.00003165842,0.00001418286],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1089091,"threshold_uncertainty_score":0.8124048,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03213218626880306,"score_gpt":0.3038872480652327,"score_spread":0.2717550617964297,"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."}}