{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":167,"total_is_capped":false,"direct_labels_cover":2,"predictions_cover":167,"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"},"query_hash":"c0eedaaa1a81","filters":{"venue":"Journal of Computational Chemistry"}},"results":[{"id":"W2150345533","doi":"10.1002/jcc.1056","title":"Chemistry with ADF","year":2001,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":10049,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Density functional theory; Time-dependent density functional theory; Scaling; Computational chemistry; Reactivity (psychology); Chemical shift; Coulomb; Solvent effects; Chemical bond; Hybrid functional; Quantum mechanics; Physical chemistry; Physics; Solvent; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.00553642451510236,"gpt":0.2353606206703918,"spread":0.2298241961552894,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00003447693,0.0001201282,0.0001845112,0.00000682458,0.0000534145,0.00001489626,0.0001373749,0.00001970451,0.0005248025],"category_scores_gemma":[0.000005800253,0.00009881932,0.00008947239,0.0001016065,0.00006900231,0.0001102197,0.00002754108,0.0002240838,0.000004795013],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003324729,"about_ca_system_score_gemma":0.00008341037,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.843791e-7,"about_ca_topic_score_gemma":8.520136e-9,"domain_scores_codex":[0.999239,0.000003209868,0.000250683,0.00009446121,0.0002813034,0.0001314034],"domain_scores_gemma":[0.9991378,0.00008016187,0.0003051402,0.00007083519,0.0003198452,0.00008627699],"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":[0.0004448247,0.0008713357,0.0296458,0.0001427805,0.00107686,0.0001452056,0.00024204,0.8235324,0.1259773,0.0002972653,0.004673209,0.01295102],"study_design_scores_gemma":[0.002861227,0.00005610899,0.001288111,0.0001847647,0.0001141368,0.0004184272,0.0006171199,0.0002643594,0.3312903,0.6492553,0.01309382,0.0005562812],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9370992,0.00007472107,0.01548036,0.0002144257,0.00002092535,0.00001948707,0.00000692297,0.000009391739,0.04707455],"genre_scores_gemma":[0.9953578,0.000001498165,0.003096812,0.00002460736,0.0007646894,0.000001527586,0.00001391175,0.00001283701,0.0007263547],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.823268,"threshold_uncertainty_score":0.574622,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2037535298","doi":"10.1002/jcc.10128","title":"Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation","year":2002,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3475,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"TransCanada (Canada); Merck Canada Inc. (Canada); Concordia University; Boehringer Ingelheim (Canada)","funders":"","keywords":"Delocalized electron; Chemistry; Solvation; Ab initio; Formal charge; Computational chemistry; Molecule; Partial charge; Charge (physics); Ab initio quantum chemistry methods; Dimer; Basis set; Density functional theory; Physics; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.0279184639037384,"gpt":0.2685556804498454,"spread":0.240637216546107,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007851289,0.0001027746,0.0002116941,0.00002033026,0.000078417,0.00001270093,0.00006183413,0.00002691795,0.00004456292],"category_scores_gemma":[0.00001381183,0.0001005935,0.0000686464,0.000072945,0.00005302609,0.0001086285,0.0000359658,0.0001070155,6.981955e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003591259,"about_ca_system_score_gemma":0.00002039637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001446784,"about_ca_topic_score_gemma":7.628048e-9,"domain_scores_codex":[0.9990751,0.00001397846,0.0004505831,0.0001108058,0.0002661509,0.0000833852],"domain_scores_gemma":[0.9989308,0.00006131932,0.0005812795,0.0000608167,0.0003188761,0.00004694758],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000008648546,0.0001234567,0.000238385,0.00002489218,0.00004587489,1.061458e-7,0.0001291974,0.8288984,0.1686527,0.0006904605,0.00007397048,0.001113889],"study_design_scores_gemma":[0.000768057,0.00002325975,0.0002592534,0.0000330209,0.00004034721,0.000002780288,0.00004099128,0.3115283,0.5784293,0.1087169,0.00001104612,0.000146694],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8861368,0.00004531513,0.1133657,0.00009979388,0.00003042948,0.00003483611,0.00002943886,0.000004440248,0.0002531652],"genre_scores_gemma":[0.9946058,0.000005027889,0.004991022,0.0000117005,0.0002661149,0.000001333113,0.00006215517,0.000008830351,0.00004797292],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5173701,"threshold_uncertainty_score":0.4102086,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1971803965","doi":"10.1002/jcc.20570","title":"Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with <i>ab initio</i> quantum mechanics calculations","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":645,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Basis set; Density functional theory; van der Waals force; Ab initio; Dispersion (optics); Wave function; Chemistry; Scaling; London dispersion force; Computational chemistry; Linear scale; Function (biology); Statistical physics; Molecular physics; Quantum mechanics; Physics; Mathematics; Molecule; Geometry","retraction":null,"screen_n_in":null,"score":{"opus":0.01189692929291489,"gpt":0.2522704821734488,"spread":0.2403735528805339,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001390609,0.0001641429,0.0002260073,0.00004748755,0.000106085,0.0000278745,0.000094139,0.00009007868,0.00002503596],"category_scores_gemma":[0.00002195088,0.0001303555,0.00006992333,0.0001067932,0.0001700671,0.00003097233,0.00004359227,0.0001411302,1.839176e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003550447,"about_ca_system_score_gemma":0.0001413941,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004940809,"about_ca_topic_score_gemma":0.000003651804,"domain_scores_codex":[0.9989362,0.00003264671,0.0003718699,0.0001853219,0.0003596482,0.0001142853],"domain_scores_gemma":[0.9987862,0.00006913006,0.0004265648,0.0001115525,0.0005236765,0.00008293581],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002915723,0.0004983836,0.01410916,0.0001165745,0.0002452945,0.00001540249,0.00004386245,0.08962664,0.8915511,0.0001267453,0.0005986292,0.0001525],"study_design_scores_gemma":[0.003316709,0.0008257528,0.05063178,0.0001902341,0.0002151087,0.001581771,0.0008631197,0.003863239,0.9335998,0.003866557,0.0006420297,0.000403935],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9687235,0.0001807787,0.03082245,0.00007051191,0.00003493153,0.00003990219,0.00003588804,0.000007132569,0.00008492051],"genre_scores_gemma":[0.9972465,0.00001772269,0.001933087,0.00004744719,0.0001914008,0.000001690006,0.0005145116,0.0000152104,0.00003241026],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0857634,"threshold_uncertainty_score":0.5315742,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2071244000","doi":"10.1002/jcc.20030","title":"Even‐tempered