{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":35,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":35,"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":"db969b2f1895","filters":{"venue":"Molecular Simulation"}},"results":[{"id":"W2071015202","doi":"10.1080/08927020903483270","title":"Part 3. Theoretical study on some amino acids and their potential activity as corrosion inhibitors for mild steel in HCl","year":2010,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Corrosion Behavior and Inhibition","field":"Materials Science","cited_by":65,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":false,"ca_venue":false,"about_ca":true},"ca_institutions":"","funders":"","keywords":"Chemistry; Aspartic acid; Asparagine; Nucleophile; Electrophile; MNDO; Glutamic acid; Computational chemistry; Glutamine; Amino acid; Organic chemistry; Molecule; Catalysis; Biochemistry","authors":[{"name":"N. Eddy","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01369579165098621,"gpt":0.2855893962885105,"spread":0.2718936046375243,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003057469,0.0004614118,0.000472788,0.0005139443,0.000416624,0.0003809907,0.0006205527,0.0005859818,0.004901741],"category_scores_gemma":[0.000432474,0.0001288054,0.0008128409,0.0002832602,0.000518985,0.0003407479,0.0002920564,0.0002638368,0.0003432612],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000394868,"about_ca_system_score_gemma":0.0003824275,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004448076,"about_ca_topic_score_gemma":0.001840727,"domain_scores_codex":[0.9999311,0.00002108863,0.000002095604,0.000005996164,0.00002191363,0.00001775125],"domain_scores_gemma":[0.9998397,0.00009455309,0.00001642715,0.00001375249,0.00002827014,0.000007356913],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006354896,0.00006607373,0.001064555,0.0003399973,0.00003840566,0.0002977644,0.00007869583,0.9122238,0.007955103,0.07080599,0.0006510058,0.006415045],"study_design_scores_gemma":[0.00001061777,0.00005214967,0.0006370221,0.00001115438,0.000009455092,0.00002266254,0.00003218797,0.9896799,0.001224914,0.007583638,0.0007306932,0.000005554689],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7822508,0.003555493,0.1306032,0.000854919,0.0001311166,0.0001190407,0.0004938081,0.000170987,0.08182073],"genre_scores_gemma":[0.9860039,0.0008422183,0.005107394,0.00008126254,0.00004305855,0.00008392281,0.0001277223,0.00002883678,0.007681591],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004901741,"threshold_uncertainty_score":0.01639795,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2954157033","doi":"10.1080/08927022.2019.1632448","title":"Predicting CO<sub>2</sub> adsorption and reactivity on transition metal surfaces using popular density functional theory methods","year":2019,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":49,"is_retracted":false,"has_abstract":true,"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; National Supercomputing Centre Singapore; National Research Foundation; Western Canada Research Grid; Nanyang Technological University; National Research Foundation Singapore; Compute Canada","keywords":"Adsorption; Density functional theory; Chemistry; Molecule; Thermodynamics; Binding energy; Work (physics); Phase (matter); Reactivity (psychology); Physical chemistry; Metal; Computational chemistry; Atomic physics; Organic chemistry; Physics","authors":[{"name":"Ojus Mohan","is_ca":false},{"name":"Quang Thang Trịnh","is_ca":false},{"name":"Arghya Banerjee","is_ca":false},{"name":"Samir H. Mushrif","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0205713507866011,"gpt":0.2933212746098626,"spread":0.2727499238232615,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002623989,0.0007881171,0.0004760673,0.0004661965,0.0004552492,0.0005582918,0.0008497782,0.001282533,0.001683617],"category_scores_gemma":[0.0006611389,0.0002604865,0.0004495939,0.0005596877,0.0003046296,0.0004771604,0.0002247065,0.0004326853,0.0003684539],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007803984,"about_ca_system_score_gemma":0.0006282045,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005302883,"about_ca_topic_score_gemma":0.005255051,"domain_scores_codex":[0.9998995,0.00002471877,0.000003192231,0.0000113833,0.00003990113,0.00002121873],"domain_scores_gemma":[0.999718,0.0001784103,0.00001649155,0.00002403376,0.00004902204,0.00001412427],"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":[0.00009151578,0.0001160686,0.00254215,0.0002499499,0.00008306574,0.0001622086,0.00005192879,0.9653438,0.01402364,0.006623349,0.000818247,0.009894197],"study_design_scores_gemma":[0.000003674538,0.00001289489,0.0003000768,0.000003014176,0.000003580921,0.00001064256,0.00001037034,0.9958771,0.003092132,0.0004575812,0.0002253663,0.000003432459],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.8877741,0.00119209,0.09344917,0.0004284565,0.00007571203,0.00007094027,0.000832809,0.0009846298,0.01519206],"genre_scores_gemma":[0.9765742,0.0003564968,0.02061557,0.00005623846,0.00001432608,0.0001191287,0.0005413257,0.0001221438,0.001600633],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.005302883,"threshold_uncertainty_score":0.010544,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2594160341","doi":"10.1080/08927022.2017.1295456","title":"Simulations of hydrogen gas in clathrate hydrates","year":2017,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":35,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Research Council Canada; University of Ottawa","funders":"Consiglio Nazionale delle Ricerche","keywords":"Clathrate hydrate; Hydrogen storage; Hydrogen; Hydrate; Chemical physics; Chemistry; Molecular dynamics; Computational chemistry; Organic chemistry","authors":[{"name":"Saman Alavi","is_ca":true},{"name":"John A. Ripmeester","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01310038339009981,"gpt":0.2668013802266106,"spread":0.2537009968365108,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003311826,0.0003870377,0.0007189551,0.000392617,0.0006068277,0.000672531,0.0009076123,0.0008828898,0.002559098],"category_scores_gemma":[0.001309735,0.0003447966,0.0006136923,0.0005210224,0.0006398491,0.0005646467,0.0006443801,0.0005646707,0.0002278292],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008488031,"about_ca_system_score_gemma":0.001244963,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01049008,"about_ca_topic_score_gemma":0.006899736,"domain_scores_codex":[0.9998724,0.00003794045,0.000006844299,0.00001416365,0.00004102145,0.00002766089],"domain_scores_gemma":[0.9995996,0.0002522078,0.00002831431,0.00002407663,0.00005477708,0.00004094757],"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":[0.00008519418,0.00003062203,0.001433603,0.00007609596,0.0000354508,0.00007404869,0.0000595923,0.9808607,0.001407271,0.01355105,0.0004528175,0.00193351],"study_design_scores_gemma":[0.00001947247,0.00001043202,0.0002121262,0.000008218676,0.000004001614,0.000006605132,0.00001646105,0.9965834,0.000464017,0.001763339,0.0009079031,0.00000406937],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8746598,0.00178103,0.08025982,0.001270566,0.0002355544,0.0001817297,0.002262445,0.0005615019,0.03878764],"genre_scores_gemma":[0.9646794,0.0008755776,0.02818198,0.0001927035,0.00004636127,0.0002818239,0.001526873,0.0001419241,0.004073374],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01049008,"threshold_uncertainty_score":0.02085805,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2001360027","doi":"10.1080/08927020802411711","title":"Multiscale modelling of asphaltene disaggregation","year":2008,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"National Research Council Canada","keywords":"Solvation; Asphaltene; Chemistry; Thermodynamics; Molecular dynamics; Density functional theory; Implicit solvation; Computational chemistry; Mulliken population analysis; Physical chemistry; Chemical physics; Solvent; Organic chemistry; Physics","authors":[{"name":"Stanislav R. Stoyanov","is_ca":true},{"name":"Sergey Gusarov","is_ca":true},{"name":"Andriy Kovalenko","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02813859909024341,"gpt":0.2515036407543932,"spread":0.2233650416641498,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001435544,0.0004000602,0.0005714379,0.0003301839,0.0002321776,0.0006842916,0.0007130179,0.001060351,0.001034408],"category_scores_gemma":[0.0004881369,0.0002551988,0.0007961956,0.0002632243,0.0004851843,0.0005576076,0.0005933521,0.0005154308,0.0001456837],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005694225,"about_ca_system_score_gemma":0.0004202578,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004851141,"about_ca_topic_score_gemma":0.002929622,"domain_scores_codex":[0.9999088,0.00001570232,0.000005955182,0.00002237739,0.00002490855,0.00002218323],"domain_scores_gemma":[0.9998462,0.00005107746,0.00003359406,0.0000185734,0.00002096547,0.00002945679],"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":[0.00002432182,0.00003175842,0.0008593556,0.0000340912,0.00003100011,0.0001297181,0.00004156913,0.9662646,0.02477128,0.005851983,0.0001364293,0.001823894],"study_design_scores_gemma":[0.000002074729,0.000006999806,0.0002735215,0.000001020179,0.000003332274,0.000007609711,0.000003444372,0.9982962,0.0006561693,0.0006136856,0.0001327186,0.000003127904],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7930658,0.0004969037,0.1989891,0.0002702045,0.00005282825,0.00005619828,0.0004315886,0.0003210121,0.006316371],"genre_scores_gemma":[0.9843439,0.0002513893,0.01375252,0.00002988952,0.00001564016,0.0000580822,0.0001547961,0.0000478342,0.001345971],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004851141,"threshold_uncertainty_score":0.00964582,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2050484609","doi":"10.1080/08927020601013817","title":"Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials","year":2006,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Calcium Carbonate Crystallization and Inhibition","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Trinity College","funders":"Natural Environment Research Council; Sight Research UK","keywords":"Amorphous solid; Molecular dynamics; Magnesium; Adsorption; Molecule; Nanoparticle; Chemical physics; Calcium carbonate; Oxide; Carbonate; Chemical engineering; Materials science; Reactivity (psychology); Chemistry; Inorganic chemistry; Nanotechnology; Computational chemistry; Crystallography; Physical chemistry; Organic chemistry","authors":[{"name":"Dino Spagnoli","is_ca":false},{"name":"A. Marmier","is_ca":false},{"name":"Stephen C. Parker","is_ca":false},{"name":"Dean