{"id":"W1788119238","doi":"10.1139/cjc-2015-0003","title":"Molecular dynamics screening for new kinetic inhibitors of methane hydrate","year":2015,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Engineering and Physical Sciences Research Council","keywords":"Chemistry; Hydrate; Molecular dynamics; Nucleation; Methane; Kinetic energy; Oligomer; Clathrate hydrate; Organic chemistry; Computational chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003261263,0.0004377826,0.0005932226,0.000294685,0.0002972378,0.0004776211,0.0004600142,0.000335835,0.001114023],"category_scores_gemma":[0.0006997348,0.0002616774,0.0002666189,0.0002426084,0.0002184711,0.0003384626,0.0002395934,0.0006171974,0.0001050424],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005650252,"about_ca_system_score_gemma":0.0005798048,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001813278,"about_ca_topic_score_gemma":0.002911695,"domain_scores_codex":[0.9999119,0.00002171243,0.000005528473,0.0000142685,0.00002927258,0.00001727079],"domain_scores_gemma":[0.9997086,0.0001424192,0.0000606481,0.00001578336,0.00004242541,0.00003008444],"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":[0.001298382,0.0009833369,0.00571567,0.0007622786,0.0002784824,0.0002544941,0.0001631713,0.7284471,0.2354745,0.008822316,0.000741659,0.01705856],"study_design_scores_gemma":[0.0001937094,0.00172063,0.001673742,0.00003630838,0.000152581,0.00004991316,0.00008522088,0.8597535,0.1321034,0.0004993653,0.003688629,0.00004309457],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.992902,0.0008173828,0.003643848,0.0001259499,0.00001773539,0.00004334127,0.0001630804,0.00008678946,0.002199871],"genre_scores_gemma":[0.9942419,0.0007448416,0.004280542,0.00003464872,0.000005891263,0.00006498209,0.0001985619,0.00001967196,0.0004088686],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001813278,"threshold_uncertainty_score":0.004099548,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01336378236881407,"score_gpt":0.2126405419413971,"score_spread":0.199276759572583,"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."}}