{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":105,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":105,"direct_label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline (scores rank; they never assert a category)","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12","author_layer_release":"2026-06-26"},"query_hash":"0eb0f472a0f0","filters":{"venue":"Journal of Molecular Modeling"}},"results":[{"id":"W1974454117","doi":"10.1007/s00894-004-0194-9","title":"Molecular modeling of the von Willebrand factor A2 Domain and the effects of associated type 2A von Willebrand disease mutations","year":2004,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Platelet Disorders and Treatments","field":"Medicine","cited_by":76,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University; Queen's University","funders":"Canadian Institutes of Health Research; Canada Research Chairs; Canadian Blood Services","keywords":"Von Willebrand factor; Von Willebrand disease; ADAMTS13; Homology modeling; Chemistry; Genetics; Biology; Platelet; Biochemistry; Enzyme; Immunology","authors":[{"name":"Jeffrey J. Sutherland","is_ca":true},{"name":"Lee A. O’Brien","is_ca":true},{"name":"David Lillicrap","is_ca":true},{"name":"Donald F. Weaver","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006624044022042155,"gpt":0.2346555106848825,"spread":0.2280314666628404,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001708744,0.0006318628,0.0003292795,0.0003037922,0.000710035,0.0006002005,0.0006281216,0.0007990024,0.003683509],"category_scores_gemma":[0.0003657375,0.0002398314,0.0003901208,0.0002788428,0.0002502531,0.0003156821,0.0001777912,0.000613037,0.0002336278],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007639093,"about_ca_system_score_gemma":0.0008204412,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.010811,"about_ca_topic_score_gemma":0.006276388,"domain_scores_codex":[0.9998851,0.00003285217,0.000004288785,0.00001070286,0.0000372499,0.00002971031],"domain_scores_gemma":[0.9998691,0.00005222654,0.00002466635,0.000006869564,0.00002385252,0.00002322382],"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":[0.001077757,0.0003380447,0.003100657,0.0001632924,0.0001154382,0.001744402,0.0002336461,0.8884546,0.08361804,0.01438464,0.002224305,0.004545175],"study_design_scores_gemma":[0.0001686112,0.0001904036,0.001498129,0.000009910757,0.00005277927,0.0001787426,0.0000887362,0.9826626,0.01140523,0.00181325,0.001910362,0.00002132245],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.978186,0.0004649853,0.009389281,0.0007555292,0.00006791648,0.00003713458,0.0008211866,0.0003156993,0.009962229],"genre_scores_gemma":[0.9933349,0.0002522091,0.004831291,0.00005005238,0.00001052145,0.00001908736,0.0004097129,0.00005318327,0.001038938],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.010811,"threshold_uncertainty_score":0.02149618,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2009319302","doi":"10.1007/pl00010736","title":"Nucleus-Independent Chemical Shifts from Semiempirical Calculations","year":2000,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":73,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung","keywords":"MNDO; Chemical shift; Antiaromaticity; Computational chemistry; Pericyclic reaction; Chemistry; Ab initio; Molecule; Annulene; Density functional theory; Ab initio quantum chemistry methods; Molecular physics; Chemical physics; Aromaticity; Physical chemistry; Organic chemistry","authors":[{"name":"Serguei Patchkovskii","is_ca":true},{"name":"Walter Thiel","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01493315706634828,"gpt":0.2677557886266277,"spread":0.2528226315602794,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001242875,0.001753984,0.001849488,0.001619167,0.001854391,0.0009253134,0.00388924,0.001799213,0.01306236],"category_scores_gemma":[0.002930167,0.0009770892,0.0007186873,0.002169752,0.0008941636,0.001510809,0.0008019346,0.002395965,0.002738308],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001812935,"about_ca_system_score_gemma":0.002446102,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006095817,"about_ca_topic_score_gemma":0.009097177,"domain_scores_codex":[0.9992206,0.0002132083,0.000027469,0.00006326628,0.0003665419,0.0001089138],"domain_scores_gemma":[0.9982454,0.0005903973,0.0001083708,0.0003761393,0.0005990076,0.00008072049],"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":[0.0005941814,0.0004039998,0.0007016216,0.001197122,0.000143915,0.0004200979,0.0003728455,0.8568172,0.01992803,0.07451708,0.01262797,0.03227594],"study_design_scores_gemma":[0.0002948629,0.000141891,0.0004851717,0.0001190998,0.0000780168,0.00005868666,0.0001181327,0.9567258,0.0157461,0.0220711,0.004091545,0.00006963806],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.4943337,0.002011453,0.3363972,0.001135305,0.0007425243,0.001062274,0.009435327,0.004041924,0.1508404],"genre_scores_gemma":[0.9089043,0.001028215,0.07709662,0.0005312804,0.0001417246,0.0009747776,0.002755648,0.001225883,0.007341469],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01306236,"threshold_uncertainty_score":0.04369795,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2312282884","doi":"10.1007/s00894-016-2961-9","title":"A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols","year":2016,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":58,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Chemistry; Antioxidant; Kaempferol; Quercetin; Flavonols; Density functional theory; Dissociation (chemistry); Hydrogen bond; Molecule; Computational chemistry; Stereochemistry; Organic chemistry","authors":[{"name":"Gabriel L. C. de Souza","is_ca":false},{"name":"Leonardo M. F. de Oliveira","is_ca":false},{"name":"Rafael G. Vicari","is_ca":false},{"name":"Alex Brown","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03346824307504774,"gpt":0.2214763719947649,"spread":0.1880081289197171,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001276119,0.0004169422,0.0004875754,0.0002853,0.0005198992,0.0003260364,0.0007730876,0.0006061173,0.009031987],"category_scores_gemma":[0.0002255961,0.0001443625,0.0003570675,0.0002618706,0.000285693,0.0003927248,0.0002637677,0.0005127171,0.0003607702],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003285006,"about_ca_system_score_gemma":0.000389315,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003168692,"about_ca_topic_score_gemma":0.005897677,"domain_scores_codex":[0.9999539,0.000006389455,0.000001040328,0.000006139442,0.00001207926,0.00002048861],"domain_scores_gemma":[0.999913,0.00003110391,0.00000850216,0.00001279492,0.00002158217,0.00001305132],"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":[0.001477132,0.001380023,0.007905325,0.001866405,0.0003158462,0.002407518,0.000408779,0.6132116,0.2134327,0.103986,0.008719571,0.04488909],"study_design_scores_gemma":[0.0002084216,0.0009568602,0.003819983,0.00005798641,0.0001237144,0.000151261,0.0003946932,0.9609138,0.02100474,0.008318599,0.004004567,0.00004530117],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9780215,0.0007631812,0.00493762,0.0003423276,0.00007143902,0.00003476271,0.0004084444,0.00006751568,0.01535321],"genre_scores_gemma":[0.996249,0.0003860784,0.001649209,0.00009202134,0.00001351961,0.00003104117,0.0002075052,0.00001575433,0.001355745],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009031987,"threshold_uncertainty_score":0.03021497,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2012960809","doi":"10.1007/s00894-012-1637-3","title":"In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity","year":2012,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":52,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Fukui function; Molecular orbital; Chemistry; Electrophile; Reactivity (psychology); Atomic orbital; Computational chemistry; HOMO/LUMO; Function (biology); Non-bonding orbital; Molecule; Physics; Quantum mechanics; Organic chemistry","authors":[{"name":"Eleonora Echegaray","is_ca":true},{"name":"Carlos Cárdenas","is_ca":true},{"name":"Sandra Rabi","is_ca":true},{"name":"Nataly Rabi","is_ca":true},{"name":"Sungmin Lee","is_ca":true},{"name":"Farnaz Heidar‐Zadeh","is_ca":true},{"name":"Alejandro Toro‐Labbé","is_ca":false},{"name":"James S. M. Anderson","is_ca":true},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01940389893099579,"gpt":0.2550830268377552,"spread":0.2356791279067594,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005797289,0.0005930377,0.000976944,0.0006530546,0.001609618,0.001446828,0.001078319,0.002449744,0.005949605],"category_scores_gemma":[0.00186169,0.0002981145,0.0003698152,0.0009698522,0.001365002,0.001083624,0.0009793754,0.001041744,0.000825724],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003231357,"about_ca_system_score_gemma":0.000333187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006418949,"about_ca_topic_score_gemma":0.001028375,"domain_scores_codex":[0.9996676,0.00008334512,0.0000160808,0.00003832656,0.0001010489,0.00009357687],"domain_scores_gemma":[0.9994941,0.0001652646,0.00006387683,0.0001539217,0.00006341305,0.00005945186],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.001274719,0.0004733731,0.008314484,0.001196628,0.0001300824,0.006538326,0.001473273,0.113067,0.172532,0.6252651,0.01968327,0.05005173],"study_design_scores_gemma":[0.0001949522,0.0004972739,0.003508959,0.0001236872,0.00009611159,0.00332799,0.001087779,0.4460293,0.07376778,0.44482,0.02637977,0.0001663733],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8552126,0.0009756298,0.05284915,0.002118708,0.0002418783,0.00006939168,0.0003463509,0.0005968201,0.08758958],"genre_scores_gemma":[0.9866412,0.000248166,0.008834217,0.00011016,0.00001523875,0.00003923075,0.0001192778,0.0001112595,0.003881238],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005949605,"threshold_uncertainty_score":0.01990342,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1969847594","doi":"10.1007/s00894-008-0296-x","title":"Probing the interactions of the solvated electron with DNA by molecular dynamics simulations: bromodeoxyuridine substituted DNA","year":2008,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":50,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"Cancer Research Society","keywords":"DNA; Molecular dynamics; Dynamics (music); Bromodeoxyuridine; Electron; Chemical physics; Biophysics; Solvated electron; Chemistry; Computational chemistry; Biology; Physics; Biochemistry; Radiolysis; Quantum mechanics","authors":[{"name":"Tsvetan G. Gantchev","is_ca":true},{"name":"Darel J. Hunting","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007092398768982612,"gpt":0.2194876924377173,"spread":0.2123952936687347,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004325948,0.000607367,0.0008317216,0.0003566786,0.0009350828,0.0007330117,0.001189537,0.00143488,0.002943006],"category_scores_gemma":[0.001237197,0.0005214183,0.0005122815,0.0004188061,0.0009927838,0.0009182605,0.000549788,0.001360189,0.0001720803],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001431866,"about_ca_system_score_gemma":0.001399916,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01166855,"about_ca_topic_score_gemma":0.007478818,"domain_scores_codex":[0.9998435,0.00003881395,0.000004371507,0.00001913851,0.00003707003,0.0000570099],"domain_scores_gemma":[0.9994481,0.000293201,0.00004049542,0.00003724101,0.00007814352,0.0001027962],"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":[0.00050133,0.0003137121,0.00330138,0.00009252082,0.00008524922,0.0004770752,0.0002795212,0.9650667,0.0210115,0.005528398,0.0005786472,0.002763956],"study_design_scores_gemma":[0.00009167954,0.0001030966,0.0004899609,0.000006063616,0.00001274175,0.00001567706,0.00005795057,0.9947699,0.003670966,0.0005514944,0.000217734,0.00001277577],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9925689,0.0000947712,0.0041926,0.0002655877,0.00003215823,0.00002033648,0.00009096153,0.00005247472,0.00268212],"genre_scores_gemma":[0.9962817,0.00009147974,0.002515377,0.00007093968,0.000009981421,0.00003727251,0.0001265698,0.00004009854,0.0008266281],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01166855,"threshold_uncertainty_score":0.02320123,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2791167489","doi":"10.1007/s00894-018-3632-9","title":"Probing the antioxidant potential of phloretin and phlorizin through a computational investigation","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Phloretin; Phlorizin; Chemistry; Antioxidant; Density functional theory; Moiety; Organic chemistry; Computational chemistry; Stereochemistry; Glucose transporter","authors":[{"name":"Rodrigo A. Mendes","is_ca":false},{"name":"Bruno L. S. e Silva","is_ca":false},{"name":"Renata Takeara","is_ca":false},{"name":"Renato G. Freitas","is_ca":false},{"name":"Alex Brown","is_ca":true},{"name":"Gabriel L. C. de Souza","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01727148360905244,"gpt":0.2414780641652428,"spread":0.2242065805561904,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003380163,0.0007509921,0.001161174,0.0005377762,0.0008012109,0.001009812,0.00144476,0.001423498,0.003866242],"category_scores_gemma":[0.0009851839,0.0004131164,0.000757633,0.0006404903,0.0005211052,0.0006510963,0.0004702059,0.001111628,0.0001853351],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009848084,"about_ca_system_score_gemma":0.001549183,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01550196,"about_ca_topic_score_gemma":0.01232752,"domain_scores_codex":[0.9999133,0.00002009071,0.000002848281,0.00001278808,0.00002609352,0.00002480994],"domain_scores_gemma":[0.9994106,0.0004235335,0.00003645878,0.00002821947,0.00007233262,0.00002880474],"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":[0.000364668,0.0004146685,0.002087384,0.0003325206,0.000117761,0.0003040447,0.0001023701,0.9714481,0.00470101,0.01284739,0.001271201,0.0060089],"study_design_scores_gemma":[0.0001008478,0.0001287865,0.0003143974,0.00001352502,0.00005077708,0.0000224926,0.00007085267,0.9959408,0.001130539,0.001575802,0.000642313,0.000008875291],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9648589,0.001019151,0.01085781,0.001184489,0.00007887665,0.00006856793,0.0008860381,0.0001892607,0.02085687],"genre_scores_gemma":[0.9898616,0.0006684397,0.007254437,0.0001750704,0.00002253363,0.00009304316,0.0003937282,0.0000313438,0.001499837],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01550196,"threshold_uncertainty_score":0.03082347,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2801440403","doi":"10.1007/s00894-018-3663-2","title":"A computational investigation on the antioxidant potential of myricetin 3,4′-di-O-α-L-rhamnopyranoside","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Army Research Office; Natural Sciences and Engineering Research Council of Canada; Infrastruktura PL-Grid; Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Myricetin; Chemistry; Density functional theory; Computational chemistry; Bond-dissociation energy; Antioxidant; Ionization energy; Molecule; Organic chemistry; Ionization; Quercetin; Ion; Kaempferol","authors":[{"name":"Rodrigo A. Mendes","is_ca":false},{"name":"Shawan K. C. Almeida","is_ca":false},{"name":"Iuri N. Soares","is_ca":false},{"name":"Cristina A. Barboza","is_ca":false},{"name":"Renato G. Freitas","is_ca":false},{"name":"Alex Brown","is_ca":true},{"name":"Gabriel L. C. de