C. Sayle","is_ca":false},{"name":"Graeme W. Watson","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00509537311956829,"gpt":0.2415532090971375,"spread":0.2364578359775692,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006477,0.0007101883,0.0007204463,0.0004379009,0.0006827534,0.001022619,0.002000076,0.0009514508,0.01263975],"category_scores_gemma":[0.002194677,0.0005372152,0.0006252049,0.000497346,0.0004965859,0.0008996088,0.001025053,0.001807716,0.001447159],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00162227,"about_ca_system_score_gemma":0.001273953,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006137327,"about_ca_topic_score_gemma":0.005769793,"domain_scores_codex":[0.9997695,0.0000583597,0.00001767507,0.00003217766,0.00009132514,0.00003098329],"domain_scores_gemma":[0.9989282,0.0005698642,0.00006217647,0.0001828776,0.0001781031,0.00007870238],"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":[0.001365194,0.000611292,0.007737185,0.00118936,0.0004322022,0.0008283837,0.0005497658,0.6398785,0.03832548,0.1398855,0.03459812,0.1345991],"study_design_scores_gemma":[0.0001191465,0.00003675387,0.0002857157,0.00001820953,0.00001346924,0.00003976448,0.00001266011,0.969708,0.00761193,0.005003751,0.01712996,0.00002068379],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.14027,0.0005980573,0.764834,0.0009911415,0.0005816921,0.0007653568,0.005303785,0.03200082,0.05465509],"genre_scores_gemma":[0.4010074,0.0007313841,0.5733377,0.0005550038,0.0001089842,0.002626665,0.003455738,0.007477989,0.01069912],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01263975,"threshold_uncertainty_score":0.04228413,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1908058876","doi":"10.1080/08927022.2012.738296","title":"Normal modes of Au<sub>25</sub>(SCH<sub>3</sub>)<sub>18</sub><sup>−</sup>, Ag<sub>12</sub>Au<sub>13</sub>(SCH<sub>3</sub>)<sub>18</sub><sup>−</sup>and Ag<sub>25</sub>(SCH<sub>3</sub>)<sub>18</sub><sup>−</sup>clusters","year":2013,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Nanocluster Synthesis and Applications","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Division of Materials Research; University of Toronto; National Science Foundation","keywords":"Physics; Density functional theory; Spectral line; Cluster (spacecraft); Atomic physics; Infrared spectroscopy; Chemistry; Crystallography; Quantum mechanics","authors":[{"name":"Alfredo Tlahuice‐Flores","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01530662229218844,"gpt":0.2349024806601648,"spread":0.2195958583679763,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001230118,0.0001817283,0.0001722037,0.0002932302,0.0003238849,0.0002367671,0.0005946137,0.0003582284,0.003794313],"category_scores_gemma":[0.000210789,0.0001382967,0.0002062857,0.0001954094,0.0004693056,0.0002343428,0.0001969928,0.0002303938,0.0002294253],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007882047,"about_ca_system_score_gemma":0.0005229149,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009778204,"about_ca_topic_score_gemma":0.007759578,"domain_scores_codex":[0.999957,0.000006385235,0.000001448785,0.000005952766,0.00001751009,0.00001177419],"domain_scores_gemma":[0.999948,0.000017281,0.000006372846,0.0000063631,0.00001348091,0.000008544866],"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":[0.0002462726,0.0001127008,0.006010118,0.0002861548,0.00004081882,0.0002831353,0.0004696625,0.8262831,0.0736089,0.07918534,0.002171801,0.01130192],"study_design_scores_gemma":[0.00001707405,0.00004616204,0.004030862,0.000008025273,0.000007125175,0.00004544897,0.0001568512,0.9817354,0.008107821,0.004574022,0.001256609,0.00001462945],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9848955,0.0001168182,0.005540031,0.0001135004,0.00001283467,0.00001605076,0.0002250345,0.00004943342,0.009030838],"genre_scores_gemma":[0.9941123,0.00006779495,0.003027007,0.00001542914,0.000002620588,0.00001929329,0.0002438084,0.00002432638,0.002487431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009778204,"threshold_uncertainty_score":0.01944256,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2563939829","doi":"10.1080/08927022.2016.1244607","title":"Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble","year":2016,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":21,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada; Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Defence Research and Development Canada","keywords":"Monte Carlo method; Statistical physics; Computation; Component (thermodynamics); Thermodynamics; Non-equilibrium thermodynamics; Canonical ensemble; Physics; Mathematics; Algorithm; Statistics","authors":[{"name":"Ali Poursaeidesfahani","is_ca":false},{"name":"Ahmadreza Rahbari","is_ca":false},{"name":"Ariana Torres‐Knoop","is_ca":false},{"name":"David Dubbeldam","is_ca":false},{"name":"Thijs J. H. Vlugt","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01124480648618577,"gpt":0.2217859730935699,"spread":0.2105411666073842,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007349612,0.0004427109,0.0005783362,0.0006507303,0.0005268478,0.0006410436,0.0009611328,0.0008510262,0.001792296],"category_scores_gemma":[0.002522008,0.0002970471,0.0003785861,0.000696619,0.0007360434,0.001113233,0.0005646567,0.0006825273,0.000237433],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007759269,"about_ca_system_score_gemma":0.001068706,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005528649,"about_ca_topic_score_gemma":0.004004947,"domain_scores_codex":[0.9997069,0.00006398428,0.00001321239,0.00003939521,0.0001288384,0.00004757248],"domain_scores_gemma":[0.9993733,0.0003480933,0.00004138975,0.00008212814,0.0001142949,0.00004098361],"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":[0.00007128419,0.00005126159,0.001733986,0.00007206273,0.00003410715,0.000160217,0.00007364497,0.8899528,0.007665077,0.08490353,0.0006674206,0.01461455],"study_design_scores_gemma":[0.000004743836,0.000006472538,0.0002511051,0.00000272228,0.000002213063,0.00001390142,0.000004811936,0.9922336,0.001175308,0.0059396,0.0003598426,0.000005680758],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1946243,0.0002984706,0.795539,0.0001564425,0.00007320409,0.00009764507,0.0002580377,0.000671291,0.008281666],"genre_scores_gemma":[0.8122479,0.000215983,0.1842436,0.00007813538,0.00003714006,0.0002772848,0.0005600198,0.0002378636,0.002102037],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005528649,"threshold_uncertainty_score":0.01099294,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2047651019","doi":"10.1080/08927022.2012.700486","title":"Generalised canonical–isokinetic ensemble: speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation","year":2012,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; Molecular dynamics; Chemistry; Extrapolation; Potential of mean force; Computational chemistry; Dipeptide; Statistical physics; Molecule; Physics; Mathematics; Mathematical analysis","authors":[{"name":"I. P. Omelyan","is_ca":true},{"name":"Andriy Kovalenko","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007346335788335535,"gpt":0.2426566014250103,"spread":0.2353102656366747,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008136972,0.0004204433,0.000664315,0.000393332,0.0003299202,0.0004705902,0.001262501,0.0006198747,0.001049388],"category_scores_gemma":[0.001502698,0.0002674484,0.0006598819,0.0003661807,0.0006534511,0.0008861203,0.0009930151,0.001030239,0.0002782299],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004115704,"about_ca_system_score_gemma":0.00089878,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003328623,"about_ca_topic_score_gemma":0.003319847,"domain_scores_codex":[0.9997039,0.0001010009,0.00001230663,0.00003346874,0.0001204494,0.00002879564],"domain_scores_gemma":[0.9995708,0.0001077851,0.00002905955,0.0001179158,0.0001233837,0.00005108102],"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":[0.00005913934,0.00005707522,0.001363855,0.000075171,0.00005065291,0.0001055426,0.0001211054,0.8877597,0.01323474,0.0543135,0.0008178783,0.04204159],"study_design_scores_gemma":[0.000003278783,0.000007489415,0.000038628,0.000001126305,0.000001428674,0.000004800384,0.000001484743,0.9974096,0.0005499038,0.001572688,0.0004059304,0.000003667002],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04368802,0.0002323671,0.9535609,0.0001631281,0.00007110254,0.00004158756,0.00004292427,0.0003928514,0.001807025],"genre_scores_gemma":[0.4805479,0.0003698421,0.5168958,0.0001155634,0.00006669674,0.0002181858,0.00018337,0.0003561699,0.001246344],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003328623,"threshold_uncertainty_score":0.0066185,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4392986526","doi":"10.1080/08927022.2024.2328729","title":"Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary","year":2024,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Microstructure and mechanical properties","field":"Materials Science","cited_by":18,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"Science for Equity, Empowerment and Development Division","keywords":"Materials science; Grain boundary; Strain rate; Ultimate tensile strength; Arrhenius equation; Nucleation; Atmospheric temperature range; Deformation (meteorology); Metallurgy; Composite material; Thermodynamics; Microstructure; Kinetics; Classical mechanics","authors":[{"name":"T. Lachana Dora","is_ca":false},{"name":"Sandeep Kumar Singh","is_ca":true},{"name":"Kriti","is_ca":false},{"name":"Radha Raman Mishra","is_ca":false},{"name":"Akarsh Verma","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005420633038663066,"gpt":0.212048715154178,"spread":0.2066280821155149,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001893928,0.0003100271,0.0002968354,0.0002133537,0.0002451889,0.0004133455,0.0004013175,0.0004057345,0.001183642],"category_scores_gemma":[0.000709185,0.0002074311,0.0002816778,0.000297936,0.0003004725,0.0002656215,0.0001637967,0.000290894,0.0001289437],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003503628,"about_ca_system_score_gemma":0.0003461775,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004190535,"about_ca_topic_score_gemma":0.004153204,"domain_scores_codex":[0.9999232,0.00001317401,0.000006023565,0.00001229245,0.00002303401,0.00002220377],"domain_scores_gemma":[0.9997683,0.0001149956,0.00003118664,0.00002518104,0.00004441613,0.00001586664],"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":[0.0005998048,0.0002300876,0.01358263,0.000184955,0.00008211791,0.0003886802,0.0002160955,0.8805062,0.09402398,0.001802065,0.0003571139,0.008026325],"study_design_scores_gemma":[0.0000226578,0.000260785,0.006946172,0.00001377506,0.00002293573,0.00004491484,0.0001022113,0.9608004,0.03107846,0.0002422658,0.0004429914,0.00002239637],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9975275,0.0000746229,0.0007383872,0.00003282129,0.000006784324,0.000006963713,0.0001258998,0.0000389868,0.001448],"genre_scores_gemma":[0.9988709,0.00005362635,0.0006708166,0.000007198532,0.000001407987,0.00001019644,0.0001326754,0.00001676529,0.0002363295],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004190535,"threshold_uncertainty_score":0.008332312,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1963786353","doi":"10.1080/08927020903483296","title":"Self-assembly