{"id":"W7134864954","doi":"","title":"Screening Constitutional Isomers of C<sub>3</sub>H<sub>2</sub>O<sub>2</sub> for Thermodynamic Properties Obtained from Systematic Electron Structure Calculations","year":2015,"lang":"en","type":"article","venue":"","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Lunenfeld-Tanenbaum Research Institute","funders":"","keywords":"Electron; Work (physics); Component (thermodynamics); Basis (linear algebra)","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002412573,0.0008183936,0.001147412,0.0001729908,0.0003025013,0.000130618,0.000603098,0.0007134933,0.00002863136],"category_scores_gemma":[0.0003990333,0.0006888775,0.0005704598,0.0003625724,0.0005977436,0.0002272001,0.0001995319,0.0006243107,0.000007329297],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005145032,"about_ca_system_score_gemma":0.0005760721,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005141698,"about_ca_topic_score_gemma":0.00013315,"domain_scores_codex":[0.9959664,0.0001039622,0.001178335,0.0009550161,0.0009126416,0.0008835903],"domain_scores_gemma":[0.9972699,0.000219196,0.0006340247,0.0009040848,0.0005608046,0.0004119866],"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":[0.0002729728,0.00007524743,0.0000669905,0.002193751,0.0007300139,0.000007313441,0.0002339741,0.002838489,0.9862428,0.006676783,0.00007383854,0.0005878227],"study_design_scores_gemma":[0.001950693,0.00005623398,0.0000618706,0.001119829,0.0004544373,0.00005019045,0.0003839481,0.07012715,0.9192719,0.005710081,0.00001784515,0.000795769],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9664679,0.000736016,0.0295582,0.0001136584,0.0001874144,0.001104056,0.0009235997,0.0002273903,0.0006817246],"genre_scores_gemma":[0.9968211,0.00002990657,0.0009809643,0.0001304189,0.0002431183,0.0001621796,0.001479345,0.0001309868,0.00002196959],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06728867,"threshold_uncertainty_score":0.9995562,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01399899712697185,"score_gpt":0.2188004514815571,"score_spread":0.2048014543545853,"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."}}