Souza","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02121744138428348,"gpt":0.2366045503041423,"spread":0.2153871089198588,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000269239,0.0006134675,0.001116764,0.0005491687,0.0007559449,0.0007272416,0.001134961,0.001017789,0.005677518],"category_scores_gemma":[0.0008619587,0.0003527649,0.0007981696,0.0005790642,0.0003590009,0.0004600734,0.0003508774,0.0007285373,0.0002544265],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006166291,"about_ca_system_score_gemma":0.001247062,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0179573,"about_ca_topic_score_gemma":0.0163908,"domain_scores_codex":[0.9999303,0.00001936963,0.000002698943,0.00001109654,0.00001298312,0.00002353049],"domain_scores_gemma":[0.9996036,0.0002666804,0.00002661883,0.00002120426,0.00005667566,0.00002529725],"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":[0.0003657721,0.0003053716,0.002279597,0.0003419966,0.0001446821,0.0003228167,0.00005361138,0.9813194,0.002730301,0.004894606,0.001166347,0.00607549],"study_design_scores_gemma":[0.0001030492,0.0001824376,0.0005537576,0.00002226313,0.00008934309,0.00002407145,0.00006575827,0.9965547,0.0007831585,0.0009321362,0.0006813869,0.000007907864],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9741799,0.0009404048,0.006335135,0.0006634822,0.00008570966,0.0000530187,0.001206297,0.0001886617,0.01634739],"genre_scores_gemma":[0.9925753,0.0004751431,0.004633934,0.0001586666,0.00002435955,0.00006807876,0.0006217677,0.00003617318,0.001406531],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0179573,"threshold_uncertainty_score":0.03570557,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4301401175","doi":"10.1007/s00894-022-05323-4","title":"Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt","year":2022,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Solid-state spectroscopy and crystallography","field":"Materials Science","cited_by":46,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Natural Resources Canada","funders":"Natural Resources Canada; Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão; Compute Canada; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Government of Canada","keywords":"Rietveld refinement; Crystal structure; Crystallography; Powder diffraction; Intermolecular force; Lattice energy; Density functional theory; Crystal (programming language); Chemistry; Crystal growth; Materials science; Molecule; Computational chemistry; Computer science; Organic chemistry","authors":[{"name":"João G. de Oliveira Neto","is_ca":false},{"name":"Jailton Romão Viana","is_ca":false},{"name":"Jardel B. O. Lopes","is_ca":false},{"name":"Antonio D. S. G. Lima","is_ca":false},{"name":"Marcus Lima Sousa","is_ca":false},{"name":"Mateus R. Lage","is_ca":false},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"Rossano Lang","is_ca":false},{"name":"Adenílson O. dos Santos","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01704334984707756,"gpt":0.2793668601331838,"spread":0.2623235102861062,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001998554,0.0002130264,0.0004834931,0.0002169239,0.0003393393,0.0005700461,0.0006485207,0.0003699869,0.001275271],"category_scores_gemma":[0.0002993131,0.0002071158,0.0002151955,0.0003535168,0.000225524,0.0002777912,0.0004035418,0.0003401906,0.0001479005],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000415291,"about_ca_system_score_gemma":0.0005521149,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003891487,"about_ca_topic_score_gemma":0.005783615,"domain_scores_codex":[0.9999249,0.000009210714,0.00000663295,0.00001721835,0.00003030053,0.00001168373],"domain_scores_gemma":[0.9998959,0.0000329128,0.00001992299,0.000007443172,0.0000285228,0.0000153642],"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":[0.00151476,0.0007066891,0.03014742,0.00307059,0.0002292919,0.002997756,0.0007941718,0.3746019,0.531417,0.01234498,0.006607667,0.03556782],"study_design_scores_gemma":[0.0004390352,0.001449945,0.008293124,0.0000536443,0.00009803805,0.0003324497,0.0007451887,0.8006077,0.1751155,0.001088999,0.01172393,0.00005235637],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977222,0.0002006276,0.0007266253,0.00006227659,0.000009387549,0.00001546658,0.0003453899,0.00002382647,0.0008941978],"genre_scores_gemma":[0.9821752,0.0003873952,0.01477456,0.00002405975,0.000007117661,0.00007618725,0.001193788,0.00002822994,0.001333441],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003891487,"threshold_uncertainty_score":0.007737696,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2921285907","doi":"10.1007/s00894-019-3959-x","title":"Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study","year":2019,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":44,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Myricetin; Chemistry; Bond-dissociation energy; Density functional theory; Dissociation (chemistry); Ionization energy; Proton affinity; Computational chemistry; Basis set; Enthalpy; Molecule; Antioxidant; Physical chemistry; Ionization; Organic chemistry; Thermodynamics; Ion; Flavonoid; Kaempferol; Physics; Protonation","authors":[{"name":"Rodrigo A. Mendes","is_ca":false},{"name":"Shawan K. C. Almeida","is_ca":false},{"name":"Iuri N. Soares","is_ca":false},{"name":"Cristina A. Barboza","is_ca":false},{"name":"Renato G. Freitas","is_ca":false},{"name":"Alex Brown","is_ca":true},{"name":"Gabriel L. C. de Souza","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01845984661159294,"gpt":0.26659933802246,"spread":0.2481394914108671,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003105172,0.0007238176,0.001128369,0.0005814761,0.0006479797,0.0007118427,0.0009912499,0.001059537,0.003765285],"category_scores_gemma":[0.0007482946,0.0003904728,0.001034276,0.0006255943,0.0003396762,0.0005375514,0.0003029644,0.0007677667,0.0001986765],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005755419,"about_ca_system_score_gemma":0.0009995264,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01046577,"about_ca_topic_score_gemma":0.00905085,"domain_scores_codex":[0.9999403,0.0000156771,0.000002860229,0.00001000796,0.00001523041,0.0000159556],"domain_scores_gemma":[0.999508,0.0003266591,0.0000419462,0.00002472425,0.00007666797,0.00002207342],"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":[0.0003621919,0.0004687011,0.002131554,0.0004497199,0.0001703908,0.0002948264,0.00006104695,0.9784944,0.004709169,0.005262584,0.0009033843,0.006692029],"study_design_scores_gemma":[0.000108195,0.0002447221,0.0005385223,0.00001896859,0.000104618,0.00002626535,0.00005713037,0.9956335,0.001773883,0.0007966936,0.00068687,0.00001052609],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9779947,0.0009688519,0.006960938,0.0004080941,0.0000642859,0.00006187052,0.00091346,0.0001673779,0.0124604],"genre_scores_gemma":[0.9894212,0.0006789392,0.007591279,0.0001040342,0.00001984981,0.00009030165,0.0005421991,0.00003093324,0.001521312],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01046577,"threshold_uncertainty_score":0.02080971,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2888381045","doi":"10.1007/s00894-018-3793-6","title":"Characterizing the sensitivity of bonds to the curvature of carbon nanotubes","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Carbon Nanotubes in Composites","field":"Materials Science","cited_by":40,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Compute Canada","keywords":"Antibonding molecular orbital; Bond order; Carbon nanotube; Natural bond orbital; Bond energy; Covalent bond; Nanotube; Density functional theory; Materials science; Chemical physics; Three-center two-electron bond; Computational chemistry; Orbital hybridisation; Hydrogen bond; Single bond; Curvature; Atomic orbital; Chemistry; Molecular orbital; Nanotechnology; Bond length; Crystallography; Molecular orbital theory; Electron; Group (periodic table); Geometry; Organic chemistry; Molecule; Physics; Quantum mechanics; Crystal structure","authors":[{"name":"Jyotirmoy Deb","is_ca":false},{"name":"Debolina Paul","is_ca":false},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01452414832866365,"gpt":0.2546835592558987,"spread":0.240159410927235,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002823545,0.0002573195,0.0001521469,0.0002978133,0.0001872482,0.000352949,0.0002370856,0.0005382393,0.00103705],"category_scores_gemma":[0.001513108,0.0002289799,0.00014901,0.0002369382,0.0002745748,0.000360655,0.0002186409,0.0004336728,0.0001389063],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002132683,"about_ca_system_score_gemma":0.0001072887,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007779055,"about_ca_topic_score_gemma":0.001010993,"domain_scores_codex":[0.9998308,0.00002461704,0.000005873159,0.0000393053,0.0000656549,0.00003370966],"domain_scores_gemma":[0.9993443,0.00036808,0.0001212334,0.00006695299,0.0000669855,0.00003238386],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002628794,0.00009276925,0.006642613,0.00005762042,0.00003893283,0.0000775159,0.00007510791,0.02252329,0.9649754,0.0005329238,0.0001197322,0.004601271],"study_design_scores_gemma":[0.00001048731,0.0003478517,0.01629425,0.000005162178,0.0000314954,0.00008787338,0.00007221948,0.1256503,0.8566371,0.0003711694,0.0004615779,0.0000305142],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985961,0.00006201955,0.0007636006,0.00001666061,0.000004279765,0.000004926125,0.00005026708,0.0000170169,0.0004850863],"genre_scores_gemma":[0.9995535,0.00004814459,0.0001914447,0.000005825143,0.000001570929,0.000002687465,0.000037514,0.000006633776,0.0001526287],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00103705,"threshold_uncertainty_score":0.003469288,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2889559854","doi":"10.1007/s00894-018-3823-4","title":"Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":39,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Universidad Autónoma Metropolitana; Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; Canada Research Chairs; Compute Canada","keywords":"Reactivity (psychology); Molecule; Benzene; Atom (system on chip); Computational chemistry; Electrophile; Density functional theory; Statistical physics; Chemistry; Chemical physics; Physics; Biological system; Computer science; Organic chemistry; Biology","authors":[{"name":"Marco Franco‐Pérez","is_ca":false},{"name":"Carlos A. Polanco-Ramírez","is_ca":false},{"name":"José L. Gázquez","is_ca":false},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02371759781001445,"gpt":0.295685479519752,"spread":0.2719678817097375,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002240186,0.0006985235,0.001275102,0.001306113,0.0007159438,0.002520711,0.001701686,0.001987946,0.004308641],"category_scores_gemma":[0.01174716,0.0004212501,0.0009419525,0.0009205425,0.005596908,0.006288957,0.002640574,0.003427149,0.0002069183],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000724196,"about_ca_system_score_gemma":0.0005024428,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006140615,"about_ca_topic_score_gemma":0.0005210593,"domain_scores_codex":[0.9989801,0.0003325382,0.00003607619,0.0001825918,0.0002882493,0.0001804518],"domain_scores_gemma":[0.990274,0.006231161,0.001082735,0.001269106,0.0004082517,0.0007347923],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001096675,0.00009828158,0.001030099,0.000127154,0.00003494849,0.0003723052,0.0001967437,0.02704637,0.001401954,0.9546587,0.001312945,0.01361081],"study_design_scores_gemma":[0.00003222191,0.00006755224,0.001210213,0.00002292541,0.00001718758,0.0002212649,0.000105257,0.1694684,0.0004699517,0.8275309,0.0008253587,0.00002881118],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6027948,0.004184853,0.3164007,0.005802532,0.0004310424,0.00009487434,0.0003728368,0.0002210558,0.06969728],"genre_scores_gemma":[0.9845912,0.0005177233,0.00767319,0.0002052845,0.000361405,0.0000388961,0.00008120897,0.0000565126,0.006474507],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004308641,"threshold_uncertainty_score":0.01441383,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2006114447","doi":"10.1007/s00894-015-2603-7","title":"Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field","year":2015,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Subcritical and Supercritical Water Processes","field":"Engineering","cited_by":34,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Carleton University","funders":"","keywords":"Supercritical fluid; Molecular dynamics; Degradation (telecommunications); Force field (fiction); Mechanism (biology); Chemistry; Chemical physics; Supercritical water oxidation; ReaxFF; Materials science; Chemical engineering; Computational chemistry; Organic chemistry; Computer science; Physics; Engineering","authors":[{"name":"Jinli Zhang","is_ca":false},{"name":"Jintao Gu","is_ca":true},{"name":"You Han","is_ca":false},{"name":"Wei Li","is_ca":false},{"name":"Zhongxue Gan","is_ca":false},{"name":"Junjie Gu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02836546043845298,"gpt":0.265398669276995,"spread":0.237033208838542,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001290811,0.0002823922,0.0002638587,0.0002665569,0.0003775709,0.0002588271,0.0003485444,0.0004542739,0.001605898],"category_scores_gemma":[0.0002271824,0.0001867888,0.0004178179,0.0001572706,0.0002580748,0.0003818823,0.0001714777,0.0003500585,0.00008893706],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005930249,"about_ca_system_score_gemma":0.0005711938,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01138125,"about_ca_topic_score_gemma":0.007019599,"domain_scores_codex":[0.9999566,0.00000391746,0.000001642621,0.000007367933,0.0000145763,0.00001591458],"domain_scores_gemma":[0.9999304,0.00002898156,0.00001078678,0.000004579426,0.00001606357,0.000009185695],"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":[0.0004299668,0.000322553,0.007686553,0.0002287866,0.00009622574,0.0007401736,0.0002793976,0.7374747,0.2348705,0.007945998,0.0006337398,0.00929135],"study_design_scores_gemma":[0.00001995797,0.00007004695,0.001944534,0.000003885655,0.00001451106,0.00002000264,0.00004380071,0.9772847,0.01997729,0.0003245119,0.0002839467,0.00001288446],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9955318,0.0001112261,0.002340941,0.00006884951,0.00001262879,0.00001350697,0.00007711352,0.00002890577,0.00181509],"genre_scores_gemma":[0.998584,0.000080458,0.0006566318,0.000008984101,0.000001087565,0.000008504077,0.00004324979,0.000006977667,0.0006101552],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01138125,"threshold_uncertainty_score":0.02263004,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1966761657","doi":"10.1007/pl00010728","title":"μ-H-Bridged Bicyclo[3.3.3]undecyl Cations. Theoretical Calculations of Physical and Chemical Properties","year":2000,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":33,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Carbocation; Chemistry; Alkene; Chemical shift; Bicyclic molecule; Computational chemistry; Exothermic reaction; Ab initio; Base (topology); Physical organic chemistry; Density functional theory; Conjugate; Physical chemistry; Stereochemistry; Organic chemistry; Catalysis","authors":[{"name":"Christoph Taeschler","is_ca":true},{"name":"Ted