of alternating copolymers and the role of hydrophobic interactions: characterisation by molecular modelling","year":2010,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Electrostatics and Colloid Interactions","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Royal Military College of Canada","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Copolymer; Maleic anhydride; Amphiphile; Polymer; Ab initio; Aqueous solution; Chemistry; Polymer chemistry; Molecular dynamics; Materials science; Polymer science; Computational chemistry; Organic chemistry","authors":[{"name":"Anita S.W. Chan","is_ca":true},{"name":"Michael N. Groves","is_ca":true},{"name":"Cecile Malardier‐Jugroot","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002779870386603391,"gpt":0.2273129836690309,"spread":0.2245331132824275,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002234174,0.0002969656,0.0003224184,0.0002277015,0.0001865528,0.0002803518,0.0002281283,0.0004284201,0.0007205166],"category_scores_gemma":[0.0004084574,0.0001825122,0.000231352,0.0002356143,0.0002010557,0.000344623,0.0001178651,0.000329836,0.0002306782],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002692917,"about_ca_system_score_gemma":0.0002805986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009563642,"about_ca_topic_score_gemma":0.0007581782,"domain_scores_codex":[0.9999212,0.00001519445,0.000005374587,0.00001139744,0.00003603772,0.0000107967],"domain_scores_gemma":[0.9998753,0.0000620518,0.00002509675,0.00001326293,0.00001643598,0.000007763363],"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":[0.0001273341,0.00015407,0.001319024,0.0002005359,0.00002224856,0.0001670742,0.0001328072,0.3267789,0.6577921,0.002887344,0.00008369121,0.01033487],"study_design_scores_gemma":[0.00002485596,0.0001594,0.001475031,0.00001204862,0.00001446986,0.0000712552,0.00002746468,0.8381277,0.1575455,0.0005345563,0.001994747,0.00001292949],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9699563,0.0005470297,0.02740786,0.000065122,0.00001019993,0.00004876725,0.0001667023,0.00008655572,0.001711549],"genre_scores_gemma":[0.9771598,0.000652873,0.02079476,0.000007895982,0.000003964137,0.00007639329,0.0002411735,0.00002368771,0.001039445],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009563642,"threshold_uncertainty_score":0.002410412,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3082191173","doi":"10.1080/08927022.2020.1809658","title":"A ReaxFF molecular dynamics study on the mechanism and the typical pyrolysis gases in the pyrolysis process of Longkou oil shale kerogen","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Hydrocarbon exploration and reservoir analysis","field":"Engineering","cited_by":16,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Science Foundation of Beijing Municipality; National Natural Science Foundation of China","keywords":"ReaxFF; Kerogen; Oil shale; Pyrolysis; Shale oil extraction; Oil shale gas; Shale oil; Shell in situ conversion process; Chemistry; Petroleum engineering; Chemical engineering; Molecular dynamics; Organic chemistry; Geology; Source rock; Computational chemistry","authors":[{"name":"Zhijun Zhang","is_ca":false},{"name":"Liting Guo","is_ca":false},{"name":"Hanyu Zhang","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01276210578958454,"gpt":0.2409456030189673,"spread":0.2281834972293828,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001801154,0.0003677187,0.0003432239,0.0002302361,0.0006049633,0.0002140473,0.0005019231,0.0004911782,0.001626493],"category_scores_gemma":[0.0003206062,0.0001831684,0.0003671647,0.0002872906,0.0002524802,0.0005643966,0.0001694676,0.0004418664,0.0001165498],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000452675,"about_ca_system_score_gemma":0.0007601815,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007576323,"about_ca_topic_score_gemma":0.004166632,"domain_scores_codex":[0.9999503,0.000008316907,0.000001446233,0.000008927864,0.00001619772,0.00001483537],"domain_scores_gemma":[0.9999231,0.00002931109,0.000007443602,0.000008251724,0.0000220128,0.000009919688],"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":[0.0002553589,0.0002449851,0.00780918,0.0003012357,0.00007546486,0.000752769,0.0004389343,0.8583188,0.09962484,0.01773781,0.0008469261,0.01359375],"study_design_scores_gemma":[0.00002748174,0.00007713077,0.001887087,0.00000757359,0.00001013448,0.00005183552,0.00004767067,0.9859779,0.01039866,0.0006288003,0.0008718226,0.000013984],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9745368,0.0002979563,0.0198458,0.000190223,0.00001833615,0.00004066369,0.0002851803,0.0001242825,0.004660768],"genre_scores_gemma":[0.986146,0.0003505161,0.01201497,0.00002097036,0.000005136803,0.00005873044,0.0002993252,0.00002815731,0.001076163],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007576323,"threshold_uncertainty_score":0.01506442,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2992594808","doi":"10.1080/08927022.2019.1697439","title":"The effect of many-body potential type and parameterisation on the accuracy of predicting mechanical properties of aluminium using molecular dynamics","year":2019,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Microstructure and mechanical properties","field":"Materials Science","cited_by":12,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Embedded atom model; ReaxFF; Interatomic potential; Molecular dynamics; Aluminium; Force field (fiction); Materials science; Atom (system on chip); Atomic units; Ultimate tensile strength; Thermodynamics; Chemistry; Computational chemistry; Metallurgy; Physics","authors":[{"name":"Sabir Subedi","is_ca":true},{"name":"Liam S. Morrissey","is_ca":true},{"name":"Stephen M. Handrigan","is_ca":true},{"name":"Sam Nakhla","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01081679685091625,"gpt":0.2447178544913293,"spread":0.2339010576404131,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001999102,0.0006141713,0.0005593235,0.0006073737,0.000522243,0.0007119801,0.001048874,0.0009798468,0.0007637696],"category_scores_gemma":[0.00832504,0.0003766081,0.0004876734,0.0004532412,0.0004959601,0.001192328,0.000523076,0.001090267,0.0001747222],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004637058,"about_ca_system_score_gemma":0.0006231591,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003574359,"about_ca_topic_score_gemma":0.004033742,"domain_scores_codex":[0.9992436,0.0002919865,0.00006856189,0.0000771042,0.0002726586,0.00004601596],"domain_scores_gemma":[0.9959697,0.002835211,0.0002247003,0.0005626506,0.0003563045,0.0000514592],"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":[0.0002619019,0.0001166321,0.01061158,0.0003799303,0.0001696047,0.0002356997,0.0002185892,0.9096302,0.03888591,0.006048891,0.0003353897,0.03310562],"study_design_scores_gemma":[0.00001658524,0.0001166754,0.002437403,0.0000596769,0.00002784388,0.00007753944,0.00006821962,0.9725896,0.02232749,0.001389994,0.0008501821,0.00003881388],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8740941,0.003181098,0.1149702,0.0006362726,0.0001530736,0.0000603438,0.0003132711,0.0007118777,0.005879856],"genre_scores_gemma":[0.9760184,0.0004467726,0.02297977,0.0000329959,0.000005223947,0.00002846582,0.0001049095,0.00009612916,0.0002873318],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003574359,"threshold_uncertainty_score":0.01057237,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1977056292","doi":"10.1080/0892702042000198828","title":"MD Simulation of the Self-diffusion Coefficient and Dielectric Properties of Expanded Liquids—I. Methanol and Carbon Dioxide Mixtures","year":2004,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":11,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Hatch (Canada)","funders":"Core Research for Evolutional Science and Technology","keywords":"Methanol; Hydrogen bond; Molecule; Chemistry; Mole fraction; Hydrogen; Molecular dynamics; Diffusion; Physical chemistry; Thermodynamics; Computational chemistry; Organic chemistry","authors":[{"name":"Tsutomu Aida","is_ca":true},{"name":"Hiroshi Inomata","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006102072299241612,"gpt":0.2051330020801742,"spread":0.1990309297809326,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002124216,0.0003096156,0.0004439875,0.0003957174,0.0004461463,0.0004017981,0.0004917584,0.0006145905,0.001410264],"category_scores_gemma":[0.0006907166,0.0002882011,0.0003763018,0.0003621028,0.0004970943,0.0004314766,0.0002975698,0.00052027,0.000121174],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000814004,"about_ca_system_score_gemma":0.0008966885,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01102005,"about_ca_topic_score_gemma":0.005222208,"domain_scores_codex":[0.9999256,0.00001601564,0.000003520177,0.00001244982,0.00001631462,0.00002604897],"domain_scores_gemma":[0.9997635,0.000119901,0.0000250419,0.00001511878,0.00003865928,0.00003776543],"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":[0.0002892537,0.0001556333,0.003694414,0.00007500905,0.00006288927,0.0002121345,0.0001049944,0.9751897,0.0146093,0.002670552,0.0003514831,0.002584554],"study_design_scores_gemma":[0.00003480848,0.00003731421,0.0006457008,0.000003748303,0.000006565791,0.0000063945,0.00001578408,0.9959268,0.002923793,0.0001816233,0.0002116225,0.000005873415],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9930587,0.0001401075,0.00361355,0.0001325178,0.00001585663,0.0000213101,0.0002634018,0.00007064998,0.002683843],"genre_scores_gemma":[0.996678,0.00008711993,0.002352805,0.00002315338,0.000003416378,0.00003788118,0.0002030179,0.00001637586,0.0005981892],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01102005,"threshold_uncertainty_score":0.02191186,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2766493018","doi":"10.1080/08927022.2017.1387916","title":"Molecular simulations of adsorption and separation of ethylene/ethane and