slater‐type orbitals revisited: From hydrogen to krypton","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":260,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia; University of British Columbia Hospital","funders":"","keywords":"Atomic orbital; Basis set; Basis (linear algebra); Type (biology); Slater-type orbital; Set (abstract data type); Molecular orbital; STO-nG basis sets; Krypton; Computational chemistry; Computer science; Physics; Statistical physics; Atomic physics; Mathematics; Linear combination of atomic orbitals; Chemistry; Quantum mechanics; Molecule; Geometry; Argon","retraction":null,"screen_n_in":null,"score":{"opus":0.008351918759705222,"gpt":0.2607552299426126,"spread":0.2524033111829074,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004460009,0.0001485216,0.0002755645,0.00001874172,0.00005907164,0.00002194686,0.0001859459,0.00002990491,0.0001552083],"category_scores_gemma":[0.00001987274,0.0001398248,0.0001353147,0.000145366,0.00002752884,0.0001266261,0.00006333364,0.0001998025,0.00003799515],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008608164,"about_ca_system_score_gemma":0.0001010135,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006016517,"about_ca_topic_score_gemma":2.655092e-8,"domain_scores_codex":[0.9989862,0.000006678777,0.0004019552,0.0001448518,0.0003117064,0.0001485618],"domain_scores_gemma":[0.9990311,0.00008782774,0.0002860211,0.0001003195,0.0003567556,0.0001379488],"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":[0.00009857001,0.0002024997,0.001481146,0.00002330147,0.0004207198,0.00001433499,0.0002843041,0.5479665,0.4467936,0.000225871,0.001322964,0.001166107],"study_design_scores_gemma":[0.0006950602,0.00002949102,0.0002888756,0.0001166337,0.00003415515,0.000005953239,0.0000733936,0.0000100288,0.392939,0.604408,0.00122886,0.0001705533],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9907442,0.0001476435,0.006642869,0.0004007689,0.00005612711,0.00004343871,0.00004847012,0.000009893514,0.001906613],"genre_scores_gemma":[0.9898294,0.000001435846,0.008977554,0.0001120899,0.000934712,0.000001421552,0.00006337793,0.00001721925,0.0000628369],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6041821,"threshold_uncertainty_score":0.5701889,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2066507577","doi":"10.1002/jcc.21968","title":"SPINE X: Improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles","year":2011,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":254,"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":"National Institute of General Medical Sciences; National Institutes of Health","keywords":"CASP; Protein structure prediction; Protein secondary structure; Computer science; Algorithm; Torsion (gastropod); Protein structure; Ab initio; Artificial neural network; Biological system; Artificial intelligence; Chemistry; Physics; Nuclear magnetic resonance; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.005290869777280609,"gpt":0.1957640220450192,"spread":0.1904731522677386,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001230854,0.0001355097,0.0001719844,0.00002069684,0.00006648189,0.00001523616,0.00008898246,0.0001425075,0.00002832391],"category_scores_gemma":[0.00003408435,0.0001129606,0.00004578033,0.00005430518,0.00007419996,0.00002607254,0.00004570131,0.000228658,3.317548e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002288438,"about_ca_system_score_gemma":0.0001366751,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008374492,"about_ca_topic_score_gemma":0.000001549134,"domain_scores_codex":[0.9991108,0.00002019974,0.0003736101,0.0001633272,0.0002283453,0.0001036955],"domain_scores_gemma":[0.9989454,0.000006200021,0.0005837585,0.00007490536,0.0003161941,0.00007355383],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003199347,0.00004264828,0.00524201,0.0001669156,0.00007760042,0.000003253179,0.00005398734,0.01243099,0.9808819,0.000001474131,0.00004337255,0.0007359015],"study_design_scores_gemma":[0.001895573,0.0007887348,0.01631591,0.000161445,0.00005681128,0.0002924263,0.0001275107,0.01266841,0.9670176,0.0004002114,0.000121965,0.0001534164],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.974345,0.0007384571,0.02459184,0.00001029331,0.00003765382,0.000108178,0.0000879498,0.000006198792,0.00007449033],"genre_scores_gemma":[0.983602,0.00002366264,0.01589943,0.000007872286,0.0001030603,0.000001382398,0.0002734377,0.00001441655,0.00007475714],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01386433,"threshold_uncertainty_score":0.4606401,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2161077193","doi":"10.1002/jcc.10385","title":"Time‐reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":238,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Public Health Agency of Canada","keywords":"Polarizability; Molecular dynamics; Relaxation (psychology); Predictor–corrector method; Field (mathematics); Energy (signal processing); Dynamics (music); Molecule; Order (exchange); Statistical physics; Force field (fiction); Computational chemistry; Applied mathematics; Computer