S. Sorensen","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01291267497896021,"gpt":0.2391837674443237,"spread":0.2262710924653635,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001199296,0.0002000539,0.0003757211,0.0001567152,0.0003233159,0.0005701361,0.0008926534,0.0003961411,0.008798242],"category_scores_gemma":[0.0002719355,0.0001562688,0.00007944882,0.000197513,0.0001987925,0.0004057594,0.0002999679,0.0005720006,0.0006494116],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003761752,"about_ca_system_score_gemma":0.0003900271,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002143253,"about_ca_topic_score_gemma":0.004065111,"domain_scores_codex":[0.9999557,0.000006003899,0.000001756937,0.000007696356,0.00001248248,0.0000163748],"domain_scores_gemma":[0.9999378,0.00002710754,0.000008576372,0.000008713143,0.000009474494,0.000008406161],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.003617809,0.001102618,0.005053791,0.002671089,0.0001461883,0.001990522,0.0004597834,0.3023932,0.3685632,0.1871238,0.0162719,0.1106062],"study_design_scores_gemma":[0.001080355,0.001682942,0.003053385,0.0001348211,0.0001221112,0.0004298997,0.0006330858,0.6095558,0.3259043,0.01766519,0.03962672,0.0001113115],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9691629,0.0009987669,0.00793098,0.000313137,0.0002256123,0.00005068177,0.0003803884,0.0001996191,0.0207379],"genre_scores_gemma":[0.988981,0.0005756399,0.002376968,0.0001208966,0.00001351553,0.00003189911,0.0002802466,0.00002918469,0.007590644],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008798242,"threshold_uncertainty_score":0.02943307,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4285799082","doi":"10.1007/s00894-022-05168-x","title":"Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal","year":2022,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":28,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Natural Resources Canada","funders":"Office of Energy Research and Development; Natural Resources Canada; Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Government of Canada","keywords":"Thermogravimetric analysis; Orthorhombic crystal system; Crystal (programming language); Materials science; Ionic bonding; Rietveld refinement; Crystal engineering; Crystal structure; Powder diffraction; Crystallography; Chemistry; Physical chemistry; Organic chemistry; Supramolecular chemistry","authors":[{"name":"Ian Felipe de Sousa Reis","is_ca":false},{"name":"Jailton Romão Viana","is_ca":false},{"name":"João G. de Oliveira Neto","is_ca":false},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"José Walkimar de M. Carneiro","is_ca":false},{"name":"Mateus R. Lage","is_ca":false},{"name":"Adenílson O. dos Santos","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02035397339376185,"gpt":0.2545588056855251,"spread":0.2342048322917633,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002135674,0.0001677192,0.0002129619,0.0001785186,0.0002209792,0.000222399,0.0003414177,0.0002627308,0.00181666],"category_scores_gemma":[0.0001892571,0.00009737449,0.0002080588,0.0003117212,0.0001214709,0.0001848448,0.0001165096,0.0003646319,0.000187687],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003244489,"about_ca_system_score_gemma":0.0003283954,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002594101,"about_ca_topic_score_gemma":0.003199404,"domain_scores_codex":[0.9999192,0.000005787443,0.000002850257,0.00001522765,0.00004440403,0.00001249435],"domain_scores_gemma":[0.99992,0.0000236686,0.00001956838,0.00000627391,0.00002630688,0.000004116894],"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":[0.0004184661,0.0001830634,0.003965916,0.001451955,0.00004246427,0.000589497,0.0001367232,0.0584176,0.8946114,0.005333782,0.00372371,0.03112547],"study_design_scores_gemma":[0.00005573943,0.0004227098,0.005096989,0.0000270286,0.00002666075,0.0001976939,0.0001115646,0.1585531,0.8227565,0.0005415896,0.01217218,0.00003834658],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9842811,0.0009932847,0.008190718,0.0002259445,0.00002914249,0.00004015452,0.003064747,0.0001098322,0.003065169],"genre_scores_gemma":[0.9805757,0.000591458,0.01518883,0.00001994502,0.000006623326,0.00005376063,0.002276858,0.00003227461,0.001254667],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002594101,"threshold_uncertainty_score":0.006077349,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2021918097","doi":"10.1007/s00894-014-2162-3","title":"In pursuit of negative Fukui functions: molecules with very small band gaps","year":2014,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":27,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Fukui function; Molecule; Atom (system on chip); Computational chemistry; Chemistry; Physics; Quantum mechanics; Computer science; Biochemistry","authors":[{"name":"Eleonora Echegaray","is_ca":true},{"name":"Sandra Rabi","is_ca":true},{"name":"Carlos Cárdenas","is_ca":true},{"name":"Farnaz Heidar‐Zadeh","is_ca":true},{"name":"Nataly Rabi","is_ca":true},{"name":"Sungmin Lee","is_ca":true},{"name":"James S. M. Anderson","is_ca":true},{"name":"Alejandro Toro‐Labbé","is_ca":false},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01842768667506521,"gpt":0.2578039153672568,"spread":0.2393762286921916,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007985998,0.0006090794,0.0009846869,0.0006974768,0.0007392056,0.001407621,0.0009279576,0.001836539,0.003918008],"category_scores_gemma":[0.002627355,0.0002887958,0.0003495346,0.0004387409,0.001785094,0.001973875,0.001503868,0.001263506,0.0005302297],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002394244,"about_ca_system_score_gemma":0.0002611228,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001708329,"about_ca_topic_score_gemma":0.0001614693,"domain_scores_codex":[0.999782,0.0000836836,0.000007479709,0.00002559047,0.00005906588,0.00004205882],"domain_scores_gemma":[0.9992831,0.0004247834,0.00006100443,0.0001168154,0.00004200945,0.00007224343],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003513331,0.0001000752,0.0005381015,0.0004222886,0.00004390355,0.0003400909,0.0002314791,0.0464034,0.02383827,0.8922667,0.003466025,0.03199832],"study_design_scores_gemma":[0.0001367662,0.0002776044,0.000373774,0.00008789496,0.00004249739,0.0002843921,0.0001624842,0.2783773,0.01053521,0.7014847,0.008186073,0.00005130692],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5036474,0.005748356,0.3906093,0.007154091,0.0009628678,0.0001218095,0.0001648733,0.001117904,0.0904734],"genre_scores_gemma":[0.9626827,0.001064469,0.02862461,0.0006344876,0.0001139332,0.0001195911,0.00005516118,0.0001182993,0.006586754],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003918008,"threshold_uncertainty_score":0.01310706,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3092670396","doi":"10.1007/s00894-020-04484-4","title":"Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters","year":2020,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":26,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Fundação de Amparo à Pesquisa e Inovação do Espírito Santo; Fundação de Amparo à Pesquisa do Estado de Minas Gerais; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","keywords":"Benchmark (surveying); Nanoclusters; Parametrization (atmospheric modeling); Yield (engineering); Computer science; Global optimization; Reliability (semiconductor); Set (abstract data type); Mathematical optimization; Algorithm; Mathematics; Nanotechnology; Materials science; Physics; Quantum mechanics","authors":[{"name":"Breno R. L. Galvão","is_ca":false},{"name":"Luı́s P. Viegas","is_ca":false},{"name":"Dennis R. Salahub","is_ca":true},{"name":"Maicon Pierre Lourenço","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02132396093038544,"gpt":0.331977512258521,"spread":0.3106535513281355,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003037721,0.0009534695,0.001502911,0.0008883025,0.0009312055,0.0009966376,0.001478623,0.00144386,0.003051425],"category_scores_gemma":[0.007026412,0.0004719565,0.0006275378,0.0009889402,0.00066535,0.0009169045,0.0008312581,0.001465677,0.0007178622],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000973784,"about_ca_system_score_gemma":0.001524992,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007132084,"about_ca_topic_score_gemma":0.006459272,"domain_scores_codex":[0.9989593,0.0006086337,0.00004984752,0.00006659238,0.0002583473,0.00005731159],"domain_scores_gemma":[0.994036,0.003863068,0.0001827137,0.0008601682,0.0009468675,0.000111182],"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":[0.0005384372,0.0002000488,0.001693109,0.0003377445,0.00009865654,0.00005534722,0.00009820335,0.9513713,0.002821111,0.008491419,0.002885863,0.03140874],"study_design_scores_gemma":[0.00003206473,0.00003733327,0.0002562759,0.00001352678,0.00000580761,0.000007518559,0.00001300357,0.9973369,0.00099685,0.001097665,0.0001958296,0.000007219696],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.7923633,0.004179313,0.1697797,0.001764494,0.0002751697,0.0001706356,0.002040569,0.003321572,0.02610528],"genre_scores_gemma":[0.9540279,0.000450443,0.0421199,0.0001570176,0.00004256864,0.0001887626,0.0009965169,0.0007047962,0.001312235],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.007132084,"threshold_uncertainty_score":0.01606518,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2089673472","doi":"10.1007/s00894-006-0097-z","title":"Reverse-docking study of the TADDOL-catalyzed asymmetric hetero-Diels–Alder reaction","year":2006,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Asymmetric Synthesis and Catalysis","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"New Brunswick Innovation Foundation","keywords":"Docking (animal); Catalysis; Chemistry; Enantiomer; Computational chemistry; Transition state; Combinatorial chemistry; Stereochemistry; Organic chemistry","authors":[{"name":"D. Joseph Harriman","is_ca":true},{"name":"Ghislain Deslongchamps","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01352940667346831,"gpt":0.2264536951771721,"spread":0.2129242885037038,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001437415,0.0003577037,0.0004179271,0.0002222771,0.000317952,0.0004512261,0.0004720935,0.000208853,0.002338351],"category_scores_gemma":[0.0001909002,0.0001540561,0.0002929583,0.0002023464,0.0001483669,0.000224819,0.0001684647,0.0003551953,0.0003267017],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003606039,"about_ca_system_score_gemma":0.0003062551,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003921648,"about_ca_topic_score_gemma":0.003161133,"domain_scores_codex":[0.9999237,0.00001276369,0.000002749995,0.00001529349,0.00002406814,0.00002137282],"domain_scores_gemma":[0.9999509,0.00001272602,0.00001014773,0.000005377048,0.00001121473,0.000009618546],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002485976,0.001388365,0.005088086,0.0003196863,0.0002947128,0.001187217,0.0002036842,0.2584054,0.6774344,0.01204428,0.001428106,0.03972008],"study_design_scores_gemma":[0.0002017275,0.001534086,0.002306275,0.000008823599,0.0001059662,0.0002020618,0.0001043871,0.5127011,0.4800931,0.0006442322,0.002043922,0.00005435038],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9960783,0.0001378065,0.001612484,0.00002929992,0.00001039503,0.000009283985,0.00006050802,0.00004362979,0.002018238],"genre_scores_gemma":[0.9979098,0.0001164368,0.0009188398,0.00000532341,6.85623e-7,0.000003265632,0.00007377116,0.000005994308,0.000965856],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003921648,"threshold_uncertainty_score":0.007822573,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3093565562","doi":"10.1007/s00894-020-04567-2","title":"Photoinduced degradation of indigo carmine: insights from a computational investigation","year":2020,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":25,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Photoexcitation; Excited state; Density functional theory; Indigo carmine; Chemistry; Photodissociation; Singlet state; Computational chemistry; Ground state; Quantum chemistry; Atomic physics; Photochemistry; Reaction mechanism; Physics; Organic chemistry; Catalysis","authors":[{"name":"Antonio H. da S. Filho","is_ca":false},{"name":"Flaviana S. Candeias","is_ca":false},{"name":"Sebastião C. da Silva","is_ca":false},{"name":"Fernando Campanhã Vicentini","is_ca":false},{"name":"M.H.M.T. Assumpção","is_ca":false},{"name":"Alex Brown","is_ca":true},{"name":"Gabriel L. C. de Souza","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0265232419441206,"gpt":0.2317873749927468,"spread":0.2052641330486262,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003455194,0.0005349602,0.0008069901,0.0003718208,0.0006564879,0.0008115298,0.0009280214,0.001011585,0.002761931],"category_scores_gemma":[0.0009315459,0.000271248,0.0006579596,0.0004409542,0.0003986968,0.0007028502,0.0003132014,0.0007640415,0.0001404938],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001264076,"about_ca_system_score_gemma":0.001251965,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01860827,"about_ca_topic_score_gemma":0.01740179,"domain_scores_codex":[0.9999098,0.00001914484,0.000002756974,0.00001118504,0.00002891118,0.00002825605],"domain_scores_gemma":[0.9994856,0.0003738127,0.00003529768,0.00003145518,0.00005782399,0.00001600911],"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":[0.0003303068,0.0004176697,0.003485966,0.0004161498,0.0001002219,0.0004203671,0.0001189094,0.9661514,0.009624341,0.01194922,0.001199708,0.005785869],"study_design_scores_gemma":[0.00002500732,0.00006463897,0.0005502875,0.000009050826,0.00002624924,0.00002420203,0.00005371012,0.9961804,0.002227502,0.0005677945,0.0002657058,0.000005551448],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9788833,0.0004997086,0.004727092,0.0005702823,0.00002285484,0.00002868091,0.000549281,0.00009763323,0.01462116],"genre_scores_gemma":[0.9968005,0.0003035592,0.001684819,0.00006145486,0.000004982875,0.00002658361,0.0002189589,0.00002107615,0.0008779987],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01860827,"threshold_uncertainty_score":0.03699994,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2883328677","doi":"10.1007/s00894-018-3721-9","title":"SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":25,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Bond order; Covalent bond; Sextuple bond; Bond energy; Triple bond; Chemistry; Quadruple bond; Bent bond; Chemical bond; Single bond; Bond strength; Bond; Bond length; Pauli exclusion principle; Molecule; Chemical physics; Crystallography; Computational chemistry; Physics; Double bond; Quantum mechanics; Group (periodic table)","authors":[{"name":"Ying Huang","is_ca":false},{"name":"Lianghong Liu","is_ca":false},{"name":"Chunying Rong","is_ca":false},{"name":"Tian Lu","is_ca":false},{"name":"Paul W. Ayers","is_ca":true},{"name":"Shubin