propylene/propane mixtures on Ni<sub>2</sub>(dobdc) and Ni<sub>2</sub>(m-dobdc) metal-organic frameworks","year":2017,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":11,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"University of Mazandaran; University of Ottawa","keywords":"Propane; Ethylene; Olefin fiber; Metal-organic framework; Adsorption; Chemistry; Selectivity; Inorganic chemistry; Organic chemistry; Catalysis","authors":[{"name":"Mohammad Gholami","is_ca":false},{"name":"Saeid Yeganegi","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01195242774773284,"gpt":0.266574218326589,"spread":0.2546217905788561,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009803543,0.0004526143,0.000499948,0.000258387,0.0007069184,0.0002799915,0.0006762514,0.0008116807,0.003007252],"category_scores_gemma":[0.0003834087,0.000273947,0.0004570427,0.0003283973,0.0004019206,0.0004609854,0.0002720176,0.0006446639,0.000155297],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001081792,"about_ca_system_score_gemma":0.0007377016,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01897593,"about_ca_topic_score_gemma":0.01589376,"domain_scores_codex":[0.9999315,0.00000852854,0.000002452923,0.0000100275,0.00001860876,0.00002883124],"domain_scores_gemma":[0.999844,0.00007752661,0.00001532193,0.00001087968,0.00003210453,0.00002018947],"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":[0.0003237544,0.000240927,0.006749311,0.000331431,0.0001237681,0.0003644271,0.0002206291,0.935615,0.03999612,0.009352866,0.001085368,0.00559636],"study_design_scores_gemma":[0.00003313853,0.00005444464,0.001681626,0.000007657643,0.00001555458,0.00001661486,0.00005964772,0.9911304,0.005841718,0.0004995895,0.0006518493,0.000007770553],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9915531,0.0002137437,0.0030628,0.0001854292,0.0000233974,0.00002044543,0.0004007696,0.00007030371,0.004469974],"genre_scores_gemma":[0.9951171,0.0001791971,0.003024246,0.00004767752,0.000007434166,0.00005813306,0.0004158426,0.00003008119,0.001120344],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01897593,"threshold_uncertainty_score":0.03773093,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1999852846","doi":"10.1080/08927022.2012.690876","title":"Theoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells","year":2012,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Graphene research and applications","field":"Materials Science","cited_by":10,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Royal Military College of Canada","funders":"","keywords":"Graphene; Platinum; Carbon monoxide; Materials science; Hydrogen; Inorganic chemistry; Catalysis; Nickel; Membrane; Anode; Metal; Chemical engineering; Dopant; Iridium; Doping; Nanotechnology; Chemistry; Electrode; Metallurgy; Organic chemistry; Physical chemistry","authors":[{"name":"D. J. Durbin","is_ca":true},{"name":"Cecile Malardier‐Jugroot","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02506426165675641,"gpt":0.3031219296987442,"spread":0.2780576680419878,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003743014,0.0005372746,0.0005846722,0.0007595815,0.0007989705,0.0007746465,0.001066066,0.001671872,0.00225598],"category_scores_gemma":[0.0006285851,0.0003344683,0.0006275235,0.0004090739,0.0009820851,0.0006874543,0.0004728278,0.0003687262,0.0002098759],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001133724,"about_ca_system_score_gemma":0.0006213404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004705839,"about_ca_topic_score_gemma":0.004049024,"domain_scores_codex":[0.9998654,0.00004187761,0.000003199431,0.000009369758,0.00004243122,0.00003764758],"domain_scores_gemma":[0.9998323,0.00009875798,0.00001500978,0.00001440562,0.00002454675,0.0000149165],"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":[0.0001187555,0.0001435804,0.0009421022,0.0002942391,0.00005435344,0.0004637351,0.000106575,0.7972688,0.01221274,0.1835794,0.0006627145,0.004153005],"study_design_scores_gemma":[0.00002052663,0.0000230606,0.0002233741,0.00001111681,0.000007945745,0.00002324089,0.00002390064,0.9912006,0.00073981,0.007380061,0.0003388746,0.000007445767],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8662106,0.002165036,0.04833406,0.00188438,0.0001636437,0.00009798055,0.0002750234,0.0001094149,0.08075984],"genre_scores_gemma":[0.9893841,0.0006471066,0.006493646,0.0001305383,0.00002083947,0.00006193733,0.00005138939,0.00001786516,0.003192472],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004705839,"threshold_uncertainty_score":0.009356916,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3047772181","doi":"10.1080/08927022.2020.1798005","title":"Inverse design of compression-induced solid – solid transitions in colloids","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Pickering emulsions and particle stabilization","field":"Materials Science","cited_by":9,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"Office of Naval Research; Simons Foundation; National Science Foundation","keywords":"Colloidal crystal; Colloid; Rational design; Inverse; Nanotechnology; Materials science; Particle (ecology); Computer science; Biological system; Chemistry; Mathematics; Geometry","authors":[{"name":"Chrisy Xiyu Du","is_ca":false},{"name":"Greg van Anders","is_ca":true},{"name":"Julia Dshemuchadse","is_ca":false},{"name":"Paul M. Dodd","is_ca":false},{"name":"Sharon C. Glotzer","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.05451897284976073,"gpt":0.312323115497898,"spread":0.2578041426481372,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001820011,0.0001963123,0.0002549498,0.0002065451,0.0002146142,0.0004486153,0.0004225168,0.0003016554,0.001180362],"category_scores_gemma":[0.0004027685,0.0002191955,0.000210145,0.0001113038,0.000616633,0.0002562501,0.0004223458,0.0003767149,0.0001426911],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005900644,"about_ca_system_score_gemma":0.0005871086,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006367159,"about_ca_topic_score_gemma":0.0009229374,"domain_scores_codex":[0.9999373,0.000008620387,0.000002762534,0.00001141539,0.00003014957,0.00000974592],"domain_scores_gemma":[0.9999108,0.00003766082,0.00001808943,0.00001012945,0.00001221868,0.00001093288],"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":[0.0001408042,0.0001415698,0.0005422691,0.0002267264,0.00002967731,0.0001284866,0.0001093482,0.6804188,0.2333761,0.06405569,0.0003872231,0.02044334],"study_design_scores_gemma":[0.00003887211,0.0001017757,0.00009915829,0.000005653272,0.000005690313,0.00001912915,0.00001070407,0.9639079,0.02930746,0.004630553,0.001863268,0.000009714273],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6725045,0.0004793248,0.3030629,0.0004460429,0.00008722338,0.0001646093,0.00006472916,0.0003585818,0.02283196],"genre_scores_gemma":[0.9576961,0.0001696315,0.03988861,0.00004476772,0.000005114323,0.00009485337,0.00002966125,0.00003769737,0.002033563],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001180362,"threshold_uncertainty_score":0.004281282,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2536720803","doi":"10.1080/08927022.2016.1241397","title":"Mechanical equilibrium, a prerequisite to unveil auxetic properties in molecular compounds","year":2016,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Cellular and Composite Structures","field":"Engineering","cited_by":8,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Defence Research and Development Canada; Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada; Defence Research and Development Canada","keywords":"Auxetics; Isotropy; Materials science; Anisotropy; Poisson distribution; Poisson's ratio; Molecule; Polymer; Statistical physics; Nanotechnology; Thermodynamics; Chemistry; Composite material; Mathematics; Physics; Organic chemistry; Optics","authors":[{"name":"François Porzio","is_ca":true},{"name":"Étienne Cuierrier","is_ca":true},{"name":"Clément Wespiser","is_ca":true},{"name":"Stéphane Tesson","is_ca":true},{"name":"Royale S. Underhill","is_ca":true},{"name":"Armand Soldera","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00816797729951564,"gpt":0.2119191094332284,"spread":0.2037511321337128,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002026217,0.0002700404,0.0002195511,0.0003710646,0.0004295779,0.0003653836,0.0003943007,0.0004644935,0.002473485],"category_scores_gemma":[0.000618993,0.0002214447,0.000221586,0.0001435296,0.0005203481,0.0007193671,0.0002791409,0.0004801747,0.0003702228],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002993637,"about_ca_system_score_gemma":0.0003435233,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006686979,"about_ca_topic_score_gemma":0.0007205231,"domain_scores_codex":[0.9999045,0.00001457757,0.000004308053,0.00002075838,0.00004051372,0.00001534942],"domain_scores_gemma":[0.9999104,0.00003503818,0.00001404739,0.00002102245,0.00001343707,0.000006083074],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001381566,0.0001375045,0.004663405,0.0003163489,0.00004335359,0.0003258371,0.0003215447,0.2651238,0.3684302,0.3297504,0.0009863346,0.02976312],"study_design_scores_gemma":[0.00002196896,0.0002024401,0.002851083,0.00003466911,0.00001620351,0.0001987269,0.00009480136,0.8263836,0.1068776,0.05151982,0.01175825,0.0000408839],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6421639,0.001522933,0.3198055,0.0004684621,0.0001068852,0.0001456492,0.0004468882,0.0004767373,0.03486301],"genre_scores_gemma":[0.9672015,0.000608899,0.02922346,0.00005693675,0.00001561632,0.000135412,0.0001353681,0.0001156793,0.002507184],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002473485,"threshold_uncertainty_score":0.008274615,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2137668604","doi":"10.1080/08927020108028294","title":"Two Algorithms for Defining Atoms and Molecules in Condensed Phases","year":2001,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"Engineering and Physical Sciences Research Council","keywords":"Dipole; Surface (topology); Plane (geometry); Electron density; Molecule; Planar; Phase (matter); Interpretation (philosophy); Work (physics); Atoms in molecules; Moment (physics); Electron; Chemistry; Statistical physics; Physics; Molecular physics; Thermodynamics; Mathematics; Classical mechanics; Quantum mechanics; Geometry; Computer science","authors":[{"name":"Luigi Delle