science; Mathematics; Physics; Chemistry; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.005433303964592956,"gpt":0.2543442661237289,"spread":0.2489109621591359,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002049355,0.0001254806,0.0002961289,0.00002386735,0.00006161749,0.00001405927,0.0001299479,0.00004211806,0.0003215445],"category_scores_gemma":[0.00005245315,0.0001187373,0.0002129698,0.0001073966,0.00004486989,0.00007279118,0.00001982347,0.0001418104,0.000001095021],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008483248,"about_ca_system_score_gemma":0.0002577696,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006886962,"about_ca_topic_score_gemma":4.806566e-8,"domain_scores_codex":[0.9990838,0.0000223333,0.0003779855,0.0001109517,0.000239054,0.0001658876],"domain_scores_gemma":[0.998867,0.0002525913,0.0003822224,0.00006702782,0.0003549196,0.00007619077],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002572671,0.0007626791,0.003154074,0.0002957781,0.001376854,0.000006182795,0.000187974,0.2135951,0.7553505,0.01975205,0.004751712,0.0005098503],"study_design_scores_gemma":[0.0009883022,0.00007331443,0.00003444456,0.00005392908,0.0001123833,0.0000121281,0.0001756896,0.0248922,0.8231162,0.1491174,0.001268101,0.0001559008],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3496798,0.0002612349,0.6430672,0.0000979987,0.00008552222,0.00008381508,0.0002291113,0.000006929876,0.006488342],"genre_scores_gemma":[0.8398548,0.000001680568,0.1594403,0.00002807714,0.0001498553,0.000004791743,0.0001072799,0.00002158956,0.0003916397],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.490175,"threshold_uncertainty_score":0.4841967,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2097311086","doi":"10.1002/jcc.23608","title":"Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential","year":2014,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":194,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Saint Mary's University; Mount Saint Vincent University; Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Mount Saint Vincent University","keywords":"Delocalized electron; Electron; Electron delocalization; Chemical physics; Electron density; Electron localization function; Chemistry; Molecular physics; Computational chemistry; Materials science; Atomic physics; Physics; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.004743505077815047,"gpt":0.2020176168324946,"spread":0.1972741117546796,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001604228,0.0001005185,0.0001918502,0.000006370536,0.0001682235,0.00004465887,0.00009055049,0.00003190961,0.000002512872],"category_scores_gemma":[0.00004564926,0.00004827718,0.00005088425,0.00006628924,0.0002316431,0.00003994054,0.00005984055,0.0001833372,5.257161e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001190377,"about_ca_system_score_gemma":0.00003104255,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002405515,"about_ca_topic_score_gemma":2.200047e-7,"domain_scores_codex":[0.9992737,0.00007533219,0.0002716667,0.00009663867,0.0001818717,0.0001008261],"domain_scores_gemma":[0.9994051,0.000145358,0.0002280257,0.0000499866,0.0001453571,0.00002621008],"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":[0.001375294,0.0002496007,0.0261583,0.0001407258,0.000729766,0.000001341617,0.0008812801,0.1077323,0.832582,0.02755764,0.00007743013,0.002514286],"study_design_scores_gemma":[0.001060977,0.00007301947,0.00451967,0.00007264459,0.0001855606,0.00002102925,0.0001003767,0.7212307,0.1415613,0.1310336,0.00001678737,0.0001244666],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8895919,0.0005559434,0.1092025,0.0005641941,0.00001337844,0.0000576081,0.000004077208,0.000002289441,0.000008091857],"genre_scores_gemma":[0.9995528,0.00006754604,0.0001003376,0.00008522445,0.0001734308,0.000001708157,0.00001238091,0.000005370656,0.000001186825],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6910207,"threshold_uncertainty_score":0.1968686,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2163449716","doi":"10.1002/jcc.20918","title":"Prediction of protein structural class using novel evolutionary collocation‐based sequence representation","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Machine Learning in Bioinformatics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":172,"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":"","keywords":"Computer science; Benchmark (surveying); Classifier (UML); Artificial intelligence; Pattern recognition (psychology); Representation (politics); Support vector machine; Sequence (biology); Protein methods; Class (philosophy); Pseudo amino acid composition; Data mining; Machine learning; Sequence analysis; Amino acid; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.03889561558284672,"gpt":0.2932569067144774,"spread":0.2543612911316307,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001304066,0.00009524165,0.0001294718,0.0000455291,0.0000890758,0.000006602374,0.0001382106,0.00009564211,0.0000225482],"category_scores_gemma":[0.0002282509,0.0000961184,0.00009179258,0.000132421,0.0001216885,0.00002013929,0.00002733318,0.0001406708,3.239716e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000643354,"about_ca_system_score_gemma":0.0005556899,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003638451,"about_ca_topic_score_gemma":9.263479e-8,"domain_scores_codex":[0.998858,0.00002615667,0.0005354511,0.00009598213,0.0003994562,0.00008491505],"domain_scores_gemma":[0.9983259,0.00002567,0.0007394713,0.0001112057,0.0007465539,0.00005122888],"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":[0.00006934657,0.0000256234,0.004334923,0.00004759799,0.00002685028,0.000001021069,0.00002469447,0.5113055,0.4840326,0.000007397284,0.00008821076,0.00003617195],"study_design_scores_gemma":[0.001966701,0.0002246651,0.03373256,0.0001336334,0.00003951598,0.001583673,0.00007727627,0.5301853,0.4306143,0.0007209118,0.0005217151,0.0001997453],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9425746,0.00006695339,0.0569228,0.00007067402,0.0000598125,0.00008015293,0.00004336253,0.000004640713,0.0001770175],"genre_scores_gemma":[0.9177994,0.000002402329,0.08170687,0.000028397,0.0001947949,0.000001534123,0.0002012321,0.000008521509,0.00005685396],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0534183,"threshold_uncertainty_score":0.3919595,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2952736849","doi":"10.1002/jcc.26003","title":"Nine questions on energy decomposition analysis","year":2019,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":153,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University; McMaster University","funders":"","keywords":"Decomposition; Energy (signal processing); Computer