Liu","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02783973395582966,"gpt":0.2565118245439036,"spread":0.228672090588074,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008416197,0.0009951594,0.001128959,0.002647933,0.0005880903,0.000952674,0.001733177,0.0009056536,0.004152174],"category_scores_gemma":[0.002209038,0.0004275703,0.001112907,0.001690294,0.0006233916,0.001588407,0.00129718,0.001327467,0.001360789],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006302567,"about_ca_system_score_gemma":0.001574527,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004079117,"about_ca_topic_score_gemma":0.004677218,"domain_scores_codex":[0.999584,0.00005339519,0.00002167929,0.00004364235,0.0002654608,0.00003182118],"domain_scores_gemma":[0.9992507,0.0001677495,0.0001025533,0.0001353165,0.0002862856,0.00005743447],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001219828,0.0004820665,0.006527284,0.00101854,0.0005394351,0.0002869242,0.00008626506,0.3670328,0.05781498,0.04177982,0.06071964,0.4624924],"study_design_scores_gemma":[0.00003774265,0.00008811431,0.0007335366,0.00001094294,0.00003439688,0.00006412555,0.00001238114,0.9791867,0.01015862,0.005994598,0.003632782,0.00004612315],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06798239,0.001206005,0.9069769,0.0003622362,0.0002615437,0.000273237,0.006976188,0.01114228,0.004819226],"genre_scores_gemma":[0.6040167,0.001073767,0.3718379,0.0003147864,0.0002748372,0.0006658738,0.01280997,0.002138304,0.006867875],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004152174,"threshold_uncertainty_score":0.01389045,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4402602100","doi":"10.1007/s00894-024-06089-7","title":"Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations","year":2024,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Solid-state spectroscopy and crystallography","field":"Materials Science","cited_by":25,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Natural Resources Canada","funders":"Natural Resources Canada; Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Government of Canada","keywords":"Monoclinic crystal system; Endothermic process; Enthalpy; Powder diffraction; Chemistry; Heat capacity; Crystal structure; Crystallography; Raman spectroscopy; Atmospheric temperature range; Thermal analysis; Physical chemistry; Adsorption; Thermodynamics; Thermal","authors":[{"name":"João G. de Oliveira Neto","is_ca":false},{"name":"Jailton Romão Viana","is_ca":false},{"name":"Kamila R. Abreu","is_ca":false},{"name":"Luiz F. L. da Silva","is_ca":false},{"name":"Mateus R. Lage","is_ca":false},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"Francisco F. de Sousa","is_ca":false},{"name":"Rossano Lang","is_ca":false},{"name":"Adenílson O. dos Santos","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01299846886051259,"gpt":0.2671303255239028,"spread":0.2541318566633902,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009368548,0.0001914289,0.0002324945,0.0002781447,0.0001699307,0.0002710902,0.0002092188,0.0002305549,0.001026856],"category_scores_gemma":[0.0001672362,0.0001213201,0.0001028233,0.0002636249,0.0002683935,0.0002298518,0.0002905908,0.0001333548,0.0001156062],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001172843,"about_ca_system_score_gemma":0.0001048188,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005609251,"about_ca_topic_score_gemma":0.0007408448,"domain_scores_codex":[0.999922,0.00000950303,0.000005668975,0.00001083639,0.00004172029,0.00001022342],"domain_scores_gemma":[0.999943,0.000009002283,0.00001810803,0.000006095666,0.00001831879,0.000005435622],"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":[0.000190292,0.00002075899,0.002464027,0.0002119314,0.00001198766,0.000165413,0.00008865837,0.001132841,0.9924856,0.0005938478,0.0001346273,0.002500247],"study_design_scores_gemma":[0.00002057162,0.0003717265,0.01180203,0.00002434409,0.00002413185,0.0002127206,0.000331901,0.01372055,0.9702886,0.0002938308,0.002887837,0.00002172008],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9988962,0.0002617394,0.0001934956,0.00001801414,0.000005754447,0.00000375102,0.00006919032,0.000008159834,0.0005437623],"genre_scores_gemma":[0.9985342,0.0002239629,0.0004511667,0.000006306627,0.000004442864,0.000006823409,0.0001192184,0.000005898864,0.0006480545],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001026856,"threshold_uncertainty_score":0.003435194,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2273320225","doi":"10.1007/s00894-015-2904-x","title":"Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules","year":2016,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Surfactants and Colloidal Systems","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"","keywords":"Micelle; Sodium dodecyl sulfate; Chemistry; Alcohol; Critical micelle concentration; Molecule; Pulmonary surfactant; Fatty alcohol; Hexanol; Chromatography; Dodecanol; Organic chemistry; Aqueous solution; Biochemistry","authors":[{"name":"José Guillermo Méndez-Bermúdez","is_ca":false},{"name":"Héctor Domínguez","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02524789302037305,"gpt":0.2460786454020001,"spread":0.220830752381627,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007109678,0.0001637799,0.0001006685,0.0001640024,0.0001541244,0.0001667844,0.0001877867,0.0001522715,0.00131018],"category_scores_gemma":[0.0001473049,0.000100871,0.000170155,0.0001156944,0.0002379116,0.0001878592,0.0001155107,0.0003002151,0.0001351679],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002424242,"about_ca_system_score_gemma":0.0001483595,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001351005,"about_ca_topic_score_gemma":0.0006968281,"domain_scores_codex":[0.9999601,0.000004838472,0.000002334189,0.000007150934,0.00001241354,0.00001321811],"domain_scores_gemma":[0.9999245,0.00001834984,0.00002039454,0.00000509666,0.00001811737,0.00001354965],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000198495,0.00003073654,0.0005609578,0.00002821671,0.00000865941,0.0001187964,0.00005171482,0.001365243,0.9964969,0.0002703994,0.00003829283,0.0008316761],"study_design_scores_gemma":[0.0000197584,0.0002210399,0.004308576,0.000003464771,0.00001828049,0.00005410776,0.00005487645,0.01561238,0.9792122,0.0001018276,0.000384876,0.000008681987],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9990158,0.00007252961,0.0003757532,0.00002330515,0.000005668781,0.000002569478,0.00002732605,0.00001296981,0.0004639848],"genre_scores_gemma":[0.9992992,0.00006496395,0.0001702091,0.000009134955,0.000001975893,0.000002100829,0.00004007167,0.000005113354,0.0004071629],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001351005,"threshold_uncertainty_score":0.004382968,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2069072441","doi":"10.1007/s00894-010-0778-5","title":"Triplet fluoranthenes: Aromaticity versus unpaired electrons","year":2010,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"McMaster University","keywords":"Diradical; Fluoranthene; Unpaired electron; Singlet state; Aromaticity; Chemistry; Triplet state; Ground state; Antiaromaticity; Molecule; Computational chemistry; Electron; Photochemistry; Physics; Atomic physics; Organic chemistry; Quantum mechanics; Anthracene; Excited state","authors":[{"name":"Svetlana Marković","is_ca":false},{"name":"Jelena Đurđević","is_ca":false},{"name":"Svetlana Jeremić","is_ca":false},{"name":"İvan Gutman","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02112310974225784,"gpt":0.2396079410295043,"spread":0.2184848312872465,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001619976,0.0001597326,0.0001975834,0.0001756022,0.0003106256,0.0005181565,0.0002192147,0.0003686576,0.004110894],"category_scores_gemma":[0.0002608802,0.000088595,0.0001483958,0.0002263793,0.0002782524,0.0005997087,0.0001798664,0.0003504372,0.0002014429],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002119533,"about_ca_system_score_gemma":0.0001702616,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003982096,"about_ca_topic_score_gemma":0.0004793308,"domain_scores_codex":[0.9999653,0.000007800583,0.000001186956,0.000006299832,0.000007592312,0.00001180253],"domain_scores_gemma":[0.99994,0.00002175329,0.000008807811,0.00001388601,0.000006784899,0.000008744303],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000969573,0.0002620558,0.003727292,0.0002672197,0.00003551929,0.0005888839,0.0002474614,0.2412873,0.3443266,0.368552,0.001612643,0.03812342],"study_design_scores_gemma":[0.00009237202,0.000375326,0.002186463,0.00002788866,0.00004822612,0.0001684617,0.0001167831,0.8282048,0.1152691,0.04848128,0.004986042,0.00004334355],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9535011,0.0005408183,0.02572862,0.0002409459,0.00003337509,0.00001551747,0.0001248736,0.00007854258,0.01973621],"genre_scores_gemma":[0.9965766,0.000209081,0.001735555,0.00001631751,0.000006963367,0.000006731399,0.00003047772,0.00001545837,0.001402859],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004110894,"threshold_uncertainty_score":0.01375234,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4313400402","doi":"10.1007/s00894-022-05436-w","title":"Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution","year":2022,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Corrosion Behavior and Inhibition","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Ministry of Agriculture","funders":"","keywords":"Corrosion; Adsorption; Alkyl; Bromide; Ionic liquid; X-ray photoelectron spectroscopy; Gravimetric analysis; Imidazole; Chemistry; Electrochemistry; Corrosion inhibitor; Chemical engineering; Inorganic chemistry; Materials science; Organic chemistry; Physical chemistry; Catalysis","authors":[{"name":"Peng Liu","is_ca":false},{"name":"Shanshan Dai","is_ca":true},{"name":"Jian Lan","is_ca":false},{"name":"Hongsheng Lu","is_ca":false},{"name":"Baogang Wang","is_ca":false},{"name":"Yuanqiang Zhu","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01024557218052382,"gpt":0.2218705934935368,"spread":0.211625021313013,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001670961,0.0003665174,0.0002499876,0.0001341083,0.0001200455,0.0001907451,0.0006769645,0.0003701796,0.001093614],"category_scores_gemma":[0.0002460247,0.0001586019,0.000285528,0.0001565259,0.0001612734,0.000233294,0.0001085251,0.0003552054,0.0002099453],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002588703,"about_ca_system_score_gemma":0.0001628406,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003195905,"about_ca_topic_score_gemma":0.00179523,"domain_scores_codex":[0.9998746,0.00001641407,0.000005988202,0.00002278251,0.00003543738,0.00004485575],"domain_scores_gemma":[0.9999152,0.00002239396,0.00002333303,0.00000472964,0.00002940367,0.000004796206],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008384206,0.0001062904,0.001386277,0.0003149791,0.00003285882,0.0001942863,0.00009187683,0.01448277,0.9760877,0.0009972266,0.0004812042,0.004986197],"study_design_scores_gemma":[0.00003181206,0.0005322646,0.001598605,0.00001390429,0.00003845238,0.0000548224,0.00005032951,0.1173414,0.8793098,0.00009711652,0.0009130082,0.00001839631],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9952554,0.0006623396,0.002406922,0.0001207124,0.00001947447,0.00001327982,0.0001601503,0.00005629287,0.001305476],"genre_scores_gemma":[0.9978405,0.0004352232,0.0007318421,0.00001764033,0.000003981628,0.000009193477,0.000103221,0.000005367789,0.0008529696],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003195905,"threshold_uncertainty_score":0.00635463,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4395113191","doi":"10.1007/s00894-024-05922-3","title":"Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds","year":2024,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":22,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Natural Resources Canada","funders":"Natural Resources Canada; Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Government of Canada","keywords":"Stacking; Chemistry; Supramolecular chemistry; Hydrogen bond; Non-covalent interactions; Density functional theory; Molecule; Interaction energy; Aromaticity; Thiophene; Natural bond orbital; Computational chemistry; Crystallography; Organic chemistry","authors":[{"name":"Milena D. Lessa","is_ca":false},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"José Walkimar de M. Carneiro","is_ca":false},{"name":"Leonardo Moreira da Costa","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01514830657477749,"gpt":0.2455910390090487,"spread":0.2304427324342713,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00120325,0.001089213,0.001481997,0.0008811111,0.001111262,0.0006041552,0.001407436,0.001382913,0.002697586],"category_scores_gemma":[0.0007161812,0.000396152,0.001295853,0.0007381901,0.0007263969,0.0006884551,0.0007929089,0.001204293,0.0003574046],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009289121,"about_ca_system_score_gemma":0.001224724,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007289333,"about_ca_topic_score_gemma":0.006867855,"domain_scores_codex":[0.999745,0.0001008124,0.000006011772,0.00001445592,0.00006746282,0.00006631526],"domain_scores_gemma":[0.9994362,0.0003115077,0.00003031728,0.00004830293,0.0001225683,0.00005108886],"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":[0.0006197458,0.0007900071,0.003182806,0.001512047,0.0003256271,0.001038887,0.0002146137,0.9026477,0.01789014,0.04416156,0.004106878,0.02350996],"study_design_scores_gemma":[0.0000389629,0.00006649915,0.000580035,0.00002187969,0.00002373236,0.00002554228,0.00004730441,0.995846,0.0008741553,0.002108756,0.0003528069,0.00001433238],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8664985,0.005501436,0.1016661,0.001454873,0.0002181713,0.0002491923,0.0008929145,0.0005460557,0.02297283],"genre_scores_gemma":[0.9744183,0.001697369,0.01965133,0.0002859574,0.00006480521,0.0004539746,0.0008636139,0.00008501441,0.002479649],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007289333,"threshold_uncertainty_score":0.01449376,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1992954350","doi":"10.1007/s00894-003-0145-x","title":"Molecular dynamics exposes ?