Site","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01862016140212524,"gpt":0.3275028659569466,"spread":0.3088827045548213,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001560827,0.0007436834,0.00107079,0.001603463,0.0009462824,0.002792113,0.002981336,0.001274211,0.005238846],"category_scores_gemma":[0.005347667,0.0005448693,0.0009808639,0.001325911,0.00152087,0.003075618,0.002339587,0.001480116,0.001682049],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001052184,"about_ca_system_score_gemma":0.001234893,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001642217,"about_ca_topic_score_gemma":0.001750356,"domain_scores_codex":[0.9988305,0.0002977032,0.00009466552,0.0001659108,0.0005046317,0.0001065562],"domain_scores_gemma":[0.998477,0.0006108237,0.00008758377,0.0003002344,0.000434581,0.00008971559],"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":[0.0002573969,0.0001174932,0.001171217,0.0002852181,0.00006939484,0.0001107408,0.0004897294,0.1220251,0.01011869,0.5181676,0.00520474,0.3419827],"study_design_scores_gemma":[0.00009091396,0.00005322404,0.0001999612,0.00003154244,0.00001911946,0.00007652817,0.000108504,0.7632593,0.01142725,0.2050967,0.01960786,0.00002916059],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.004156056,0.00005364032,0.9942322,0.00006231151,0.00002493467,0.00006422233,0.00004264573,0.0004607087,0.0009032789],"genre_scores_gemma":[0.02655106,0.00006113164,0.9719605,0.00003462948,0.00001372857,0.0001303848,0.0001636412,0.0001611266,0.0009239484],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005238846,"threshold_uncertainty_score":0.01752573,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3044631606","doi":"10.1080/08927022.2020.1791859","title":"Molecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Metal and Thin Film Mechanics","field":"Engineering","cited_by":7,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"Bombardier Transportation","keywords":"Nanoindentation; ReaxFF; Elastic modulus; Materials science; Molecular dynamics; Modulus; Force field (fiction); Indentation; Young's modulus; Bulk modulus; Composite material; Computational chemistry; Chemistry; Interatomic potential; Physics","authors":[{"name":"Douglas Pratt","is_ca":true},{"name":"Liam S. Morrissey","is_ca":true},{"name":"Sam Nakhla","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01137386514610301,"gpt":0.2243169768065268,"spread":0.2129431116604238,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003197269,0.0002894679,0.0003782623,0.0002659355,0.0005078178,0.0003369016,0.0006791704,0.0005566683,0.001342702],"category_scores_gemma":[0.0008573482,0.000198178,0.0002755577,0.0002664497,0.0003207095,0.0004137752,0.000177941,0.0005501739,0.00009585082],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007940964,"about_ca_system_score_gemma":0.0007676025,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009320874,"about_ca_topic_score_gemma":0.008698628,"domain_scores_codex":[0.9999183,0.0000135197,0.000003684274,0.00001213906,0.00002974353,0.0000225057],"domain_scores_gemma":[0.9996973,0.0001727584,0.00002329873,0.00002551676,0.0000601107,0.00002103981],"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":[0.0001931465,0.0001727851,0.003008785,0.0001281744,0.00003859197,0.0001958767,0.00014803,0.9444684,0.03782185,0.006487668,0.0004365497,0.006900056],"study_design_scores_gemma":[0.00001891537,0.00003336089,0.0005197578,0.000004002904,0.000003818563,0.000006013462,0.00001565409,0.9942347,0.004720428,0.0002273194,0.0002105037,0.000005444115],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.989222,0.0001262734,0.007527591,0.0001403805,0.00001854525,0.00003046702,0.0001865611,0.0000730898,0.002675107],"genre_scores_gemma":[0.9917511,0.0001414518,0.00727736,0.00002919563,0.000004033262,0.00007339289,0.0001747136,0.0000324564,0.0005163013],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009320874,"threshold_uncertainty_score":0.01853329,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2043111888","doi":"10.1080/08927022.2012.720018","title":"<i>Ab initio</i>DFT study of 6-mercapto-hexane SAMs: effect of Au surface defects on the monolayer assembly","year":2012,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"Fonds de recherche du Québec – Nature et technologies","keywords":"Density functional theory; Monolayer; Ab initio; Ligand (biochemistry); Chemistry; Atom (system on chip); Charge density; Computational chemistry; Crystallography; Chemical physics; SIESTA (computer program); Periodic boundary conditions; Ab initio quantum chemistry methods; Materials science; Molecule; Boundary value problem; Organic chemistry; Physics","authors":[{"name":"Hang Hu","is_ca":true},{"name":"Linda Reven","is_ca":true},{"name":"Alejandro D. Rey","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.009905972844604526,"gpt":0.2399674612263878,"spread":0.2300614883817833,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001716154,0.0003296863,0.0004418548,0.0003643939,0.0004990418,0.0003553844,0.0005775994,0.0005829444,0.002248755],"category_scores_gemma":[0.00049957,0.0002370736,0.0003833444,0.0002487269,0.0003202641,0.0002999865,0.0001952509,0.0003617947,0.0001882397],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005644546,"about_ca_system_score_gemma":0.0005483436,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01394963,"about_ca_topic_score_gemma":0.00894188,"domain_scores_codex":[0.9999352,0.00001592697,0.000002397525,0.000005228014,0.00002283196,0.00001839975],"domain_scores_gemma":[0.9997812,0.0001100202,0.0000190212,0.00001759436,0.0000500943,0.00002204649],"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":[0.000316593,0.0002100665,0.005592295,0.0003299825,0.00009298159,0.0007831668,0.0002573072,0.9340154,0.043438,0.007759151,0.0008660141,0.00633901],"study_design_scores_gemma":[0.00002448017,0.00006555314,0.0008708572,0.000009560095,0.000009684601,0.00002112803,0.00005571929,0.9912627,0.007042712,0.0004029913,0.0002274987,0.000007133667],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9891303,0.0001921953,0.004343212,0.0001772948,0.00002226618,0.00001938329,0.0002110611,0.00008002706,0.005824217],"genre_scores_gemma":[0.9962888,0.0001315374,0.002754209,0.00003918473,0.00000698675,0.00002347223,0.0001240623,0.00002052514,0.0006112047],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01394963,"threshold_uncertainty_score":0.0277369,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4285089029","doi":"10.1080/08927022.2022.2097283","title":"Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant","year":2022,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Estrogen and related hormone effects","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Institute of Cancer Research","keywords":"Estrogen receptor alpha; Metadynamics; Estrogen receptor; Chemistry; Mutant; Biophysics; Molecular dynamics; Mutation; Allosteric regulation; Stereochemistry; Receptor; Biochemistry; Biology; Genetics; Computational chemistry; Breast cancer; Cancer","authors":[{"name":"El Mehdi Bouricha","is_ca":false},{"name":"Mohammed Hakmi","is_ca":false},{"name":"Souad Kartti","is_ca":false},{"name":"Fouad Zouaidia","is_ca":false},{"name":"Azeddine Ibrahimi","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006234429308204505,"gpt":0.2411328529663457,"spread":0.2348984236581412,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001985002,0.0004415257,0.0004742648,0.0002492152,0.0005486772,0.0004006519,0.0005464655,0.0007612732,0.001455609],"category_scores_gemma":[0.0004008301,0.0002574722,0.0006015472,0.0002199983,0.0005687922,0.0006004219,0.0003707717,0.0007216402,0.0001120994],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005371571,"about_ca_system_score_gemma":0.0005958978,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002639024,"about_ca_topic_score_gemma":0.00189993,"domain_scores_codex":[0.9999384,0.00001596963,0.000002560965,0.00001111559,0.0000154837,0.0000165526],"domain_scores_gemma":[0.9999108,0.00003619548,0.00001108196,0.00001080126,0.00001439857,0.00001667665],"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":[0.0006678315,0.0004268734,0.005573463,0.0003638851,0.0002199777,0.0006068287,0.000319779,0.8507337,0.07867684,0.0490798,0.002049771,0.01128125],"study_design_scores_gemma":[0.00005056039,0.0001005761,0.001173574,0.00000770933,0.00001775897,0.00002289232,0.00003258039,0.9915139,0.002621393,0.003919155,0.0005286152,0.00001133469],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9652812,0.0005397969,0.02422821,0.0008860342,0.0001117748,0.00004167151,0.0002178803,0.0001264762,0.008567083],"genre_scores_gemma":[0.9933915,0.0003489365,0.005061529,0.00008318019,0.00001830062,0.00007183791,0.0001759258,0.00003111236,0.0008177354],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002639024,"threshold_uncertainty_score":0.005247295,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3110119943","doi":"10.1080/08927022.2020.1836370","title":"Considerations when calculating the mechanical properties of single crystals and bulk polycrystals from molecular dynamics simulations","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"High-pressure geophysics and materials","field":"Earth and Planetary Sciences","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Molecular dynamics; Materials science; Interatomic potential; Elastic modulus; Crystallite; Crystal (programming language); Poisson distribution; Single crystal; Thermodynamics; Statistical physics; Stress (linguistics); Moduli; Tension (geology); Poisson's ratio; Orientation (vector space); Ultimate tensile strength; Physics; Computational chemistry; Mathematics; Chemistry; Crystallography; Composite material; Geometry; Computer science","authors":[{"name":"Liam S. Morrissey","is_ca":true},{"name":"Sam Nakhla","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02539520521719984,"gpt":0.210753953709548,"spread":0.1853587484923482,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002980979,0.001002291,0.001386772,0.00111404,0.00142511,0.001809764,0.002671296,0.001614814,0.003105788],"category_scores_gemma":[0.01763761,0.0008397572,0.000834535,0.001316063,0.0009171195,0.003032877,0.001275651,0.002744806,0.0008775272],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001079271,"about_ca_system_score_gemma":0.001741192,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01067827,"about_ca_topic_score_gemma":0.01912476,"domain_scores_codex":[0.9988661,0.0003673086,0.00008612339,0.00007414125,0.0005257841,0.00008055567],"domain_scores_gemma":[0.9938598,0.004666868,0.0002050273,0.0004085213,0.0007169998,0.0001426503],"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":[0.0001764764,0.0001460144,0.003638587,0.00092085,0.0001388162,0.0005788917,0.0005233048,0.8777019,0.01669341,0.06371511,0.003959973,0.0318066],"study_design_scores_gemma":[0.00004067932,0.00005565455,0.0008195655,0.0001926179,0.00003224699,0.0001278878,0.0001999385,0.9604781,0.009199735,0.02085205,0.007951828,0.00004975054],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3171615,0.008061734,0.6191111,0.006941945,0.0008929847,0.0006951565,0.002950996,0.003872641,0.04031195],"genre_scores_gemma":[0.6741974,0.004933681,0.3082746,0.0008324554,0.000129904,0.001044939,0.001407638,0.003392962,0.005786404],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01067827,"threshold_uncertainty_score":0.02123219,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4281671605","doi":"10.1080/08927022.2022.2080822","title":"Deciphering