science; Chemistry; Mathematics; Statistics","retraction":null,"screen_n_in":null,"score":{"opus":0.004302534479892938,"gpt":0.2718536787398065,"spread":0.2675511442599136,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0004775684,0.00009576993,0.00022563,0.0001110699,0.0000649631,0.00008327173,0.0002702682,0.00004316789,0.003959688],"category_scores_gemma":[0.00007411598,0.00008288312,0.0001241544,0.0002943749,0.00004141396,0.0001589686,0.00002988815,0.0001106567,0.00009221015],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000730253,"about_ca_system_score_gemma":0.0000943733,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007972241,"about_ca_topic_score_gemma":3.140943e-7,"domain_scores_codex":[0.9987029,0.00006715894,0.0004051162,0.0001498214,0.0005551208,0.0001199209],"domain_scores_gemma":[0.9988223,0.0002006633,0.0004885313,0.0001225941,0.0002841624,0.00008172489],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002870725,0.00003908781,0.0006961828,0.000007874259,0.00002209491,0.000004426678,0.00001262781,0.632342,0.3664566,0.0001772639,0.0001496199,0.00006349663],"study_design_scores_gemma":[0.001547321,0.0004327911,0.06837253,0.0002245901,0.0004020605,0.0005318663,0.00005135535,0.1412811,0.7577232,0.02536103,0.003428086,0.0006440431],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9746081,0.00002632722,0.02246131,0.0003218778,0.0002655945,0.00001612763,0.000008389576,0.00001833856,0.002273893],"genre_scores_gemma":[0.9871503,0.000001873326,0.01200104,0.0001645949,0.000187424,8.020362e-7,0.00001603057,0.000006354762,0.0004716478],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4910609,"threshold_uncertainty_score":0.9969508,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1980703922","doi":"10.1002/jcc.20909","title":"The minimized dead‐end elimination criterion and its application to protein redesign in a hybrid scoring and search algorithm for computing partition functions over molecular ensembles","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":140,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"National Institute of General Medical Sciences","keywords":"Computer science; Conformational isomerism; Energy minimization; Algorithm; Energy (signal processing); Pruning; Mathematical optimization; Chemistry; Computational chemistry; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.009618476639292398,"gpt":0.2636173987343833,"spread":0.2539989220950909,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002642152,0.00008350077,0.00009805925,0.00003367617,0.0001578707,0.00002618864,0.0000576593,0.0000506204,5.425504e-7],"category_scores_gemma":[0.00008257654,0.00007538532,0.00003489494,0.00005734662,0.00003515286,0.00001136725,0.00003423942,0.00008250953,9.4446e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002612673,"about_ca_system_score_gemma":0.00007738536,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001557807,"about_ca_topic_score_gemma":6.349565e-7,"domain_scores_codex":[0.9993021,0.00002987889,0.0002580354,0.0001449227,0.0001563658,0.0001086234],"domain_scores_gemma":[0.9994492,0.00005208299,0.0001309873,0.00005247282,0.0002584622,0.00005682019],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001947688,0.00002651528,0.00006807033,0.00004270545,0.0000240335,0.000005265652,0.00005013405,0.01737595,0.9551132,0.00003289506,0.00003048379,0.02703602],"study_design_scores_gemma":[0.001962657,0.0002961506,0.005034648,0.0001091326,0.00002340674,0.0006428465,0.0001014064,0.1789091,0.8088861,0.003336244,0.0004734263,0.0002249539],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6520559,0.0003283056,0.3472398,0.0001580204,0.00001348606,0.0001879515,0.000007230972,0.000001812728,0.000007534365],"genre_scores_gemma":[0.9815134,0.00003289754,0.01818146,0.00003721054,0.0001335566,0.00002169409,0.00004926732,0.000008929112,0.00002158312],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3294575,"threshold_uncertainty_score":0.3074124,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2043587082","doi":"10.1002/jcc.21124","title":"Stability of carbon‐centered radicals: Effect of functional groups on the energetics of addition of molecular oxygen","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":135,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Carleton University","funders":"","keywords":"Radical; Bond-dissociation energy; Chemistry; Dissociation (chemistry); Oxygen; Density functional theory; Computational chemistry; Unpaired electron; Carbon fibers; Physical chemistry; Chemical physics; Materials science; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.01490418267066796,"gpt":0.2182381639825256,"spread":0.2033339813118576,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003591204,0.0001398455,0.0004579665,0.00003311808,0.00002752182,0.000002120069,0.0002193087,0.0001112146,0.0005393268],"category_scores_gemma":[0.0003707279,0.0001032619,0.0003410786,0.000111279,0.0003847312,0.00003222481,0.00002950416,0.0002373253,1.66509e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004534042,"about_ca_system_score_gemma":0.0001792793,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003646949,"about_ca_topic_score_gemma":7.689665e-8,"domain_scores_codex":[0.9978539,0.00006402103,0.0009583084,0.0001141394,0.0009048512,0.0001048139],"domain_scores_gemma":[0.9973052,0.0007642451,0.001220981,0.0001691204,0.0004689505,0.00007154686],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0005213273,0.0004670414,0.002608808,0.0007511553,0.0002360353,0.00001151995,0.0000456429,0.0142506,0.9806273,0.000075798,0.0002395495,0.0001652205],"study_design_scores_gemma":[0.001093379,0.0001492982,0.004836878,0.0003192293,0.00006036851,0.00008380567,0.00003010288,0.001192816,0.9909825,0.001150144,0.0000274626,0.00007403703],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9981844,0.0003103621,0.0003237703,0.00008736803,0.00004339927,0.00003123021,0.0001286859,0.000003217049,0.0008875284],"genre_scores_gemma":[0.9995645,0.00003192178,0.0002232858,0.000009998329,0.000110006,0.000001300848,0.00003737799,0.00001134807,0.00001024031],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01305779,"threshold_uncertainty_score":0.590525,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2063846924","doi":"10.1002/jcc.20451","title":"Metal–thiolate bonds in bioinorganic chemistry","year":2006,"lang":"en","type":"review","venue":"Journal of Computational Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":132,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"National Institute of General Medical Sciences; Natural