-helices in myelin basic protein","year":2003,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Glycosylation and Glycoproteins Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada; Multiple Sclerosis Society of Canada","keywords":"Molecular dynamics; Myelin basic protein; Myelin; Helix (gastropod); Biophysics; Chemistry; Crystallography; Gene isoform; Protein structure; Chemical physics; Biology; Computational chemistry; Biochemistry; Gene; Neuroscience","authors":[{"name":"Ian R. Bates","is_ca":true},{"name":"George Harauz","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01435964189251656,"gpt":0.2710567018685431,"spread":0.2566970599760266,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002823427,0.0004818299,0.0004068678,0.0002459893,0.0009921764,0.0009373606,0.0006400952,0.0008838683,0.003235293],"category_scores_gemma":[0.0006138287,0.0004695462,0.0002777273,0.0003347184,0.0005658242,0.001479865,0.0005612891,0.00120594,0.0002701604],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007319162,"about_ca_system_score_gemma":0.0005547971,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002531941,"about_ca_topic_score_gemma":0.00147986,"domain_scores_codex":[0.9999275,0.00001481141,0.000001842843,0.000009473927,0.00001974788,0.00002663157],"domain_scores_gemma":[0.9998074,0.00008026899,0.00002867191,0.00002343632,0.00002185629,0.00003830608],"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":[0.001637025,0.0005757986,0.007243954,0.0003147736,0.0001182708,0.001367735,0.001164112,0.7528446,0.1212235,0.09158958,0.005172868,0.01674781],"study_design_scores_gemma":[0.0001055907,0.0001138563,0.002111102,0.00002318679,0.00001962174,0.00007491243,0.0001662109,0.9669755,0.01033358,0.01869042,0.001355655,0.00003044095],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9787038,0.0002352968,0.01176941,0.001055641,0.00006989918,0.00002026024,0.0002170562,0.0004207379,0.007507918],"genre_scores_gemma":[0.9950476,0.0002278742,0.003601418,0.00007080708,0.00002668084,0.00001559843,0.0001502338,0.0001248194,0.0007349439],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003235293,"threshold_uncertainty_score":0.01082307,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2607479015","doi":"10.1007/s00894-017-3327-7","title":"A first-principles study of Ni n Pd n (n = 1 − 5) clusters","year":2017,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":20,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Consejo Nacional de Ciencia y Tecnología; Western Canada Research Grid; Compute Canada","keywords":"Cluster (spacecraft); Density functional theory; Atomic physics; Ground state; Potential energy surface; Maxima and minima; Ionization energy; Molecular physics; Spin states; Chemistry; Electronic structure; Molecular dynamics; Ionization; Physics; Computational chemistry; Molecule","authors":[{"name":"Aldo Cervantes-Flores","is_ca":false},{"name":"H. Cruz‐Martínez","is_ca":false},{"name":"O. Solorza‐Feria","is_ca":false},{"name":"Patrizia Calaminici","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03280840560636868,"gpt":0.2901147361679849,"spread":0.2573063305616163,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000334431,0.0004691314,0.001010826,0.0003324505,0.002041783,0.0009983364,0.001808594,0.001059529,0.005208241],"category_scores_gemma":[0.0006372143,0.000492085,0.0005197055,0.0004279214,0.000879455,0.0005825615,0.0006789865,0.001044997,0.0002689535],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001503954,"about_ca_system_score_gemma":0.001066447,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01220743,"about_ca_topic_score_gemma":0.01580425,"domain_scores_codex":[0.9997641,0.00003184042,0.000003824946,0.00002905514,0.00009991377,0.00007122486],"domain_scores_gemma":[0.9997457,0.0001052617,0.00001886872,0.0000388026,0.00005686868,0.00003456735],"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":[0.001550776,0.001290141,0.007012994,0.002272784,0.0002727019,0.001967358,0.002183212,0.7112772,0.09533836,0.1354417,0.02143758,0.01995511],"study_design_scores_gemma":[0.0002067532,0.0005721127,0.004101618,0.00005361581,0.00004890681,0.0001429192,0.0005204125,0.9670049,0.01584241,0.007258711,0.004197531,0.00005014267],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9718497,0.0005712247,0.003034155,0.0008135807,0.00009220963,0.00008906446,0.000236573,0.0001408737,0.02317252],"genre_scores_gemma":[0.994908,0.0001998477,0.001419418,0.000102265,0.00001739761,0.00005522518,0.0001409386,0.00003751702,0.003119302],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01220743,"threshold_uncertainty_score":0.02427274,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1990433277","doi":"10.1007/s00894-007-0257-9","title":"Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment","year":2008,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":20,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Institute of Cancer Research; Institut national de recherche en informatique et en automatique (INRIA); Institut National Du Cancer; Centre National de la Recherche Scientifique; Association pour la Recherche sur le Cancer","keywords":"Virtual screening; Computer science; Proof of concept; Throughput; Flexibility (engineering); Matching (statistics); Data mining; Drug discovery; Distributed computing; Bioinformatics; Mathematics","authors":[{"name":"Alexandre Beautrait","is_ca":false},{"name":"Vincent Leroux","is_ca":false},{"name":"Matthieu Chavent","is_ca":false},{"name":"Léo Ghemtio","is_ca":false},{"name":"Marie‐Dominique Devignes","is_ca":false},{"name":"Malika Smaïl‐Tabbone","is_ca":false},{"name":"Wensheng Cai","is_ca":false},{"name":"Xuegang Shao","is_ca":false},{"name":"Gilles Moreau","is_ca":false},{"name":"Peter Bladon","is_ca":false},{"name":"Jianhua Yao","is_ca":false},{"name":"Bernard Maigret","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.07759021178516089,"gpt":0.324007266055626,"spread":0.2464170542704651,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001888026,0.001378534,0.00234206,0.001612991,0.0007458304,0.001018539,0.002528611,0.001033618,0.002786866],"category_scores_gemma":[0.003528837,0.0004230663,0.001483594,0.001741938,0.0004181139,0.001060097,0.001934365,0.0008270777,0.0008126728],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006413226,"about_ca_system_score_gemma":0.001288956,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003025084,"about_ca_topic_score_gemma":0.003009392,"domain_scores_codex":[0.9983758,0.0006303678,0.00007668781,0.0001506975,0.0006137987,0.0001526898],"domain_scores_gemma":[0.9986842,0.000648821,0.00008088539,0.0002515466,0.0002742962,0.00006030074],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001615065,0.0009538091,0.004032801,0.0005308856,0.0005417686,0.0002701835,0.00007039809,0.3455265,0.04731564,0.009501949,0.004897609,0.5847434],"study_design_scores_gemma":[0.00009212731,0.0004112508,0.0008551297,0.00000794667,0.00006424945,0.0001512398,0.00001627202,0.9674124,0.02741905,0.002031445,0.001508388,0.00003054899],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3278716,0.001322449,0.644394,0.0004093442,0.0001118804,0.0007106545,0.001302676,0.0161407,0.007736721],"genre_scores_gemma":[0.585511,0.0004293167,0.4097666,0.0001428542,0.00002056731,0.0002739707,0.00122018,0.0004930616,0.002142418],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003025084,"threshold_uncertainty_score":0.00998491,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3198646988","doi":"10.1007/s00894-021-04889-9","title":"Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study","year":2021,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Gas Sensing Nanomaterials and Sensors","field":"Engineering","cited_by":20,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Concordia University","funders":"","keywords":"Aniline; Adsorption; Band gap; Density functional theory; Materials science; Biosensor; Semiconductor; Isoprene; Analyte; Vacancy defect; Optoelectronics; Nanotechnology; Chemistry; Computational chemistry; Physical chemistry; Polymer; Organic chemistry; Crystallography; Copolymer; Composite material","authors":[{"name":"Tarun Tarun","is_ca":true},{"name":"Paramjot Singh","is_ca":true},{"name":"Harmandar Kaur","is_ca":false},{"name":"Gurleen Kaur Walia","is_ca":false},{"name":"Deep Kamal Kaur Randhawa","is_ca":false},{"name":"B.C. Choudhary","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01448718317946027,"gpt":0.2623235699497904,"spread":0.2478363867703302,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003032913,0.0005158072,0.00055795,0.0003080152,0.0003828253,0.0005020584,0.001662958,0.001097422,0.003012272],"category_scores_gemma":[0.0004668024,0.0003224722,0.0004705998,0.0002963674,0.0003770065,0.0006142744,0.000278606,0.000485451,0.0004000999],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007023739,"about_ca_system_score_gemma":0.0004525986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004388891,"about_ca_topic_score_gemma":0.00714513,"domain_scores_codex":[0.9998764,0.00002269061,0.000004100008,0.00001762249,0.00005274577,0.00002638173],"domain_scores_gemma":[0.999842,0.00007333601,0.00001282733,0.0000195329,0.00004389307,0.000008356871],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009991205,0.0007879753,0.004562148,0.001737653,0.0003721415,0.002645254,0.0003680958,0.3380884,0.5120752,0.1034563,0.005433795,0.02947391],"study_design_scores_gemma":[0.00005178352,0.0002522499,0.001438361,0.00003495518,0.00007449222,0.0001665484,0.000159871,0.9587029,0.03421358,0.00350485,0.001378534,0.00002188777],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9461662,0.002114462,0.02648424,0.001408685,0.0001923835,0.00006001838,0.0003350183,0.0001701344,0.02306881],"genre_scores_gemma":[0.9928433,0.0005872239,0.004278115,0.0001178342,0.00001787374,0.00002197669,0.0001156824,0.00001535315,0.002002748],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004388891,"threshold_uncertainty_score":0.01007706,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2736331559","doi":"10.1007/s00894-017-3382-0","title":"Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study","year":2017,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":19,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Regioselectivity; Density functional theory; Basis set; Computational chemistry; Molecular orbital; Chemistry; Atomic orbital; Cycloaddition; Dipole; Set (abstract data type); Basis (linear algebra); Computer science; Molecule; Mathematics; Physics; Organic chemistry; Quantum mechanics","authors":[{"name":"Ramón Alain Miranda‐Quintana","is_ca":true},{"name":"Marco Martínez González","is_ca":false},{"name":"David Hernández‐Castillo","is_ca":false},{"name":"Luís A. Montero","is_ca":false},{"name":"Paul W. Ayers","is_ca":true},{"name":"Christophe Morell","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02038841492509969,"gpt":0.2910637353423282,"spread":0.2706753204172285,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003763997,0.000413705,0.0005517088,0.0006571439,0.0005404001,0.0007578777,0.001097208,0.0007703956,0.009225413],"category_scores_gemma":[0.0006446243,0.0001693625,0.0004131077,0.0004353182,0.0007181403,0.0005586341,0.0003187991,0.0006294387,0.0004800334],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005535307,"about_ca_system_score_gemma":0.0008846608,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003720646,"about_ca_topic_score_gemma":0.004356397,"domain_scores_codex":[0.9998968,0.00002777238,0.000003511211,0.000008838007,0.00003065105,0.00003252197],"domain_scores_gemma":[0.9997556,0.0001190091,0.00002429285,0.00003839271,0.00004397206,0.00001873945],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001069901,0.0001938124,0.001206894,0.000183042,0.00002718465,0.0004185353,0.0001146121,0.3394282,0.007228966,0.6436911,0.001109778,0.006290825],"study_design_scores_gemma":[0.00002672951,0.00006408567,0.0004772236,0.00001894618,0.00001259787,0.00006229518,0.0001154791,0.9504221,0.00172259,0.04619306,0.0008740763,0.00001086418],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6971745,0.0009896135,0.1213877,0.001562523,0.0001345717,0.0001889423,0.0009014645,0.0002518893,0.1774088],"genre_scores_gemma":[0.9906498,0.000229443,0.005682519,0.00009809007,0.00001899551,0.00005946678,0.0001103755,0.0000314136,0.003119968],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009225413,"threshold_uncertainty_score":0.03086203,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4377220763","doi":"10.1007/s00894-023-05586-5","title":"Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2","year":2023,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":17,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Institut National de la Recherche Scientifique","funders":"Universidade Federal de Lavras; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro; Québec Consortium for Drug Discovery","keywords":"Protein Data Bank (RCSB PDB); Docking (animal); Virtual screening; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Computational biology; Coronavirus disease 2019 (COVID-19); Molecular dynamics; Coronavirus; Chemistry; Bioinformatics; Pharmacology; Biology; Medicine; Biochemistry; Computational chemistry; Infectious disease (medical specialty); Veterinary medicine; Disease","authors":[{"name":"Rayssa Ribeiro","is_ca":false},{"name":"Fernanda D. Botelho","is_ca":false},{"name":"Amanda M. V. Pinto","is_ca":false},{"name":"Antonia M. A. La Torre","is_ca":false},{"name":"Joyce S. F. D. de Almeida","is_ca":false},{"name":"Steven R. LaPlante","is_ca":true},{"name":"Tanos C. C. França","is_ca":true},{"name":"Marcelo C. dos Santos","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.04046997625535597,"gpt":0.3306013250388186,"spread":0.2901313487834626,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001640072,0.0005326589,0.0005149294,0.0002860391,0.0003727887,0.0003774851,0.0004860909,0.0003446056,0.002396973],"category_scores_gemma":[0.0002970134,0.0001462825,0.000515429,0.0003418105,0.0001450901,0.0003415146,0.0001500774,0.0003516273,0.0001701895],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003557127,"about_ca_system_score_gemma":0.0006282566,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005766061,"about_ca_topic_score_gemma":0.004095757,"domain_scores_codex":[0.999944,0.00002024701,0.000002458777,0.00000887009,0.00001276663,0.0000116225],"domain_scores_gemma":[0.9999198,0.0000432255,0.00001180219,0.000003531899,0.00001473717,0.000006878251],"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":[0.0009540214,0.0004189823,0.003785469,0.0004290566,0.0001520199,0.0006752336,0.00007700695,0.9432733,0.032945,0.007385039,0.001319242,0.008585574],"study_design_scores_gemma":[0.0001091844,0.0003253937,0.000591755,0.00001201746,0.00006677998,0.00005535722,0.00005427285,0.99013,0.006839256,0.0007554042,0.0010503,0.00001031718],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9806483,0.002092028,0.007688736,0.0003642987,0.00003916412,0.00005289695,0.0008167962,0.0001280246,0.00816973],"genre_scores_gemma":[0.9933009,0.001021945,0.004270832,0.00004622301,0.000008762718,0.00003793211,0.0004132301,0.00001401744,0.0008860364],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005766061,"threshold_uncertainty_score":0.01146501,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2074871980","doi":"10.1007/s00894-001-0070-9","title":"Molecular modeling of poly(ethylene oxide) model cofactors; 1,3,6-tri-O-galloyl-*- d -glucose and corilagin","year":2002,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Phytochemistry and Bioactivity Studies","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":17,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Molecular model; Ethylene oxide; Stereochemistry; Computational chemistry; Organic chemistry; Polymer","authors":[{"name":"Roger Gaudreault","is_ca":true},{"name":"Theo G. M. van de Ven","is_ca":true},{"name":"M. A. Whitehead","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.124755265737974,"gpt":0.3757632418261678,"spread":0.2510079760881938,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001769637,0.0008390932,0.0006167414,0.0002545432,0.000571881,0.0008725596,0.00104844,0.0008204671,0.004612098],"category_scores_gemma":[0.0003505619,0.0003172283,0.0003582475,0.0004340486,0.0002248756,0.0004288308,0.0001784145,0.0006348372,0.0005155789],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001218899,"about_ca_system_score_gemma":0.001305023,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01134488,"about_ca_topic_score_gemma":0.007837487,"domain_scores_codex":[0.9999143,0.00001972797,0.000004373997,0.00001561969,0.00002308022,0.00002277001],"domain_scores_gemma":[0.9998802,0.00005083462,0.00002366833,0.000007445397,0.00002037003,0.00001742321],"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":[0.0007437964,0.0002999877,0.001239661,0.0003075844,0.0000640225,0.0004494605,0.0001570537,0.9153561,0.06197941,0.01325107,0.0009453871,0.005206506],"study_design_scores_gemma":[0.0001114295,0.0001274834,0.0004073332,0.00001718541,0.00003338925,0.00002992724,0.00008561132,0.9812431,0.01443143,0.0007462201,0.002748714,0.00001819031],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9358028,0.0008961162,0.04532774,0.0005564282,0.00007311749,0.0001277306,0.002325964,0.0007335672,0.01415676],"genre_scores_gemma":[0.9701305,0.001119041,0.02129822,0.00008556611,0.00000982233,0.0002472023,0.001959871,0.0001941002,0.004955674],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01134488,"threshold_uncertainty_score":0.02255768,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2046622303","doi":"10.1007/s00894-011-1095-3","title":"Ab