the structural and functional impact of Q657L mutation in <i>NLRC4</i> using computational methods","year":2022,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Influenza Virus Research Studies","field":"Medicine","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Ministry of Health, British Columbia","keywords":"NLRC4; In silico; Mutant; Molecular dynamics; Inflammasome; Homology modeling; Mutation; Chemistry; Biology; Biophysics; Genetics; Biochemistry; Caspase 1; Computational chemistry; Receptor; Enzyme; Gene","authors":[{"name":"Chai Teng Chear","is_ca":false},{"name":"Adiratna Mat Ripen","is_ca":false},{"name":"Saharuddin Bin Mohamad","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.1023298978169824,"gpt":0.4792823663852964,"spread":0.376952468568314,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004057544,0.0006111285,0.0006819015,0.0004944262,0.0006958569,0.0005511724,0.0008279167,0.0007923801,0.001588285],"category_scores_gemma":[0.0008528055,0.0003265167,0.0007380378,0.0003798878,0.0003244569,0.0005434678,0.0004346776,0.0006348595,0.0001604699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006657867,"about_ca_system_score_gemma":0.001305255,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01285801,"about_ca_topic_score_gemma":0.009274684,"domain_scores_codex":[0.9998885,0.00003333331,0.000008228571,0.00001705587,0.00002403628,0.00002871643],"domain_scores_gemma":[0.9997668,0.0001175782,0.00003244621,0.00001912365,0.00003787487,0.00002620075],"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":[0.0002082831,0.0002051416,0.007755235,0.0001883611,0.0002049834,0.0003937492,0.0001041802,0.9670652,0.01300232,0.004815549,0.0005832321,0.005473728],"study_design_scores_gemma":[0.00002701126,0.00005169243,0.0009622977,0.000008930037,0.00002757687,0.00002192564,0.00003419041,0.9969206,0.0009945829,0.0006483491,0.0002953392,0.000007537456],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9745978,0.0006453727,0.01841027,0.0003948636,0.00006231229,0.00007053222,0.0005535016,0.0003029764,0.004962438],"genre_scores_gemma":[0.9826694,0.0004778091,0.01533482,0.0000873041,0.00001559177,0.0000954142,0.0007658292,0.00007463706,0.0004792229],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01285801,"threshold_uncertainty_score":0.02556634,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3043285443","doi":"10.1080/08927022.2020.1788217","title":"Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Microstructure and mechanical properties","field":"Materials Science","cited_by":5,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Nanocrystalline material; Materials science; Grain size; Aluminium; Grain boundary; Composite material; Stacking; Deformation (meteorology); Molecular dynamics; Grain boundary strengthening; Deformation mechanism; Metallurgy; Microstructure; Nanotechnology; Chemistry; Computational chemistry","authors":[{"name":"Sabir Subedi","is_ca":true},{"name":"Stephen M. Handrigan","is_ca":true},{"name":"Liam S. Morrissey","is_ca":true},{"name":"Sam Nakhla","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02506321846546821,"gpt":0.2266770741282431,"spread":0.2016138556627749,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000874477,0.0001786748,0.0002631249,0.0001746469,0.0003274784,0.00021301,0.0004827131,0.0003714547,0.00203735],"category_scores_gemma":[0.0001997522,0.0001829692,0.0002287892,0.0002388121,0.0002422453,0.000320312,0.000133371,0.0004659127,0.0001616907],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000818615,"about_ca_system_score_gemma":0.0004103675,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00724793,"about_ca_topic_score_gemma":0.006146376,"domain_scores_codex":[0.9999472,0.000002305474,0.000002125876,0.0000129495,0.0000220537,0.00001339573],"domain_scores_gemma":[0.9999202,0.00002107725,0.00001950563,0.000009180451,0.00002021974,0.000009677311],"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":[0.0002109824,0.0002100278,0.004730429,0.0002826373,0.00009560564,0.0003645943,0.0002492007,0.1787117,0.8021436,0.005047677,0.0008008058,0.007152827],"study_design_scores_gemma":[0.00005895157,0.0002994625,0.01429948,0.00001855834,0.00003317522,0.0000840758,0.000103354,0.884483,0.09758949,0.0007473732,0.002235644,0.00004746502],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959319,0.0002204488,0.001834947,0.0001078681,0.00001110961,0.00001028832,0.0003684898,0.0000496902,0.001465141],"genre_scores_gemma":[0.996334,0.0002367969,0.002453774,0.00002180846,0.00000381597,0.00002198898,0.0003057921,0.0000153997,0.0006067433],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00724793,"threshold_uncertainty_score":0.01441145,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2063864069","doi":"10.1080/08927022.2014.945083","title":"New developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation","year":2014,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Concordia University","funders":"","keywords":"Solvation; Chemistry; Excited state; Relaxation (psychology); Chemical physics; Solvated electron; Molecular dynamics; Implicit solvation; Solvent; Solvation shell; Electron transfer; Computational chemistry; Physical chemistry; Atomic physics; Radiolysis; Organic chemistry; Aqueous solution; Physics","authors":[{"name":"Chun C. Mak","is_ca":true},{"name":"Gilles H. Peslherbe","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01030188316928634,"gpt":0.2531478917611208,"spread":0.2428460085918345,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009848286,0.001388421,0.001549684,0.0004294225,0.0006247739,0.001463893,0.001789496,0.001768486,0.001479665],"category_scores_gemma":[0.002936294,0.0005876491,0.001132541,0.0006614005,0.001049104,0.001381593,0.0008600819,0.002778937,0.0003545036],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008996585,"about_ca_system_score_gemma":0.00131717,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005611524,"about_ca_topic_score_gemma":0.00441494,"domain_scores_codex":[0.9997017,0.000120913,0.00001199865,0.0000350176,0.0001021982,0.00002810782],"domain_scores_gemma":[0.9990275,0.000630157,0.00004840674,0.0001005876,0.0001230106,0.00007040252],"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":[0.0001105376,0.000204802,0.001206176,0.0004263497,0.0001860912,0.0001206747,0.0003072953,0.9356298,0.008843052,0.03458871,0.001140128,0.01723651],"study_design_scores_gemma":[0.0000339562,0.00002422444,0.0001201895,0.00001729405,0.00001284197,0.000009284401,0.00001996177,0.9929968,0.001028615,0.004156456,0.001569472,0.00001096924],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3816506,0.009318124,0.5662233,0.003639715,0.000826797,0.0004063082,0.0009155834,0.002095376,0.03492434],"genre_scores_gemma":[0.8145159,0.008590941,0.1679181,0.0007443604,0.0003842451,0.0009013052,0.001160638,0.001119631,0.004664842],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005611524,"threshold_uncertainty_score":0.01115769,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2106081104","doi":"10.1080/08927020903260843","title":"Identification of dynamic structural domains in proteins, analysis of local bond flexibility and application for interpretation of NMR experiments","year":2009,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology","funders":"","keywords":"Flexibility (engineering); Identification (biology); Molecular dynamics; Biological system; Computer science; Domain (mathematical analysis); Covariance; Protein dynamics; Computational biology; Statistical physics; Computational chemistry; Chemistry; Physics; Mathematics; Biology","authors":[{"name":"Maria Stepanova","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004134398422591581,"gpt":0.3006740556216106,"spread":0.296539657199019,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004898373,0.0004184513,0.0003891265,0.0006974709,0.0003487312,0.0004767033,0.0006869648,0.0004985332,0.001067519],"category_scores_gemma":[0.001044545,0.0002731544,0.0002907293,0.0004807466,0.001097983,0.0007346632,0.0006749926,0.0006720271,0.0002848192],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003826363,"about_ca_system_score_gemma":0.0004966271,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000441324,"about_ca_topic_score_gemma":0.000403622,"domain_scores_codex":[0.9998827,0.00002568293,0.000007042775,0.00002945646,0.00004522608,0.000009961927],"domain_scores_gemma":[0.9997635,0.0001110493,0.00004057919,0.00004497596,0.00002101634,0.0000189415],"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":[0.00009158479,0.00007776808,0.001948046,0.0004058603,0.00005116261,0.0004060268,0.0001932986,0.1866332,0.4553854,0.2601109,0.001024478,0.09367236],"study_design_scores_gemma":[0.00001234405,0.00009973752,0.002280357,0.00002292229,0.00001888685,0.0006459741,0.00008848044,0.8306153,0.03916905,0.118975,0.008020582,0.00005127061],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03000021,0.000508695,0.9682967,0.0001037989,0.00001493304,0.00003376463,0.00006750161,0.0002533172,0.0007211188],"genre_scores_gemma":[0.3249456,0.001155794,0.6719058,0.0000378575,0.00003585223,0.0002091889,0.0002190574,0.0001326834,0.001358097],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001067519,"threshold_uncertainty_score":0.003571212,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1982035305","doi":"10.1080/08927022.2011.647816","title":"Performance assessment of density functional theory-based models using orbital momentum distributions","year":2012,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Kwantlen Polytechnic University","funders":"University of British Columbia; Tsinghua University; Kwantlen Polytechnic University; Swinburne University of Technology; National Computational Infrastructure","keywords":"STO-nG basis sets; Basis set; Basis (linear algebra); Density functional theory; Gaussian; Atomic orbital; Statistical physics; Orbital-free density functional theory; Molecular orbital; Slater-type orbital; Physics; Atomic physics; Quantum mechanics; Computational chemistry; Chemistry; Hybrid