Sciences and Engineering Research Council of Canada","keywords":"Ionic bonding; Chemistry; Covalent bond; Crystallography; Chemical bond; Bioinorganic chemistry; Metal; Pi bond; Ligand (biochemistry); Hydrogen bond; Electron transfer; Redox; Molecular orbital; Bond order; Inorganic chemistry; Computational chemistry; Ion; Bond length; Photochemistry; Molecule; Stereochemistry; Crystal structure; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.05607848127618029,"gpt":0.3222527947573917,"spread":0.2661743134812114,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005075155,0.0004139307,0.002274788,0.000120815,0.00003598957,0.00003712188,0.00028526,0.0003380396,0.0005692025],"category_scores_gemma":[0.0001735335,0.000304144,0.0008103096,0.0003280195,0.00007023829,0.00007261529,0.00006149619,0.0009899543,0.00002298424],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002573579,"about_ca_system_score_gemma":0.001106669,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000025759,"about_ca_topic_score_gemma":1.17778e-7,"domain_scores_codex":[0.9970967,0.00006226127,0.001726028,0.0002453751,0.0006365097,0.0002331576],"domain_scores_gemma":[0.997828,0.000248331,0.00126644,0.000207601,0.0002988303,0.0001508017],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0004250344,0.001922323,0.0001045117,0.2427038,0.003655076,0.001882993,0.0000890113,0.002402366,0.02047078,0.00002230828,0.0117588,0.714563],"study_design_scores_gemma":[0.0006669917,0.00005810701,0.00003545313,0.01464293,0.001250436,0.005777745,0.000008847685,0.00005886021,0.001728448,0.0008384337,0.9745426,0.0003911953],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.002528385,0.9905799,0.00002611085,0.0000668201,0.0000620763,0.0001199967,0.00002010503,0.0000125045,0.006584127],"genre_scores_gemma":[0.00176483,0.9915307,0.001615656,0.00004912034,0.001080439,0.000007020181,0.0001946587,0.0000856493,0.003671957],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9627838,"threshold_uncertainty_score":0.9999411,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2134786914","doi":"10.1002/jcc.21694","title":"Three‐dimensional visualization of the first hyperpolarizability tensor","year":2010,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":129,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada; Ontario Centres of Excellence","keywords":"Hyperpolarizability; Second-harmonic generation; Anisotropy; Visualization; Tensor (intrinsic definition); Polarization (electrochemistry); Molecule; Representation (politics); Materials science; Physics; Chemistry; Optics; Computer science; Quantum mechanics; Mathematics; Polarizability; Physical chemistry; Geometry; Artificial intelligence","retraction":null,"screen_n_in":null,"score":{"opus":0.01348858858994639,"gpt":0.2911174262974346,"spread":0.2776288377074882,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0006713325,0.0000784294,0.0001708632,0.00001970787,0.00008872084,0.00003561312,0.0003559404,0.00007720576,0.00106847],"category_scores_gemma":[0.0005779743,0.00005134101,0.00009484971,0.000118072,0.0002566847,0.0001046174,0.0001068543,0.0002137731,0.00001225973],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002684517,"about_ca_system_score_gemma":0.0002809294,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005675157,"about_ca_topic_score_gemma":0.000003148541,"domain_scores_codex":[0.9985061,0.00002495076,0.000489564,0.0001019615,0.0007603907,0.0001169895],"domain_scores_gemma":[0.9982563,0.0002848728,0.0003530675,0.0001493031,0.0008853382,0.00007113419],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00006431748,0.0001291761,0.004759019,0.00006287888,0.000006998333,0.00000172518,0.00001184652,0.00568868,0.9889155,0.0001818676,0.0001411239,0.00003686358],"study_design_scores_gemma":[0.0003738419,0.00002937732,0.05543991,0.0000384223,0.00001203197,0.0001434994,0.000003783205,0.002417019,0.9287263,0.01236319,0.0003800175,0.00007267335],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980609,0.00001212405,0.0006419476,0.0007175769,0.0003566167,0.00005484875,0.00002205406,0.000005712459,0.0001282389],"genre_scores_gemma":[0.9911221,2.475636e-7,0.008497921,0.00004800906,0.0003046739,8.038019e-7,0.000003047927,0.000008483493,0.00001467376],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06018927,"threshold_uncertainty_score":0.9998447,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2075662710","doi":"10.1002/jcc.21417","title":"How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree‐Fock, DFT, and MP2 on a biologically relevant set of molecules","year":2009,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":127,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"","keywords":"Density functional theory; Dipole; Chemistry; Atoms in molecules; Basis set; Molecule; Computational chemistry; Quadrupole; Atomic physics; Molecular physics; Physics","retraction":null,"screen_n_in":null,"score":{"opus":0.01523888115442582,"gpt":0.2684962313017114,"spread":0.2532573501472855,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001180053,0.0001635171,0.000315402,0.00004635878,0.00005836827,0.00003429487,0.0001508931,0.0001056223,0.00002044454],"category_scores_gemma":[0.0001332992,0.0001074479,0.0001426234,0.000065139,0.00009687746,0.00003587435,0.0000246341,0.0004588166,4.063245e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003393939,"about_ca_system_score_gemma":0.00006975402,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000115595,"about_ca_topic_score_gemma":8.818054e-7,"domain_scores_codex":[0.9989533,0.00004822228,0.0003783616,0.0001584375,0.0003310867,0.0001305617],"domain_scores_gemma":[0.9987575,0.0001894345,0.0006499219,0.0001193996,0.0002267053,0.00005700786],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003049317,0.0001128819,0.0002235929,0.00009368443,0.0001913484,0.00001462336,0.000113599,0.01409185,0.983288,0.0004334322,0.00006069217,0.001071391],"study_design_scores_gemma":[0.0005015252,0.000254806,0.0008135465,0.0002646142,0.0000753792,0.0002810549,0.0005902952,0.001049744,0.9841383,0.01166757,0.0002411734,0.0001219589],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9954706,0.001209319,0.001524961,0.001551214,0.00001032683,0.00004573413,0.0000468358,0.000005528327,0.0001354447],"genre_scores_gemma":[0.9989008,0.00003714941,0.0008753831,0.0001125175,0.0000346568,0.000001188545,0.0000122024,0.000007758485,0.00001839866],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0130421,"threshold_uncertainty_score":0.4381596,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2138461375","doi":"10.1002/jcc.20454","title":"Performance