{"id":"W4377240661","doi":"10.26434/chemrxiv-2023-9dmck","title":"Computational Investigations Complement Experiment for a System of Non-Covalently Bound Asphaltene Model Compounds","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Core Research for Evolutional Science and Technology; National Research Council Canada; Alliance de recherche numérique du Canada","keywords":"Asphaltene; Chemistry; Stoichiometry; Stacking; Hydrogen bond; Fouling; Density functional theory; Computational chemistry; Chemical physics; Organic chemistry; Molecule","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":[0.0005618623,0.0005274907,0.001157035,0.0004580157,0.001061645,0.0008383915,0.001274443,0.00158819,0.006870552],"category_scores_gemma":[0.001874164,0.0002977963,0.0006787688,0.0006850411,0.0009036168,0.001084179,0.0005382187,0.001132742,0.0003086816],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008337744,"about_ca_system_score_gemma":0.001118046,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01060169,"about_ca_topic_score_gemma":0.0111397,"domain_scores_codex":[0.999805,0.00004504441,0.000009259784,0.00003871878,0.0000415762,0.00006034435],"domain_scores_gemma":[0.9988175,0.0008453477,0.00005954549,0.0001123409,0.0001261019,0.00003913798],"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":[0.000384992,0.0005788842,0.004384144,0.0005426206,0.00009769118,0.0002851908,0.000145175,0.9659948,0.003242672,0.01711884,0.002169601,0.005055449],"study_design_scores_gemma":[0.00007862793,0.000121042,0.0005977042,0.00001389082,0.00001806188,0.00001574935,0.00008405528,0.9956591,0.0008689897,0.001856419,0.0006753398,0.00001107268],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9766055,0.0003474912,0.005713932,0.000677449,0.0000676929,0.0001021436,0.001723554,0.0001035492,0.01465858],"genre_scores_gemma":[0.9876101,0.0002556747,0.009372263,0.0002040081,0.00002801654,0.0002471502,0.001051089,0.00003349436,0.001198234],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01060169,"threshold_uncertainty_score":0.02298427,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07135195945056812,"score_gpt":0.3217586610331544,"score_spread":0.2504067015825863,"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."}}