functional; Mathematics; Electron; Linear combination of atomic orbitals; Molecule; Geometry","authors":[{"name":"Feng Wang","is_ca":false},{"name":"Patrick Duffy","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02294029277547062,"gpt":0.2913733827724189,"spread":0.2684330899969483,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003177315,0.001038468,0.001346671,0.001722484,0.0007782321,0.001061494,0.002196773,0.001321063,0.001315989],"category_scores_gemma":[0.004163088,0.0003285586,0.001015307,0.00183537,0.0004373386,0.001414139,0.0006647079,0.000826601,0.0003647855],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001245933,"about_ca_system_score_gemma":0.001314056,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009306394,"about_ca_topic_score_gemma":0.006338243,"domain_scores_codex":[0.9990821,0.0004411933,0.00005382204,0.00004837034,0.000309589,0.00006498522],"domain_scores_gemma":[0.9965049,0.002568159,0.0001594851,0.0002139726,0.0004689709,0.0000844433],"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":[0.0003103103,0.0003081263,0.003161208,0.0003027934,0.0001436572,0.00009533407,0.00008907825,0.9695774,0.001704389,0.006781759,0.0006072377,0.01691878],"study_design_scores_gemma":[0.00001227658,0.00007748204,0.0003534875,0.00001618701,0.00001145697,0.00001042993,0.00001673337,0.9980549,0.0006022626,0.0006910759,0.0001407424,0.00001313415],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8767442,0.004525144,0.1008629,0.0007737689,0.0001462512,0.0002346127,0.001452867,0.001331424,0.01392886],"genre_scores_gemma":[0.9658754,0.001417066,0.03039294,0.00007531483,0.00004227693,0.0002466376,0.0008664266,0.0001297377,0.0009542298],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009306394,"threshold_uncertainty_score":0.01850444,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2770821468","doi":"10.1080/08927022.2017.1405158","title":"Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N","year":2017,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Calcium Carbonate Crystallization and Inhibition","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Air Force Office of Scientific Research; University of Warwick; Engineering and Physical Sciences Research Council; Veski; Ryerson University","keywords":"Peptide; Aragonite; Pinctada fucata; Monomer; Chemistry; Chemical physics; Crystallography; Sequence (biology); Calcium carbonate; Biophysics; Materials science; Pearl oyster; Polymer; Biology; Biochemistry; Pearl","authors":[{"name":"Gil O. Rutter","is_ca":false},{"name":"A. H. Brown","is_ca":false},{"name":"David Quigley","is_ca":false},{"name":"Tiffany R. Walsh","is_ca":false},{"name":"Michael P. Allen","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01319072322656192,"gpt":0.2714613121732675,"spread":0.2582705889467056,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001214648,0.0001546943,0.0001738661,0.0001210634,0.0004036347,0.0002521148,0.0002500182,0.0001959337,0.0006196621],"category_scores_gemma":[0.0003112692,0.0001452188,0.0001797477,0.0001321296,0.0004194943,0.0002192919,0.0001758679,0.0002661181,0.00004490572],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004997996,"about_ca_system_score_gemma":0.0004232619,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006037761,"about_ca_topic_score_gemma":0.004517696,"domain_scores_codex":[0.9999529,0.000006422781,0.000002026468,0.000007897278,0.00001168089,0.00001902501],"domain_scores_gemma":[0.9998882,0.00003854478,0.00002222017,0.00001085284,0.00001614101,0.00002409316],"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":[0.0004996574,0.000381208,0.02070201,0.0001641052,0.00009678082,0.0007114657,0.0005677086,0.6938496,0.2711905,0.005444511,0.0004396868,0.005952747],"study_design_scores_gemma":[0.0001146995,0.0004470147,0.01308503,0.00001112985,0.00002651008,0.00008773973,0.0001864126,0.9427763,0.04145716,0.001174277,0.0006109361,0.000022797],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9992686,0.00001378201,0.0003733525,0.000009371053,0.000001105411,0.000002694473,0.00001133153,0.000006978736,0.0003127594],"genre_scores_gemma":[0.9988666,0.00002225934,0.0009081058,0.000006474966,8.049411e-7,0.000007156247,0.00004363728,0.000008057487,0.0001369753],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006037761,"threshold_uncertainty_score":0.01200527,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3044026916","doi":"10.1080/08927022.2020.1797020","title":"Melting of alkane nanocrystals: towards a representation of polyethylene","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Material Dynamics and Properties","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université Laval; Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada; Fonds Québécois de la Recherche sur la Nature et les Technologies; Université de Sherbrooke","keywords":"Materials science; Nanocrystal; Crystallization; Thermodynamics; Enthalpy of fusion; Molecular dynamics; Alkane; Amorphous solid; Melting point; Crystal (programming language); Enthalpy; Fusion; Chemical physics; Nanotechnology; Crystallography; Chemistry; Computational chemistry; Physics; Hydrocarbon","authors":[{"name":"Azar Shamloo","is_ca":true},{"name":"Denis Rodrigue","is_ca":true},{"name":"Armand Soldera","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03202771650262712,"gpt":0.2843174643269192,"spread":0.252289747824292,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001114612,0.0002716004,0.0002135821,0.000253988,0.0001814231,0.0004194189,0.0003524297,0.0003706499,0.0006794432],"category_scores_gemma":[0.0003775857,0.0001405219,0.0003010009,0.0001879137,0.0002551594,0.0004043271,0.0002357839,0.0003671974,0.0001363175],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004194478,"about_ca_system_score_gemma":0.0003982042,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002266935,"about_ca_topic_score_gemma":0.0008413879,"domain_scores_codex":[0.9999616,0.000007345148,0.000002363389,0.000008057656,0.00001453194,0.000006067974],"domain_scores_gemma":[0.9999189,0.00002862505,0.00001370675,0.00001429476,0.00001717163,0.000007273512],"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":[0.000131419,0.00009446469,0.00289525,0.0001181951,0.0000309074,0.0002359814,0.0002595249,0.6880047,0.2849529,0.01686888,0.0001157956,0.00629194],"study_design_scores_gemma":[0.000009277364,0.00002936725,0.0005029178,0.000006037708,0.000005252655,0.00003739341,0.00002043048,0.9702899,0.02675793,0.00155272,0.0007835907,0.000005267589],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7863859,0.0002793418,0.2082591,0.00008634254,0.00001845513,0.00006039108,0.0002449415,0.0002072813,0.004458254],"genre_scores_gemma":[0.9490018,0.0002338395,0.04919457,0.00001849303,0.000003314733,0.00005809912,0.0002249941,0.00006448415,0.001200473],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002266935,"threshold_uncertainty_score":0.004507482,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2099414258","doi":"10.1080/08927020108024507","title":"Molecular Dynamics as a Mathematical Mapping. I. Differentiable Force Functions","year":2001,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Engineering and Physical Sciences Research Council; Memorial University of Newfoundland; Imperial College London","keywords":"Molecular dynamics; Differentiable function; Classification of discontinuities; Force field (fiction); Statistical physics; Boundary (topology); Classical mechanics; Boundary value problem; Field (mathematics); Periodic boundary conditions; Physics; Mathematics; Mathematical analysis; Quantum mechanics","authors":[{"name":"Jelena Stefanović","is_ca":false},{"name":"Constantinos C. Pantelides","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007001364863549975,"gpt":0.2194780582083272,"spread":0.2124766933447772,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004779258,0.0004966169,0.000405281,0.0005561964,0.0003237749,0.0009787808,0.0006139211,0.0009131582,0.002273531],"category_scores_gemma":[0.001212467,0.0003111588,0.0005492533,0.0004188059,0.001740022,0.002020028,0.0006891694,0.001054135,0.0004491009],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009237808,"about_ca_system_score_gemma":0.0004538712,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009245711,"about_ca_topic_score_gemma":0.0004705283,"domain_scores_codex":[0.9997286,0.00009171084,0.00001296914,0.00003622707,0.0001085085,0.00002196782],"domain_scores_gemma":[0.9997122,0.0001310774,0.00004364029,0.00005362997,0.00004071437,0.00001878038],"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":[0.0000113457,0.00001270432,0.00009845581,0.00004419143,0.000006810043,0.00004208765,0.00005387016,0.08677056,0.004250362,0.9000587,0.0003829064,0.008268173],"study_design_scores_gemma":[0.00001378003,0.00003538742,0.0001557942,0.00001979398,0.00000488171,0.00009092579,0.00001545163,0.7378356,0.002257656,0.2480419,0.01151325,0.00001558014],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02554012,0.002016367,0.9577389,0.0009553838,0.0002018074,0.00003936779,0.00007000835,0.0001475789,0.01329048],"genre_scores_gemma":[0.6637949,0.004066172,0.3122845,0.0003394395,0.0002764078,0.0002032638,0.00008711075,0.0002050693,0.01874321],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002273531,"threshold_uncertainty_score":0.007605731,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4226150642","doi":"10.1080/08927022.2022.2059479","title":"Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis","year":2022,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Microstructure and mechanical properties","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Suncor Energy Incorporated","keywords":"Nanocrystalline material; Materials science; Grain size; Isotropy; Grain boundary strengthening; Microstructure; Yield (engineering); Grain boundary; Metallurgy; Nanotechnology; Physics","authors":[{"name":"Stephen M. Handrigan","is_ca":true},{"name":"Sam