of DFT in modeling electronic and structural properties of cobalamins","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Porphyrin Metabolism and Disorders","field":"Biochemistry, Genetics and Molecular Biology","cited_by":121,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Bond length; Density functional theory; Bond-dissociation energy; Bond strength; Bond; Computational chemistry; Dissociation (chemistry); Chemistry; Materials science; Electronic structure; Molecule; Nanotechnology; Physical chemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.004092458347022754,"gpt":0.1987263848592435,"spread":0.1946339265122208,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008686377,0.00005707409,0.0001219837,0.00002155764,0.00001091179,0.000002766274,0.00006700988,0.00004010152,0.000002086406],"category_scores_gemma":[0.00001455511,0.00004941869,0.00003663606,0.0000373235,0.00004883527,0.000006487448,0.00001798627,0.00006100969,2.474479e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000005990521,"about_ca_system_score_gemma":0.0001276392,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000693222,"about_ca_topic_score_gemma":0.000001328142,"domain_scores_codex":[0.999448,0.000007769676,0.0002900317,0.00005718693,0.000118655,0.00007832798],"domain_scores_gemma":[0.9996345,0.000003600835,0.0001760562,0.00003677004,0.0001339934,0.00001505817],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001074405,0.00002307522,0.01179149,0.00008663832,0.00001306817,3.163865e-7,0.00001449292,0.3754256,0.6123413,0.000014048,0.000007299645,0.0001751253],"study_design_scores_gemma":[0.001606291,0.000138442,0.03034813,0.00009375613,0.00002353837,0.0001175882,0.00009870248,0.07242714,0.892023,0.002909801,0.00006205697,0.0001516038],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967949,0.002833281,0.0001946701,0.00001411311,0.00001216656,0.00001825608,0.00000257189,5.217974e-7,0.0001295274],"genre_scores_gemma":[0.999402,0.0001007822,0.0004065438,0.000006009799,0.00005537006,3.355616e-7,0.000009304491,0.000003801437,0.00001585697],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3029985,"threshold_uncertainty_score":0.2015236,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2139785321","doi":"10.1002/jcc.21726","title":"Combination of the CHARMM27 force field with united‐atom lipid force fields","year":2010,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":112,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Canadian Institutes of Health Research","keywords":"Force field (fiction); Lipid bilayer; Nucleic acid; Chemistry; Molecular dynamics; Field (mathematics); Atom (system on chip); Computational science; Computer science; Computational chemistry; Membrane; Mathematics; Biochemistry; Artificial intelligence","retraction":null,"screen_n_in":null,"score":{"opus":0.004409029815337312,"gpt":0.2315846290862448,"spread":0.2271755992709075,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008873589,0.00008547888,0.0001054002,0.00002001837,0.00004376961,0.00001028912,0.0002181577,0.0001223635,0.00004358048],"category_scores_gemma":[0.00004820662,0.00005623277,0.00009683828,0.0000847469,0.00005525732,0.000005930755,0.00003472202,0.0002588544,2.512964e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000004702816,"about_ca_system_score_gemma":0.0001558478,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001332368,"about_ca_topic_score_gemma":0.00000216318,"domain_scores_codex":[0.9993777,0.00001128283,0.0002290363,0.00008021646,0.0002228313,0.00007888917],"domain_scores_gemma":[0.9991428,0.00003705163,0.0003014047,0.0001304487,0.0003439806,0.0000442746],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001071365,0.00005097019,0.002552921,0.00003948418,0.00003995407,0.00000140768,0.00003092304,0.002226518,0.9937261,0.00007649165,0.0006872604,0.0004608206],"study_design_scores_gemma":[0.0006831873,0.0001445962,0.002721886,0.00002462149,0.00003449609,0.0002271876,0.00002112506,0.00004734736,0.990169,0.0004683565,0.005382361,0.00007585996],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997259,0.00001247212,0.001065358,0.0005547534,0.0002199048,0.00005525478,0.000005555089,0.000001878452,0.0008258238],"genre_scores_gemma":[0.9979665,0.000003558803,0.0005913366,0.0002583535,0.0004210233,0.000001489622,0.00002611933,0.000007740849,0.0007238417],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004695101,"threshold_uncertainty_score":0.2293106,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2130173471","doi":"10.1002/jcc.10340","title":"<i>Ab initio</i> quality properties for macromolecules using the ADMA approach","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":109,"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":"Alexander von Humboldt-Stiftung","keywords":"Ab initio; Dipole; Molecule; Linear scale; Quantum; Quality (philosophy); Scaling; Computational chemistry; Chemistry; Ab initio quantum chemistry methods; Molecular physics; Statistical physics; Physics; Quantum mechanics; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.03097707733678349,"gpt":0.2861922674727466,"spread":0.2552151901359631,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003129996,0.0001035592,0.0001280939,0.000009711868,0.0001031209,0.00003003254,0.0001600271,0.00008417054,0.000003069387],"category_scores_gemma":[0.0001713347,0.00007172587,0.0001400181,0.00004324034,0.0000845125,0.000005484269,0.00002248651,0.0001077309,1.087318e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001686001,"about_ca_system_score_gemma":0.0002550916,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.497154e-7,"about_ca_topic_score_gemma":1.065213e-7,"domain_scores_codex":[0.9992273,0.00004817035,0.0003150252,0.0001095902,0.0001851887,0.0001147133],"domain_scores_gemma":[0.999189,0.00002545089,0.0002818178,0.0001044999,0.0003542154,0.00004504372],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002204299,0.00007582663,0.000163038,0.0001394746,0.0001418859,0.000001897083,0.00004689949,0.08738043,0.9108017,0.0004016699,0.0003289999,0.0002977129],"study_design_scores_gemma":[0.001452366,0.000132608,0.0001306091,0.00003784456,0.00006801365,0.001191447,0.0004281437,0.00222802,0.9641292,0.02215699,0.007737168,0.000307575],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8400389,0.000953322,0.157931,0.00007169319,0.0000596746,0.00009740856,0.00001896649,0.000002484172,0.0008265004],"genre_scores_gemma":[0.9672781,0.00001052995,0.03210207,0.0002429897,0.0002571868,0.000004791455,0.0000338665,0.00001238202,0.00005812334],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1272392,"threshold_uncertainty_score":0.2924896,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2108024369","doi":"10.1002/jcc.20545","title":"Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":104,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Octet; Electron