initio parameterization of YFF1, a universal force field for drug-design applications","year":2011,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":16,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia; BC Cancer Agency","funders":"","keywords":"Force field (fiction); Ab initio; Field (mathematics); Computational chemistry; Physics; Statistical physics; Chemistry; Quantum mechanics; Mathematics; Pure mathematics","authors":[{"name":"Olexandr Ya Yakovenko","is_ca":true},{"name":"Yvonne Y. Li","is_ca":true},{"name":"Alexander A. Oliferenko","is_ca":false},{"name":"Ganna Vashchenko","is_ca":true},{"name":"Volodymyr G. Bdzhola","is_ca":false},{"name":"Steven J.M. Jones","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02183336152063639,"gpt":0.2437048566035077,"spread":0.2218714950828713,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005519218,0.0007234384,0.000922741,0.0006677493,0.001021899,0.0005361226,0.001724637,0.001276267,0.00651585],"category_scores_gemma":[0.00122677,0.0003911505,0.0005009331,0.0009145295,0.0002109526,0.0005491119,0.0003970418,0.0009636731,0.0008157308],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008648496,"about_ca_system_score_gemma":0.001651085,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01430475,"about_ca_topic_score_gemma":0.01421574,"domain_scores_codex":[0.9998498,0.00004910033,0.000006040748,0.00001251638,0.00005268716,0.000029853],"domain_scores_gemma":[0.999683,0.0001141573,0.00002279592,0.00003553787,0.000119398,0.00002510413],"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":[0.000138308,0.00009143643,0.0008683308,0.0002194829,0.00004669911,0.0001408827,0.00005771951,0.9594216,0.004208116,0.01284575,0.005464571,0.01649703],"study_design_scores_gemma":[0.0000320455,0.00001772722,0.0001740649,0.00001310832,0.000006655428,0.00001136541,0.00001223322,0.9961722,0.00096578,0.001305183,0.001281777,0.000007782423],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.5941266,0.003764545,0.3123738,0.001877215,0.0004434398,0.0005341394,0.01257997,0.005973404,0.06832685],"genre_scores_gemma":[0.8520811,0.001063032,0.1342862,0.0003172919,0.00006615048,0.0006958888,0.004969876,0.001516524,0.005004045],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01430475,"threshold_uncertainty_score":0.02844298,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2603230147","doi":"10.1007/s00894-017-3310-3","title":"A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids","year":2017,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Ionic liquids properties and applications","field":"Chemical Engineering","cited_by":16,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Fundamental Research Funds for the Central Universities; Natural Science Foundation of Shandong Province; National Natural Science Foundation of China","keywords":"Tetrafluoroborate; Ionic liquid; Dibenzothiophene; Chemistry; Density functional theory; Hydrogen bond; Intermolecular force; Computational chemistry; Physical chemistry; Interaction energy; Non-covalent interactions; Molecule; Inorganic chemistry; Organic chemistry; Sulfur","authors":[{"name":"Jin Lin","is_ca":false},{"name":"Renqing Lü","is_ca":false},{"name":"Chongchong Wu","is_ca":true},{"name":"Ye Xiao","is_ca":true},{"name":"Fei Liang","is_ca":false},{"name":"Temilola Famakinwa","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.05163124175436723,"gpt":0.2779066014480017,"spread":0.2262753596936345,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000661282,0.0006420629,0.001022281,0.0009754425,0.001405473,0.0007195001,0.001491194,0.001380825,0.003592594],"category_scores_gemma":[0.0006424384,0.000406715,0.001025542,0.0007554606,0.0007912574,0.0008143896,0.0006234011,0.001049541,0.0002561363],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001063527,"about_ca_system_score_gemma":0.001109624,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01658184,"about_ca_topic_score_gemma":0.0159785,"domain_scores_codex":[0.9997526,0.00007512161,0.000006699815,0.00001386745,0.00006519102,0.00008654628],"domain_scores_gemma":[0.9995665,0.0002367076,0.00002578788,0.0000323558,0.00008848296,0.0000502109],"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":[0.0006841071,0.001166647,0.003700367,0.0009428554,0.0003317732,0.001630967,0.0005223716,0.7437892,0.03882568,0.1897884,0.003867134,0.01475049],"study_design_scores_gemma":[0.00004682214,0.00005514403,0.0007111907,0.00002011617,0.00003389578,0.0000353459,0.00007260529,0.9939805,0.00184261,0.002785908,0.0003991243,0.00001669089],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9588383,0.001581288,0.01713652,0.0009219021,0.0001211682,0.00006610499,0.0001867662,0.00008945677,0.02105839],"genre_scores_gemma":[0.9913565,0.0007726034,0.003683351,0.0001930967,0.00003868466,0.00005846911,0.0001673315,0.00003382119,0.003696202],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01658184,"threshold_uncertainty_score":0.03297061,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1989823640","doi":"10.1007/s00894-003-0143-z","title":"Diels?Alder reactivity of benzannulated isobenzofurans as assessed by density functional theory","year":2004,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Lethbridge","funders":"Australian Research Council","keywords":"Heteroatom; Chemistry; Reactivity (psychology); Diels–Alder reaction; Aromaticity; Density functional theory; Computational chemistry; Diene; Transition state; Ring (chemistry); Ethylene; Medicinal chemistry; Organic chemistry; Molecule","authors":[{"name":"Davor Margetić","is_ca":false},{"name":"Ronald N. Warrener","is_ca":false},{"name":"Peter W. Dibble","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01497004868545738,"gpt":0.2221806290370742,"spread":0.2072105803516169,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005212513,0.0004689141,0.0005611024,0.0005188704,0.0005736817,0.000477006,0.0006149023,0.0006335745,0.00240532],"category_scores_gemma":[0.0004730868,0.0002250094,0.000455571,0.0003472432,0.0003871283,0.0004334472,0.0002765916,0.0006112042,0.0002483002],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007856618,"about_ca_system_score_gemma":0.0003364299,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003875551,"about_ca_topic_score_gemma":0.005509878,"domain_scores_codex":[0.9998475,0.00003987744,0.000003919118,0.00001609359,0.00004577665,0.00004678014],"domain_scores_gemma":[0.9998666,0.00006109614,0.00001723476,0.00001827349,0.0000244727,0.0000123133],"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":[0.001124999,0.0004667588,0.00617084,0.0003590986,0.0001406969,0.000444111,0.0002936654,0.829369,0.0842833,0.05893023,0.001624093,0.01679331],"study_design_scores_gemma":[0.00005990785,0.0003239438,0.001955471,0.00001533596,0.00004085617,0.00003984631,0.00007677515,0.9583113,0.03339434,0.005142683,0.000598583,0.00004081399],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913277,0.0004730812,0.003325302,0.000110549,0.00002368907,0.000008712054,0.0001590871,0.00004782983,0.004524145],"genre_scores_gemma":[0.9981613,0.0002572278,0.0008242069,0.00001538028,0.000004733963,0.00001108218,0.0001390736,0.000007692214,0.0005793371],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003875551,"threshold_uncertainty_score":0.008046567,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4399356327","doi":"10.1007/s00894-024-05929-w","title":"The temperature dependence of the Hildebrand solubility parameters of selected hydrocarbon polymers and hydrocarbon solvents: a molecular dynamics investigation","year":2024,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":15,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Natural Resources Canada; University of Regina; University of Alberta","funders":"Faculty of Graduate Studies and Research, University of Alberta; University of Alberta; Natural Resources Canada; Alliance de recherche numérique du Canada; Government of Canada; Government of Alberta","keywords":"Hildebrand solubility parameter; Polymer; Thermodynamics; Solubility; Cyclohexane; Chemistry; Materials science; Physical chemistry; Organic chemistry; Physics","authors":[{"name":"Gabriel P. Costa","is_ca":true},{"name":"Phillip Choi","is_ca":true},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"Qi Liu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004963603923378431,"gpt":0.1942478853091702,"spread":0.1892842813857918,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001786978,0.0002360644,0.0002652887,0.0004174745,0.0003541104,0.0004207538,0.0003263172,0.0003453138,0.001350276],"category_scores_gemma":[0.0006190611,0.0002601978,0.0003972228,0.0004131288,0.0004201542,0.0008620795,0.0002298998,0.0006213579,0.0002199274],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004102083,"about_ca_system_score_gemma":0.0004696001,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003752482,"about_ca_topic_score_gemma":0.002068208,"domain_scores_codex":[0.9999322,0.000007605242,0.000003996106,0.00001708595,0.00001903679,0.00002001287],"domain_scores_gemma":[0.9997734,0.00008695978,0.00005223095,0.00001844691,0.000043347,0.00002559123],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0007477433,0.00062095,0.01638942,0.0004142641,0.0001759075,0.0008596174,0.000622773,0.4127134,0.5245694,0.02348329,0.002091216,0.01731216],"study_design_scores_gemma":[0.00002825002,0.0001589354,0.006254244,0.00002369112,0.00002870455,0.00004621196,0.0000744771,0.847333,0.1426572,0.001769805,0.001573187,0.00005231759],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9896269,0.000750862,0.006709561,0.0002124108,0.00001587002,0.00001634131,0.0001637762,0.000060633,0.002443628],"genre_scores_gemma":[0.9963426,0.0005991245,0.002113566,0.00002506457,0.000004699631,0.00001737603,0.0001987015,0.00001992267,0.0006789012],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003752482,"threshold_uncertainty_score":0.00746125,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1963917144","doi":"10.1007/s00894-014-2422-2","title":"An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors","year":2014,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Corrosion Behavior and Inhibition","field":"Materials Science","cited_by":14,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Windsor","funders":"","keywords":"Electronegativity; HOMO/LUMO; Chemistry; Ab initio; Computational chemistry; Solvation; Basis set; Dipole; Quantum chemical; Electrophile; Molecular orbital; Quantum chemistry; Physical chemistry; Molecule; Density functional theory; Organic chemistry","authors":[{"name":"Mohamed M. Aboelnga","is_ca":true},{"name":"Mohamed K. Awad","is_ca":false},{"name":"James W. Gauld","is_ca":true},{"name":"Mohd Rais Mustafa","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.08946349295660251,"gpt":0.4108479459990012,"spread":0.3213844530423987,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.005025612,0.001259054,0.0009626321,0.00154199,0.0006832796,0.001161215,0.00211025,0.001208246,0.00106722],"category_scores_gemma":[0.01229127,0.0003116549,0.001340303,0.00112656,0.0004012568,0.001222866,0.0007503065,0.001124002,0.0003464423],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007503318,"about_ca_system_score_gemma":0.0009057684,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00447578,"about_ca_topic_score_gemma":0.003153356,"domain_scores_codex":[0.998364,0.0007222247,0.0001643078,0.0001335444,0.0005251797,0.00009057409],"domain_scores_gemma":[0.9932477,0.003963385,0.0005526565,0.0008259499,0.001312766,0.00009744025],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001877936,0.001292142,0.02897684,0.002374759,0.0009933136,0.0003707399,0.0005253066,0.647654,0.1042228,0.02476922,0.001994174,0.1849488],"study_design_scores_gemma":[0.00006294335,0.000376314,0.001779179,0.00009983585,0.0001779935,0.0001404256,0.0001034677,0.9584509,0.0336053,0.002869828,0.002279468,0.00005446265],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.4369882,0.006953235,0.546249,0.0006940035,0.0001667081,0.0004270961,0.001746126,0.001506471,0.005269102],"genre_scores_gemma":[0.7806418,0.003022721,0.2127512,0.0001530686,0.00005098816,0.0004670302,0.001191327,0.0004788906,0.001242968],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005025612,"threshold_uncertainty_score":0.02657831,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2995511403","doi":"10.1007/s00894-019-4243-9","title":"First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors","year":2019,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Conducting polymers and applications","field":"Materials Science","cited_by":14,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Concordia University","funders":"","keywords":"Chemisorption; Density functional theory; Dopant; Materials science; Doping; Adsorption; Condensed matter physics; Uric acid; Conductivity; Zinc; Density of states; Computational chemistry; Chemical physics; Chemistry; Physical chemistry; Optoelectronics; Physics; Metallurgy","authors":[{"name":"Paramjot Singh","is_ca":true},{"name":"Deep Kamal Kaur Randhawa","is_ca":false},{"name":"Tarun","is_ca":true},{"name":"B.C. Choudhary","is_ca":false},{"name":"Gurleen Kaur Walia","is_ca":false},{"name":"Navjot Kaur","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03792128252011437,"gpt":0.2539399814307447,"spread":0.2160186989106303,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001914704,0.0003046563,0.0005181684,0.000134841,0.000383228,0.0006890679,0.0007322105,0.0005487459,0.001820806],"category_scores_gemma":[0.0003029301,0.000237231,0.0002682385,0.0001623472,0.0002777115,0.0004379059,0.000250759,0.0004471116,0.0002428269],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004194571,"about_ca_system_score_gemma":0.0002599752,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001003171,"about_ca_topic_score_gemma":0.001692376,"domain_scores_codex":[0.9998986,0.0000165647,0.000002108957,0.00001506825,0.00004747771,0.00002024586],"domain_scores_gemma":[0.999935,0.00003073096,0.000007837445,0.000008479504,0.00001191276,0.000005920009],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004796956,0.000227857,0.0008953803,0.001254553,0.00005527724,0.0006549399,0.0003564263,0.05435883,0.7626653,0.1561465,0.002657854,0.02024744],"study_design_scores_gemma":[0.00004405914,0.0003293097,0.0008629627,0.0000564295,0.00004435501,0.0001810674,0.0001607605,0.7342298,0.2456167,0.01145686,0.006982362,0.00003532464],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8672921,0.003838744,0.08255295,0.001147329,0.0001875852,0.0001439953,0.0003504494,0.0003595624,0.04412723],"genre_scores_gemma":[0.9705071,0.001414418,0.02231395,0.00009019973,0.00001692495,0.0000611026,0.00007231913,0.00004844874,0.005475698],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001820806,"threshold_uncertainty_score":0.006091177,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2005358628","doi":"10.1007/s00894-005-0238-9","title":"Dynamic conformational states of DNA containing T�T or BrdU�T mispaired bases: wobble H-bond pairing versus cross-strand inter-atomic contacts","year":2005,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":13,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Speed wobble; Wobble base pair; Duplex (building); Pairing; Chemistry; Base pair; Crystallography; Stereochemistry; Thymine; DNA; Physics; RNA; Transfer RNA; Biochemistry","authors":[{"name":"Tsvetan G. Gantchev","is_ca":true},{"name":"Sylvain Cecchini","is_ca":true},{"name":"Darel J. Hunting","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01434531602762805,"gpt":0.2785281160702939,"spread":0.2641828000426659,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001629392,0.0002099001,0.000222948,0.0002563286,0.0003950378,0.0005379902,0.00036239,0.0003219091,0.003865966],"category_scores_gemma":[0.0004556253,0.0002550006,0.0001907035,0.0002362369,0.0004788406,0.0007728526,0.0002219332,0.000387287,0.0001667645],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004055558,"about_ca_system_score_gemma":0.0003322354,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001642033,"about_ca_topic_score_gemma":0.002071235,"domain_scores_codex":[0.9999636,0.000004399818,0.000001303232,0.000009216256,0.000005791471,0.00001563661],"domain_scores_gemma":[0.9998394,0.00006117458,0.00002467894,0.00001695224,0.00001480565,0.00004302208],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00212491,0.0007090321,0.02172824,0.000210147,0.0001596897,0.001703491,0.001215563,0.4394226,0.4833052,0.02618749,0.00109777,0.02213576],"study_design_scores_gemma":[0.0001418537,0.0007096263,0.01615091,0.00002427886,0.00009609171,0.0002164236,0.0007285367,0.8908399,0.08161582,0.008094879,0.001307384,0.0000742617],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9974461,0.00004263081,0.001298632,0.00004244496,0.000004752584,0.000005219742,0.00003655141,0.00002285571,0.00110087],"genre_scores_gemma":[0.9994189,0.00003806553,0.0002402383,0.000006653701,0.000001685081,0.000004833617,0.00003706443,0.000005489107,0.0002470539],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003865966,"threshold_uncertainty_score":0.0129329,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2014349417","doi":"10.1007/s00894-013-1979-5","title":"Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins","year":2013,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Alcoholism and Thiamine Deficiency","field":"Medicine","cited_by":13,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Canadian Institutes of Health Research","keywords":"Thiamine; Chemistry; Docking (animal); Hydrogen bond; Cocrystal; Molecular dynamics; Pharmacophore; Ligand (biochemistry); Thiamine pyrophosphate; Stereochemistry; Biochemistry; Crystallography; Computational chemistry; Molecule; Enzyme; Cofactor; Receptor; Organic chemistry","authors":[{"name":"Nataraj Sekhar Pagadala","is_ca":true},{"name":"Trent C. Bjorndahl","is_ca":true},{"name":"N. S. Blinov","is_ca":true},{"name":"Andriy Kovalenko","is_ca":true},{"name":"David S. Wishart","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0428485845312145,"gpt":0.2731567021199869,"spread":0.2303081175887725,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002519901,0.0008936534,0.0009640837,0.0003185633,0.0009335117,0.000903137,0.001165327,0.0007087307,0.002781625],"category_scores_gemma":[0.0005089173,0.0002672159,0.0006202976,0.0003287231,0.0002693759,0.0004041778,0.0003491522,0.0008275711,0.0003275103],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007012653,"about_ca_system_score_gemma":0.0006378794,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01075294,"about_ca_topic_score_gemma":0.009683939,"domain_scores_codex":[0.9998286,0.00004265613,0.000006177009,0.00002418076,0.00005047832,0.00004778239],"domain_scores_gemma":[0.9998518,0.00005984284,0.00001698301,0.00001112582,0.00002528773,0.00003502513],"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":[0.005428894,0.001930885,0.02349956,0.0008539632,0.001368428,0.003458779,0.0007858207,0.5297655,0.3944656,0.009944347,0.00451993,0.02397822],"study_design_scores_gemma":[0.0002641935,0.0004616668,0.004686605,0.00002594233,0.0001404691,0.0002832005,0.0002376002,0.9582729,0.03355418,0.001083507,0.0009322116,0.00005760391],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9934228,0.0003207915,0.003948503,0.0001659673,0.00001739161,0.00001763867,0.0001734115,0.0001437705,0.001789722],"genre_scores_gemma":[0.9955502,0.0002986785,0.003038247,0.0000321847,0.000002953725,0.00001181654,0.0004574807,0.00003386923,0.0005746667],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01075294,"threshold_uncertainty_score":0.02138072,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4403083136","doi":"10.1007/s00894-024-06162-1","title":"Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities","year":2024,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":13,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Alliance de recherche numérique du Canada; Yunnan University; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; Canada Research Chairs","keywords":"Computational chemistry; Statistical physics; Computational biology; Computer science; Chemistry; Physics; Biology","authors":[{"name":"Yilin Zhao","is_ca":true},{"name":"Dongbo Zhao","is_ca":false},{"name":"Shubin Liu","is_ca":false},{"name":"Chunying Rong","is_ca":false},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005260089059874996,"gpt":0.220802580405113,"spread":0.215542491345238,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002251514,0.0004372792,0.0008375017,0.0009011144,0.0002932551,0.002303653,0.0007534831,0.001362724,0.001905695],"category_scores_gemma":[0.01977112,0.0003406266,0.0003536165,0.0007686957,0.001755362,0.006429433,0.0007228649,0.001879497,0.0007263923],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003926814,"about_ca_system_score_gemma":0.0005993047,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009256203,"about_ca_topic_score_gemma":0.0009850388,"domain_scores_codex":[0.9994211,0.0001875277,0.00002118268,0.0001489224,0.0001480645,0.00007318072],"domain_scores_gemma":[0.991416,0.005945053,0.0006635526,0.0009471612,0.000739758,0.0002884963],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.001487206,0.0006326706,0.08266551,0.001388106,0.001014553,0.0002866823,0.0003424638,0.2894883,0.02386122,0.2172321,0.02971078,0.3518904],"study_design_scores_gemma":[0.0001115163,0.0001883533,0.01673336,0.0001578647,0.0001410148,0.0001461049,0.0002195121,0.5029378,0.01152303,0.4633994,0.004326932,0.0001151487],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6831271,0.008191577,0.2724737,0.02066248,0.0007394656,0.00005928231,0.00240084,0.0007633052,0.01158223],"genre_scores_gemma":[0.9880177,0.001476879,0.008495644,0.0005206951,0.0003631075,0.00001882904,0.0003800824,0.00005584243,0.000671238],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002303653,"threshold_uncertainty_score":0.01190734,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2053459556","doi":"10.1007/s00894-008-0375-z","title":"Rational design of antithrombotic peptides to target the von Willebrand Factor (vWf) - GPIb integrin interaction","year":2008,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Platelet Disorders and Treatments","field":"Medicine","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia Hospital; Canadian Blood Services","funders":"","keywords":"Von Willebrand factor; Antithrombotic; Chemistry; Ristocetin; Peptide; Platelet; Integrin; Drug design; Biochemistry; Biology; Receptor; Medicine; Immunology","authors":[{"name":"Carlos del Carpio Munoz","is_ca":false},{"name":"William Campbell","is_ca":false},{"name":"Iren Constantinescu","is_ca":true},{"name":"Maria I.C. Gyöngyössy‐Issa","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.04795335855170935,"gpt":0.2905565823095059,"spread":0.2426032237577966,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002187848,0.0004901224,0.0005229161,0.0002116066,0.0002429983,0.0006680962,0.0004904813,0.0004050441,0.001260889],"category_scores_gemma":[0.0003480179,0.0002631347,0.0003135764,0.0001558732,0.0002268313,0.0003046145,0.0002417573,0.0007988928,0.0003491472],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004372675,"about_ca_system_score_gemma":0.0004455277,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004728215,"about_ca_topic_score_gemma":0.0009154507,"domain_scores_codex":[0.9998937,0.00002635463,0.000006611524,0.0000135921,0.00003012636,0.00002960684],"domain_scores_gemma":[0.9999461,0.00001434023,0.0000163629,0.00000299666,0.00000939963,0.00001085439],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002252187,0.0009864459,0.001218607,0.0005803277,0.0001445266,0.002481102,0.0001637817,0.1560465,0.7557054,0.01998759,0.002185487,0.05824799],"study_design_scores_gemma":[0.00228862,0.00425012,0.0009077892,0.0001160785,0.0002761336,0.001507561,0.0001674493,0.2465615,0.709519,0.005341796,0.02896746,0.00009656664],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.9286319,0.005513149,0.05449797,0.0007289564,0.0002418264,0.0005154297,0.0003567429,0.000234765,0.009279226],"genre_scores_gemma":[0.9673864,0.002759413,0.02751998,0.0002186856,0.00002376325,0.0001450325,0.0002780118,0.00002777318,0.00164093],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.001260889,"threshold_uncertainty_score":0.004218042,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1989121431","doi":"10.1007/s00894-004-0221-x","title":"Prediction of lower critical solution temperature of N-isopropylacrylamide–acrylic acid copolymer by an artificial neural network model","year":2004,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Hydrogels: synthesis, properties, applications","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"","keywords":"Lower critical solution temperature; Copolymer; Acrylic acid; Aqueous solution; Polymer chemistry; Ionic strength; Poly(N-isopropylacrylamide); Polymerization; Materials science; Polymer; Chemical engineering; Chemistry; Physical chemistry; Composite material","authors":[{"name":"Hakan Kayı","is_ca":false},{"name":"S. Ali Tuncel","is_ca":false},{"name":"Ali Elkamel","is_ca":true},{"name":"Erdoğan Alper","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02205296966308181,"gpt":0.2543097868725128,"spread":0.2322568172094309,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002374763,0.0003842791,0.0002595962,0.0003314837,0.0002047442,0.0002956601,0.0002984679,0.0005916178,0.0007690038],"category_scores_gemma":[0.0006721603,0.0002099484,0.0002803374,0.0001473701,0.0002619355,0.0004774361,0.000154203,0.0004009842,0.00009563499],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005476549,"about_ca_system_score_gemma":0.0004093214,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005279849,"about_ca_topic_score_gemma":0.004732352,"domain_scores_codex":[0.9999603,0.000006614828,0.00000215448,0.00001404777,0.000008739687,0.000008238042],"domain_scores_gemma":[0.999665,0.0002032175,0.00004757484,0.000009759373,0.00005977571,0.00001463525],"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":[0.00008152278,0.0000427378,0.001182115,0.00003573947,0.00001039527,0.00004093086,0.00001002647,0.9824885,0.0100492,0.0006532495,0.0001832266,0.005222409],"study_design_scores_gemma":[0.000001142499,0.000003512826,0.00008353559,5.394126e-7,9.989541e-7,8.718427e-7,4.339228e-7,0.9991974,0.0006496654,0.00005216328,0.00000890675,7.998252e-7],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8243452,0.0003949482,0.1701047,0.0002679608,0.00008544164,0.00003803988,0.0001027945,0.0002760763,0.004384979],"genre_scores_gemma":[0.9947507,0.00005489805,0.004447904,0.00001501554,0.000006538909,0.00001572612,0.00003700657,0.000009459005,0.0006627926],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005279849,"threshold_uncertainty_score":0.01049823,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3008785911","doi":"10.1007/s00894-020-4313-z","title":"Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study","year":2020,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Graphene research and applications","field":"Materials Science","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Concordia University","funders":"","keywords":"Silicene; Adsorption; Uric acid; Density functional theory; Materials science; Chemistry; Computational chemistry; Nanotechnology; Physical chemistry; Biochemistry","authors":[{"name":"Tarun Tarun","is_ca":true},{"name":"Deep Kamal Kaur Randhawa","is_ca":false},{"name":"Paramjot Singh","is_ca":true},{"name":"B.C. Choudhary","is_ca":false},{"name":"Gurleen Kaur Walia","is_ca":false},{"name":"Navjot Kaur","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.04062989163709102,"gpt":0.305145062561884,"spread":0.2645151709247929,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001345159,0.0004936928,0.000665455,0.0004290944,0.0006531009,0.000357125,0.0009023895,0.0007833955,0.005161146],"category_scores_gemma":[0.0002803791,0.0002265149,0.0005491977,0.0004187518,0.0002505281,0.0003276262,0.000282812,0.0003668331,0.0004251575],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005150194,"about_ca_system_score_gemma":0.0003566087,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006275793,"about_ca_topic_score_gemma":0.009361505,"domain_scores_codex":[0.9999042,0.00001028453,0.000003301353,0.00001044511,0.00003490152,0.00003686483],"domain_scores_gemma":[0.9998761,0.00005751483,0.000009971006,0.0000155234,0.00003017871,0.00001057746],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001594774,0.0007320202,0.009068501,0.002249985,0.0004157318,0.003270053,0.0004605235,0.3829329,0.4953249,0.0663882,0.005461079,0.03210134],"study_design_scores_gemma":[0.00007218299,0.0003470455,0.005733351,0.00005078552,0.00009152742,0.0001835041,0.0003019407,0.9326682,0.0554917,0.003366034,0.001656903,0.00003687308],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794663,0.0008783483,0.004940236,0.0002219588,0.00003955492,0.00002443279,0.000388897,0.0001086377,0.01393161],"genre_scores_gemma":[0.9973434,0.0002992924,0.0009481227,0.00003396235,0.000008263271,0.00002052195,0.0001805142,0.00001702787,0.001148907],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006275793,"threshold_uncertainty_score":0.01726574,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2085053352","doi":"10.1007/s00894-008-0314-z","title":"A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization","year":2008,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Phenothiazines and Benzothiazines Synthesis and Activities","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Aqueous solution; Chemistry; Aqueous medium; Computational chemistry; Organic chemistry","authors":[{"name":"Julieta Coro","is_ca":false},{"name":"Ramón A. Álvarez‐Puebla","is_ca":false},{"name":"Ana Montero","is_ca":false},{"name":"Margarita Suárez","is_ca":false},{"name":"Nazario Martı́n","is_ca":false},{"name":"Rolando