Nakhla","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008827018629602546,"gpt":0.2611773569210232,"spread":0.2523503382914207,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001137798,0.0001472481,0.000187883,0.0002578045,0.0002508434,0.0002461469,0.0002927406,0.0002539912,0.001080205],"category_scores_gemma":[0.0003389242,0.0001477719,0.0001651276,0.0001683507,0.0002083204,0.0002422502,0.0001307055,0.0003511566,0.00006620311],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006541222,"about_ca_system_score_gemma":0.0006610986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006583925,"about_ca_topic_score_gemma":0.00709959,"domain_scores_codex":[0.9999697,0.000002160453,0.000001584001,0.00000685115,0.00001110452,0.000008655001],"domain_scores_gemma":[0.99991,0.00004066592,0.0000136632,0.000007921189,0.00001975729,0.000007958617],"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":[0.0001737177,0.0001605321,0.007891731,0.000285722,0.00003786721,0.0003462009,0.0003652506,0.6145999,0.3365624,0.0243867,0.000954007,0.01423591],"study_design_scores_gemma":[0.000007983022,0.00002586564,0.00202144,0.00000722211,0.000005334276,0.00001163394,0.00002460192,0.9804845,0.01589163,0.0008059478,0.0007071579,0.00000667834],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9740907,0.0002207026,0.02104946,0.0001785544,0.0000140389,0.00003527996,0.0003886822,0.0001520892,0.003870439],"genre_scores_gemma":[0.9890937,0.0001548239,0.0100926,0.00001333235,0.00000209757,0.00003303331,0.0001607848,0.00002630016,0.0004234454],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006583925,"threshold_uncertainty_score":0.01309121,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3083773439","doi":"10.1080/08927022.2020.1810851","title":"A review on the relaxation dynamics analysis of unentangled polymers with different structures","year":2020,"lang":"en","type":"review","venue":"Molecular Simulation","topic":"Rheology and Fluid Dynamics Studies","field":"Chemical Engineering","cited_by":2,"is_retracted":false,"has_abstract":true,"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":"Inertia; Relaxation (psychology); Polymer; Nonlinear system; Viscosity; Thermodynamics; Statistical physics; Materials science; Equations of motion; Mode (computer interface); Molecular dynamics; Mechanics; Classical mechanics; Physics; Chemistry; Computational chemistry; Composite material; Computer science","authors":[{"name":"Chi Pui Jeremy Wong","is_ca":true},{"name":"Phillip Choi","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01529194631913522,"gpt":0.2786903986725532,"spread":0.263398452353418,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005917151,0.001334642,0.001632149,0.003772816,0.000327436,0.0009188495,0.0009053831,0.001077119,0.003841246],"category_scores_gemma":[0.0008109018,0.0005700043,0.0007362552,0.00440043,0.0004330503,0.002047707,0.0006777957,0.001299103,0.002892524],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004190223,"about_ca_system_score_gemma":0.0009502373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008654943,"about_ca_topic_score_gemma":0.001040513,"domain_scores_codex":[0.9997953,0.0000256597,0.00002990659,0.00005850966,0.00007407361,0.00001658015],"domain_scores_gemma":[0.9995385,0.0002330706,0.00006434551,0.00001972635,0.000115282,0.00002894703],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"systematic_review","study_design_scores_codex":[0.00006309909,0.000163655,0.0002158665,0.03988554,0.0001300766,0.0001851689,0.0000870662,0.001188334,0.006990187,0.007831618,0.02626298,0.9169963],"study_design_scores_gemma":[0.000008709359,0.0001304688,0.0007472283,0.00383828,0.0001488743,0.0006985712,0.00004077631,0.000317189,0.002238596,0.002207566,0.989579,0.0000447532],"study_design_candidate":"systematic_review","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0002342525,0.9970441,0.0006792843,0.0001141794,0.0001885793,0.000007526265,0.00004732245,0.00001686367,0.001667779],"genre_scores_gemma":[0.000880956,0.996838,0.0009221155,0.0001229681,0.0001670067,0.00001408357,0.0000804102,0.000005607071,0.0009687882],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.003841246,"threshold_uncertainty_score":0.01285028,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2029372581","doi":"10.1080/08927020412331298667","title":"Structure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin","year":2004,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Hatch (Canada)","funders":"Institute for Materials Research, Tohoku University","keywords":"Porphyrin; Dihedral angle; Molecular orbital; Metal; Molecule; Atomic orbital; Chemistry; Crystallography; Electronic structure; Computational chemistry; Materials science; Photochemistry; Electron; Physics","authors":[{"name":"Y. Kikuchi","is_ca":false},{"name":"Rodion V. Belosludov","is_ca":false},{"name":"H. Baba","is_ca":false},{"name":"Amir A. Farajian","is_ca":false},{"name":"Hiroshi Mizuseki","is_ca":false},{"name":"Yoshiyuki Kawazoe","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008492270593282964,"gpt":0.2216498378185155,"spread":0.2131575672252325,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009902215,0.0001701271,0.0002297501,0.0002008842,0.0003311217,0.0003063684,0.000350678,0.0002979161,0.001973691],"category_scores_gemma":[0.0003000154,0.0001773569,0.00009974695,0.0002518876,0.0002348943,0.0002261834,0.0001679343,0.0001918742,0.0001699331],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00054311,"about_ca_system_score_gemma":0.0002569886,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001861218,"about_ca_topic_score_gemma":0.001074895,"domain_scores_codex":[0.9999503,0.000008771706,0.000001538105,0.000007945137,0.00001697594,0.00001450842],"domain_scores_gemma":[0.9999324,0.00002388143,0.00001207656,0.000007475285,0.00001384286,0.00001031209],"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":[0.0009258835,0.0002629196,0.01318555,0.0007295661,0.0001180235,0.002056049,0.0003524207,0.4963123,0.4348443,0.03099052,0.001907464,0.01831493],"study_design_scores_gemma":[0.0001266658,0.0004379334,0.007995142,0.00002201038,0.00004077364,0.000327127,0.0001528432,0.8817202,0.1032273,0.003585319,0.00233237,0.00003229317],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947959,0.0001727566,0.001728293,0.00008621949,0.00000413519,0.000006761024,0.00008982432,0.00003669119,0.003079518],"genre_scores_gemma":[0.998255,0.00007820058,0.0009326599,0.000009343915,8.866679e-7,0.000006445165,0.0001013923,0.000009106787,0.0006071611],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001973691,"threshold_uncertainty_score":0.006602645,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1978377647","doi":"10.1080/08927020008023008","title":"The Implementation of the Iterative Diagonalization Scheme and<i>ab initio</i>Molecular Dynamics Simulation with the LAPW Method","year":2000,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"Natural Sciences and Engineering Research Council of Canada; National Parks and Wildlife Service","keywords":"Basis set; Basis (linear algebra); Diatomic molecule; Ab initio; Electronic structure; Wave function; Simple (philosophy); Plane wave; Basis function; Residual; Physics; Quantum mechanics; Computer science; Mathematics; Molecule; Algorithm; Geometry","authors":[{"name":"Kentaro Uehara","is_ca":true},{"name":"John S. Tse","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004874742350445176,"gpt":0.3010226020339703,"spread":0.2961478596835251,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004214355,0.000462213,0.0005711994,0.0002926144,0.0005415298,0.0005586508,0.001563596,0.0005775174,0.004442593],"category_scores_gemma":[0.0007782865,0.0002801821,0.0003349785,0.0004328571,0.0002936829,0.0004058422,0.0004406659,0.0008634038,0.0008567378],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004416121,"about_ca_system_score_gemma":0.001058373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003827544,"about_ca_topic_score_gemma":0.001765575,"domain_scores_codex":[0.9998373,0.00004060139,0.000009887084,0.00001638818,0.00006547257,0.00003032181],"domain_scores_gemma":[0.9997575,0.00005204054,0.0000172457,0.00006120084,0.00008373352,0.00002822791],"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":[0.0002640539,0.0004004541,0.002757058,0.0002407341,0.00009804887,0.0004520725,0.0002309989,0.7487111,0.06085829,0.08476082,0.007706983,0.09351944],"study_design_scores_gemma":[0.00002314649,0.00001482992,0.0001149894,0.000003527606,0.000002693445,0.0000128832,0.000004914177,0.9912161,0.005556854,0.0009295769,0.002113987,0.000006584594],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1872985,0.0001357184,0.7900081,0.0003007374,0.0001459437,0.0003477142,0.0008891167,0.00639103,0.01448326],"genre_scores_gemma":[0.4640448,0.000139025,0.5294873,0.0000892621,0.00002730637,0.00104114,0.001059271,0.0007134436,0.003398429],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004442593,"threshold_uncertainty_score":0.014862,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4388656261","doi":"10.1080/08927022.2023.2279136","title":"Hydrogen embrittlement of iron nanowires: investigating size and orientation dependence on loading behaviour","year":2023,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Hydrogen embrittlement and corrosion behaviors in metals","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Nanowire; Hydrogen; Materials science; Hydrogen embrittlement; Molecular dynamics; Chemical physics; Embrittlement; Nanotechnology; Crystallography; Composite material; Chemistry; Computational chemistry","authors":[{"name":"Liam S. Morrissey","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02278433015337809,"gpt":0.3030012162053055,"spread":0.2802168860519273,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009461786,0.0001181088,0.0001636428,0.0001023799,0.0001479796,0.0001440156,0.0001984101,0.0001768063,0.0007619885],"category_scores_gemma":[0.0002710497,0.0001471454,0.0001434664,0.0001125048,0.0001584405,0.0002059556,0.0001071617,0.000216302,0.00008651186],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002809568,"about_ca_system_score_gemma":0.0001293031,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002802516,"about_ca_topic_score_gemma":0.003712358,"domain_scores_codex":[0.9999646,0.000002706821,0.000001556108,0.000006723281,0.00001415256,0.00001028759],"domain_scores_gemma":[0.9999102,0.00003835283,0.00001842275,0.000006425129,0.00001721688,0.000009346064],"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":[0.0001909259,0.0001256988,0.005167738,0.0001454056,0.00002720082,0.000199454,0.0001791224,0.05498562,0.9323364,0.0007463869,0.0002088546,0.00568719],"study_design_scores_gemma":[0.00002580445,0.0002518922,0.01002419,0.00001106669,0.00001765756,0.00005178202,0.00009966188,0.4744588,0.5138748,0.0002279482,0.0009355294,0.0000209366],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984491,0.00006883284,0.0008190557,0.00003401778,0.000003546164,0.000004093461,0.00004200022,0.00002179681,0.0005574956],"genre_scores_gemma":[0.9987189,0.0001103298,0.0008509611,0.000007266834,0.000001084894,0.00000553091,0.00004879008,0.00001115258,0.0002460314],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002802516,"threshold_uncertainty_score":0.005572379,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}