pair; Hypervalent molecule; Chemistry; Molecule; Lewis acids and bases; Pauli exclusion principle; Chemical bond; Electron; Covalent bond; Atoms in molecules; Electron density; Density functional theory; Computational chemistry; Quantum mechanics; Physics; Physical chemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.002943926472156081,"gpt":0.2100241752912429,"spread":0.2070802488190868,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003757496,0.0001413794,0.0001779327,0.00001147802,0.0002621166,0.0001422604,0.000326919,0.00006061273,0.00004995653],"category_scores_gemma":[0.0001188169,0.00006189846,0.0001972938,0.00008343894,0.0003895,0.00004913403,0.00009536724,0.0005225645,8.377984e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000029456,"about_ca_system_score_gemma":0.00005999296,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001005964,"about_ca_topic_score_gemma":0.000006820903,"domain_scores_codex":[0.9989128,0.00005478796,0.0003585203,0.0001372357,0.0003864698,0.00015026],"domain_scores_gemma":[0.9978788,0.00149362,0.000249183,0.0001880721,0.0001341022,0.0000562594],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.004046813,0.0005877796,0.001238847,0.0001282396,0.002158636,0.00006233112,0.003702172,0.03539047,0.7081436,0.003867922,0.2365374,0.004135772],"study_design_scores_gemma":[0.01088001,0.00003680967,0.004206494,0.0002067957,0.0007760226,0.002205238,0.001731073,0.006673836,0.3876529,0.1305838,0.4544654,0.0005815552],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9591013,0.002509485,0.0005183499,0.03351717,0.00005419611,0.00008738697,0.00003792103,0.00001164293,0.004162536],"genre_scores_gemma":[0.9980314,0.00003154537,0.000155327,0.0004943174,0.0008284327,0.00001301434,0.00002961327,0.00001108363,0.0004052358],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3204907,"threshold_uncertainty_score":0.2524146,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2167068661","doi":"10.1002/jcc.10328","title":"Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":103,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Solvation; Chemistry; Cyclohexane; Thermodynamic integration; Histidine; Molecular dynamics; Side chain; Force field (fiction); OPLS; Glycine; Atom (system on chip); Computational chemistry; Physical chemistry; Amino acid; Water model; Molecule; Organic chemistry; Biochemistry; Physics","retraction":null,"screen_n_in":null,"score":{"opus":0.007331183670084567,"gpt":0.2340864928716516,"spread":0.2267553092015671,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001858128,0.0001058112,0.0001576596,0.0000157992,0.00004973097,0.000009039309,0.0002636081,0.0001189556,0.000007952296],"category_scores_gemma":[0.00005744885,0.00005711628,0.0001925807,0.00005591569,0.00008718425,0.000007803464,0.00003676035,0.0001341715,2.197708e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001329564,"about_ca_system_score_gemma":0.0001177328,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006595315,"about_ca_topic_score_gemma":0.000002714949,"domain_scores_codex":[0.9991245,0.00005220905,0.000399945,0.00008999681,0.000220657,0.0001127389],"domain_scores_gemma":[0.9993318,0.00003913272,0.0001911184,0.0001769428,0.0002290267,0.00003193079],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00004707877,0.00001583698,0.0003296698,0.00003174567,0.00007935709,0.000001188675,0.00007084943,0.213447,0.7857198,0.0001196801,0.00003204798,0.0001056922],"study_design_scores_gemma":[0.0004442451,0.00005145197,0.0005917827,0.00002592573,0.00005034906,0.0001574305,0.00004919711,0.0007852642,0.9897861,0.007614817,0.0003706471,0.00007277326],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9675058,0.0003538466,0.03161516,0.0002457339,0.00007134252,0.00005189666,0.00001197303,0.000001104107,0.0001431166],"genre_scores_gemma":[0.9979771,0.00001599972,0.001701264,0.000121491,0.0001088704,7.131596e-7,0.00001526962,0.000008109172,0.0000512265],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2126618,"threshold_uncertainty_score":0.2329134,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2164505752","doi":"10.1002/jcc.20740","title":"Geometry optimization using generalized, chemically meaningful constraints","year":2007,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":102,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Manitoba","funders":"","keywords":"Spartan; Computer science; Quantum chemical; Gaussian; Mathematical optimization; Quantum; Algorithm; Computational science; Applied mathematics; Theoretical computer science; Computational chemistry; Mathematics; Chemistry; Physics; Molecule; Quantum mechanics; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.01274001014259882,"gpt":0.2602567938426333,"spread":0.2475167837000345,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0004299209,0.000242211,0.0003639188,0.000075806,0.0001039772,0.00005099822,0.000328391,0.000253717,0.00339995],"category_scores_gemma":[0.0002005289,0.0002450035,0.0003357433,0.0003297753,0.0002733559,0.0001615477,0.00004967505,0.0004735406,0.000002646567],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000190879,"about_ca_system_score_gemma":0.0002202388,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001078943,"about_ca_topic_score_gemma":3.785356e-8,"domain_scores_codex":[0.9977105,0.000007341148,0.0009931949,0.0002151558,0.0007467814,0.0003270232],"domain_scores_gemma":[0.9978665,0.0002335242,0.0007595717,0.000146516,0.0006686407,0.0003252695],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002132251,0.0002438812,0.002085789,0.0003152637,0.0003377791,0.000191747,0.00004152201,0.4801331,0.5150387,0.00008301079,0.0003503615,0.0009656473],"study_design_scores_gemma":[0.002420354,0.00001845296,0.0001162303,0.0002898762,0.000222929,0.00297592,0.0003653257,0.02375311,0.9650277,0.003194629,0.001036381,0.0005790365],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8129574,0.0002756386,0.1736699,0.00004397996,0.00005182364,0.0000152844,0.00001325485,0.00003292903,0.01293973],"genre_scores_gemma":[0.9456859,0.00001609828,0.05326412,0.00008679527,0.0007121405,3.244493e-7,0.00005248271,0.00002854047,0.0001536515],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4563799,"threshold_uncertainty_score":0.9990952,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2145352743","doi":"10.1002/jcc.20484","title":"An