Pérez","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03723850189566027,"gpt":0.2734854149881508,"spread":0.2362469130924905,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003323377,0.0004934608,0.0009071152,0.0005846502,0.0008470438,0.000802241,0.0009864019,0.001284322,0.006466672],"category_scores_gemma":[0.000789199,0.0004341233,0.0005210876,0.0006075473,0.0006157294,0.0005010312,0.0003514946,0.0008297592,0.0002812999],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009423255,"about_ca_system_score_gemma":0.001951423,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009823764,"about_ca_topic_score_gemma":0.01126665,"domain_scores_codex":[0.9999197,0.00002635199,0.000002718973,0.000008514672,0.00001962034,0.00002303619],"domain_scores_gemma":[0.9996523,0.0002471234,0.0000242022,0.00001775749,0.00003753761,0.00002112032],"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":[0.00008841391,0.00008259131,0.0003797297,0.00009179041,0.00002383298,0.0001072934,0.00003548162,0.9807664,0.001272336,0.01470144,0.000219233,0.002231406],"study_design_scores_gemma":[0.00006885631,0.00003927046,0.0001083454,0.00000602775,0.00001372813,0.000007064541,0.00002968426,0.9969708,0.0004585542,0.00207898,0.0002146139,0.000004038447],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9038476,0.0004947461,0.05371215,0.0009235066,0.00008322933,0.0001548401,0.0007409079,0.0002168089,0.03982626],"genre_scores_gemma":[0.9775235,0.000324965,0.01894876,0.0001138873,0.00002354964,0.0002353156,0.0002271194,0.00004896357,0.002553911],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009823764,"threshold_uncertainty_score":0.02163315,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2782817059","doi":"10.1007/s00894-017-3571-x","title":"A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta; Devon Energy (Canada); Natural Resources Canada","funders":"","keywords":"Chemistry; Denticity; Amide; Carboxylic acid; Ligand (biochemistry); Covalent bond; Stereochemistry; Medicinal chemistry; Photochemistry; Metal; Polymer chemistry; Organic chemistry","authors":[{"name":"Victor Hugo Malamace da Silva","is_ca":false},{"name":"Daniel Garcez Santos Quattrociocchi","is_ca":false},{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"José Walkimar de M. Carneiro","is_ca":false},{"name":"Leonardo Moreira da Costa","is_ca":false},{"name":"Gláucio B. Ferreira","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.06436259261347535,"gpt":0.3232234986768928,"spread":0.2588609060634174,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002079559,0.0005424049,0.0007491416,0.0004360126,0.0009065942,0.0004389995,0.001400829,0.001161958,0.01167408],"category_scores_gemma":[0.000412915,0.0003511427,0.0004845603,0.0004849568,0.0003852373,0.0004417809,0.0004167939,0.0005927879,0.0004964238],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008249076,"about_ca_system_score_gemma":0.0009185037,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01907024,"about_ca_topic_score_gemma":0.02478648,"domain_scores_codex":[0.999874,0.00002714039,0.000004023796,0.00001230388,0.00003220297,0.00005027551],"domain_scores_gemma":[0.9997266,0.0001547109,0.00002359486,0.00001856372,0.000041331,0.00003516304],"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":[0.001145293,0.0007661264,0.008073158,0.0009510495,0.0002848247,0.001474192,0.0003084536,0.8976017,0.02676358,0.0395415,0.01016929,0.01292083],"study_design_scores_gemma":[0.0001153707,0.0001839355,0.002713533,0.00002639166,0.00005409833,0.00007081909,0.000167349,0.9904924,0.003156279,0.001971325,0.001026607,0.00002191387],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9676265,0.0004745119,0.004832119,0.0005588302,0.00007005488,0.00004680197,0.0008110231,0.0001325637,0.02544769],"genre_scores_gemma":[0.9968231,0.000151169,0.0008863927,0.0001044287,0.00001340798,0.0000401644,0.0002251303,0.00002299479,0.001733211],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01907024,"threshold_uncertainty_score":0.03905368,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4385827941","doi":"10.1007/s00894-023-05688-0","title":"Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane","year":2023,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Cycloaddition; Nucleophile; Electrophile; Reactivity (psychology); Context (archaeology); Computation; Reaction mechanism; Computational chemistry; Basis set; Chemistry; Stationary point; Polarizable continuum model; Dichloromethane; Computer science; Solvent; Solvent effects; Density functional theory; Organic chemistry; Mathematics; Algorithm; Catalysis; Mathematical analysis","authors":[{"name":"Anas Ouled Aitouna","is_ca":false},{"name":"Ali Barhoumi","is_ca":false},{"name":"Habib El Alaoui El Abdallaoui","is_ca":false},{"name":"Noureddine Mazoir","is_ca":false},{"name":"Mohammed Elalaoui Belghiti","is_ca":true},{"name":"Asad Syed","is_ca":false},{"name":"Ali H. Bahkali","is_ca":false},{"name":"Meenakshi Verma","is_ca":false},{"name":"Abdellah Zeroual","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0124729673668261,"gpt":0.2258259583148024,"spread":0.2133529909479763,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001845507,0.0004215397,0.0001833426,0.0002755735,0.0002448164,0.000529965,0.0006454256,0.0003528989,0.005915607],"category_scores_gemma":[0.0003424772,0.0001953341,0.0002595806,0.0001975175,0.0002196772,0.0005837526,0.0002144528,0.0003792777,0.000687475],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003678598,"about_ca_system_score_gemma":0.0004676159,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001235079,"about_ca_topic_score_gemma":0.001743492,"domain_scores_codex":[0.9999361,0.000007893756,0.000002409968,0.00001850749,0.000009653609,0.0000254932],"domain_scores_gemma":[0.9999276,0.00002846365,0.0000157635,0.00001306725,0.000008330023,0.000006749797],"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":[0.0008945783,0.0002818367,0.007103192,0.0005327594,0.00004656885,0.001175359,0.0002016868,0.1087461,0.76842,0.07682636,0.001982639,0.03378898],"study_design_scores_gemma":[0.00009285882,0.0002234109,0.003358329,0.00001775014,0.00005458243,0.0003286603,0.0001079069,0.3962015,0.5811346,0.01428684,0.004137936,0.00005562676],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9508618,0.0005286563,0.03370514,0.0002900585,0.0000802937,0.00008382405,0.0004673467,0.0004017813,0.01358119],"genre_scores_gemma":[0.9951532,0.0002659153,0.002444189,0.00002133945,0.000004452813,0.00002680153,0.0001322648,0.0000223226,0.001929541],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005915607,"threshold_uncertainty_score":0.0197897,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2057610652","doi":"10.1007/s00894-005-0020-z","title":"Numerical treatment of two-center overlap integrals","year":2005,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Mathematical functions and polynomials","field":"Mathematics","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Slater integrals; Numerical integration; Bessel function; Order of integration (calculus); Trigonometric integral; Transformation (genetics); Quadrature (astronomy); Volume integral; Convergence (economics); Context (archaeology); Mathematics; Applied mathematics; Algorithm; Mathematical analysis; Physics; Integral equation; Chemistry","authors":[{"name":"Hassan Safouhi","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.06675412152201665,"gpt":0.3530952168603634,"spread":0.2863410953383467,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001159647,0.000596644,0.001330267,0.001103863,0.00157307,0.001651928,0.002271002,0.002138369,0.005109365],"category_scores_gemma":[0.004420821,0.0003966058,0.0005975168,0.00143584,0.001260334,0.001499185,0.001446733,0.001286284,0.0005521957],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001222204,"about_ca_system_score_gemma":0.001453586,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004495366,"about_ca_topic_score_gemma":0.004126413,"domain_scores_codex":[0.9994925,0.0001537215,0.00001992532,0.00003057252,0.0002161563,0.00008712649],"domain_scores_gemma":[0.9986519,0.0006378288,0.000085992,0.0001737926,0.0003297914,0.0001207623],"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":[0.0001806703,0.0001615825,0.000668079,0.0001492996,0.00003707685,0.0002952652,0.0002424385,0.569554,0.003026119,0.4081207,0.00211317,0.01545152],"study_design_scores_gemma":[0.0000144878,0.000004223728,0.00005064152,0.000006402093,0.000003040749,0.0000168537,0.00001916499,0.986357,0.0004154868,0.0127009,0.0004052146,0.000006566928],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2504588,0.001212642,0.6558113,0.001458154,0.0005979058,0.0001747109,0.0002243504,0.0009781072,0.08908404],"genre_scores_gemma":[0.8907115,0.0003113585,0.09864414,0.0001999645,0.0001194332,0.0001905995,0.0001408248,0.0004089574,0.009273211],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005109365,"threshold_uncertainty_score":0.01709253,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2010331070","doi":"10.1007/s00894-005-0030-x","title":"Ab initio construction of all-atom loop conformations","year":2005,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Genome Atlantic","keywords":"Dihedral angle; Ab initio; Loop (graph theory); Atom (system on chip); Force field (fiction); Root mean square; Chemistry; Chain (unit); Computational chemistry; Molecule; Mathematics; Computer science; Physics; Hydrogen bond; Combinatorics","authors":[{"name":"Haiyan Jiang","is_ca":true},{"name":"Christian Blouin","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01045934543760428,"gpt":0.2521257756775619,"spread":0.2416664302399577,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004212481,0.0006039569,0.0009124224,0.0006212419,0.00131879,0.0009253236,0.001523942,0.0008926946,0.005049049],"category_scores_gemma":[0.001178844,0.0007004681,0.0005314015,0.0006911403,0.0003582137,0.0006671743,0.0004441661,0.00134752,0.0005476588],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007864843,"about_ca_system_score_gemma":0.001920667,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003871546,"about_ca_topic_score_gemma":0.006293825,"domain_scores_codex":[0.9998411,0.00003986422,0.000005355967,0.00002190514,0.00005797622,0.00003380475],"domain_scores_gemma":[0.9997186,0.0000996731,0.00001627229,0.00005297391,0.00008591556,0.00002653235],"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":[0.0004278914,0.0002567822,0.001624251,0.000300331,0.00007022513,0.0005004514,0.0003395518,0.8838398,0.01852017,0.05265743,0.002803431,0.03865952],"study_design_scores_gemma":[0.00007496434,0.00004615843,0.0002027122,0.00001294695,0.00001411288,0.00002491557,0.00006353368,0.9873257,0.005373881,0.005920194,0.0009282312,0.00001262439],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7417015,0.0003765751,0.2272674,0.0003439773,0.0001207974,0.0003310392,0.001971433,0.002755325,0.02513191],"genre_scores_gemma":[0.858807,0.0001859789,0.1379854,0.00005383268,0.00001194443,0.0002345767,0.001041339,0.0003769741,0.001302868],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005049049,"threshold_uncertainty_score":0.01689076,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2082372579","doi":"10.1007/s00894-005-0255-8","title":"Force field impact and spin-probe modeling in molecular dynamics simulations of spin-labeled T4 lysozyme","year":2005,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Electron Spin Resonance Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":11,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Biotechnology Research Institute","funders":"National Science Foundation","keywords":"Molecular dynamics; Force field (fiction); Chemistry; Electron paramagnetic resonance; Sampling (signal processing); Spin (aerodynamics); Site-directed spin labeling; Field (mathematics); Molecular physics; Statistical physics; Chemical physics; Computational chemistry; Nuclear magnetic resonance; Physics; Optics; Thermodynamics; Quantum mechanics; Mathematics","authors":[{"name":"Ileana Stoica","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.011330299928605,"gpt":0.3040321651431946,"spread":0.2927018652145896,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007361788,0.0007320896,0.000972454,0.0007197637,0.001679576,0.001058369,0.001798754,0.001952827,0.004028795],"category_scores_gemma":[0.002812237,0.0006383967,0.0005541745,0.0007867425,0.0008780149,0.0008444645,0.000652457,0.001386087,0.000246636],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00235084,"about_ca_system_score_gemma":0.002396643,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02894116,"about_ca_topic_score_gemma":0.02000596,"domain_scores_codex":[0.9997366,0.00008753868,0.000008857261,0.00002391577,0.0000707679,0.00007228724],"domain_scores_gemma":[0.9989356,0.0006615579,0.0000643812,0.00005266269,0.0001450555,0.0001407174],"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":[0.000328387,0.0002639263,0.001735395,0.00005184547,0.00004768827,0.000229158,0.0001813534,0.9831489,0.003350672,0.006356664,0.0006085847,0.003697445],"study_design_scores_gemma":[0.00004134967,0.00003220389,0.0002155281,0.000003659692,0.000005199428,0.000004181245,0.00002721807,0.9986827,0.000604426,0.0002649835,0.0001134939,0.000005173879],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9779949,0.0001403839,0.01186637,0.0006108353,0.00007555864,0.00008542409,0.0002528523,0.0002470876,0.008726548],"genre_scores_gemma":[0.9912028,0.00009141616,0.006854849,0.0001205794,0.00002296869,0.0001364195,0.0002324583,0.0001549923,0.001183664],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02894116,"threshold_uncertainty_score":0.05754542,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4383187069","doi":"10.1007/s00894-023-05618-0","title":"Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance","year":2023,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":11,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Detonation; Density functional theory; Fluorine; Detonation velocity; Sensitivity (control systems); Standard enthalpy of formation; Gaussian; Computational chemistry; Chemistry; Potential energy surface; Materials science; Thermodynamics; Molecule; Physical chemistry; Explosive material; Physics; Organic chemistry","authors":[{"name":"Jing Yang","is_ca":false},{"name":"Tiantian Bai","is_ca":false},{"name":"Junxia Guan","is_ca":false},{"name":"Minbei Li","is_ca":true},{"name":"Ziyu Zhen","is_ca":true},{"name":"Xiangyi Dong","is_ca":true},{"name":"Yahui Wang","is_ca":false},{"name":"Yu Wang","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01545710775600535,"gpt":0.2104153179835947,"spread":0.1949582102275894,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003159028,0.000339344,0.000558817,0.0003850792,0.0006256122,0.0009570756,0.0006392237,0.001114847,0.00248141],"category_scores_gemma":[0.0008011834,0.0002214675,0.0003243536,0.0004167453,0.0004632937,0.001032698,0.0003295662,0.0005704815,0.0001721692],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007005048,"about_ca_system_score_gemma":0.0004006044,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002546814,"about_ca_topic_score_gemma":0.005038644,"domain_scores_codex":[0.9999171,0.00001544789,0.000002677828,0.000008679921,0.00002665666,0.00002943801],"domain_scores_gemma":[0.999779,0.0001334222,0.0000249023,0.00001619245,0.00002707084,0.00001938894],"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":[0.001233902,0.0004245679,0.003662681,0.0005565515,0.00008070611,0.000558705,0.0001841583,0.9098852,0.02354148,0.03795029,0.001544114,0.02037759],"study_design_scores_gemma":[0.0001456116,0.0003923991,0.001441759,0.00003352945,0.00004584747,0.0000810319,0.0001112697,0.9841567,0.009282015,0.003028602,0.001263338,0.00001799472],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9817171,0.001291234,0.003564551,0.0003696521,0.00002953389,0.00001948171,0.0001604292,0.00004070374,0.01280739],"genre_scores_gemma":[0.9972748,0.0003284483,0.001434659,0.00003050847,0.000005144333,0.00001016307,0.00005476864,0.00001021109,0.000851284],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002546814,"threshold_uncertainty_score":0.008301139,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}