algorithm for three‐dimensional Voronoi S‐network","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Data Management and Algorithms","field":"Computer Science","cited_by":101,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Alexander von Humboldt-Stiftung","keywords":"Voronoi diagram; Delaunay triangulation; SPHERES; Algorithm; Realization (probability); Centroidal Voronoi tessellation; Computer science; Bowyer–Watson algorithm; Computational geometry; Mathematics; Geometry; Physics","retraction":null,"screen_n_in":null,"score":{"opus":0.008499045044182228,"gpt":0.2404819980159642,"spread":0.231982952971782,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004104216,0.0001190543,0.0001679586,0.00003641671,0.0001136205,0.0001591717,0.000714277,0.00004333065,0.00002303293],"category_scores_gemma":[0.000007940484,0.0001103314,0.0001178871,0.0001494206,0.00003100046,0.0007411228,0.00007842429,0.0001135107,0.00000398212],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003907659,"about_ca_system_score_gemma":0.0001157759,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000255859,"about_ca_topic_score_gemma":6.399558e-7,"domain_scores_codex":[0.9987334,0.00001246683,0.0004145912,0.0001800794,0.0004621361,0.0001973147],"domain_scores_gemma":[0.9989218,0.0001274685,0.0003435204,0.0001658032,0.0003567336,0.00008468616],"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":[0.00001494619,0.0002551624,0.0001590195,0.00002322108,0.00006682366,0.00003906386,0.000007427825,0.7948957,0.0003100274,0.003866729,0.03079047,0.1695714],"study_design_scores_gemma":[0.0006877973,0.00006958794,0.001942656,0.00002061118,0.00001444166,0.00009191257,0.000001937859,0.8024555,0.0004667201,0.1873064,0.006793465,0.0001489051],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.008978055,0.0001476597,0.9897296,0.0004048954,0.0003125215,0.0000607951,0.00001464619,0.00002886003,0.0003230035],"genre_scores_gemma":[0.0655343,8.351581e-7,0.9315661,0.0001686655,0.002375565,0.000003693006,0.0001168261,0.00001184903,0.0002222272],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.1834397,"threshold_uncertainty_score":0.4499184,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2148409192","doi":"10.1002/jcc.20528","title":"Chemical bonding: From Lewis to atoms in molecules","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":99,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Virial theorem; Electron density; Atoms in molecules; Chemical bond; Electron pair; Molecule; Quantum; Electron; Computational chemistry; Chemical physics; Chemistry; Topology (electrical circuits); Physics; Quantum mechanics; Mathematics; Combinatorics","retraction":null,"screen_n_in":null,"score":{"opus":0.01077845146921793,"gpt":0.2659355066985059,"spread":0.2551570552292879,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001531725,0.0002006221,0.0003273647,0.0000580363,0.00003463643,0.0000678967,0.0004850648,0.0001785551,0.0007288166],"category_scores_gemma":[0.0002172131,0.000212188,0.0001598385,0.0002154921,0.00006224447,0.0000973814,0.0001079261,0.0005905144,0.00001607239],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003641891,"about_ca_system_score_gemma":0.0002798722,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003948911,"about_ca_topic_score_gemma":0.000001857658,"domain_scores_codex":[0.9978696,0.00001011076,0.0007390252,0.0002447446,0.0008203622,0.0003162252],"domain_scores_gemma":[0.998796,0.0002370403,0.0002817256,0.0001777629,0.0002837026,0.0002236981],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009783143,0.0002660597,0.006734795,0.00009010924,0.0000459313,0.0002735981,0.0000492501,0.01925999,0.9685418,0.00007493482,0.004069737,0.0004959822],"study_design_scores_gemma":[0.001194014,0.000008815943,0.0009988402,0.0001699868,0.00001617898,0.0002083751,0.00006658604,0.0009046006,0.9613382,0.0276131,0.007208308,0.0002729959],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9858551,0.000190712,0.0004708979,0.0009561014,0.00002988115,0.00002348641,0.0000419904,0.00002114188,0.01241071],"genre_scores_gemma":[0.9905633,0.000001918372,0.007237658,0.00006579575,0.000841408,0.00000383425,0.00009993972,0.00002748728,0.001158672],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02753816,"threshold_uncertainty_score":0.8652776,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2132581719","doi":"10.1002/jcc.21053","title":"Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Machine Learning in Bioinformatics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":89,"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":"","keywords":"Feature selection; Computer science; Classifier (UML); Benchmark (surveying); Transmembrane protein; Feature (linguistics); Transmembrane domain; Integral membrane protein; Sequence (biology); Artificial intelligence; Pattern recognition (psychology); Membrane protein; Algorithm; Biological system; Chemistry; Amino acid; Membrane; Biology; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.008975504715840538,"gpt":0.2198560894298847,"spread":0.2108805847140442,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001576744,0.0001134609,0.0001710121,0.0000292418,0.00004725847,0.00000601422,0.0001676963,0.0001238001,0.0000491139],"category_scores_gemma":[0.000152529,0.0001038679,0.00009057983,0.0001167645,0.0001037717,0.000008612924,0.00003258,0.000207483,0.000002022763],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002655634,"about_ca_system_score_gemma":0.0002363601,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001743363,"about_ca_topic_score_gemma":7.318623e-8,"domain_scores_codex":[0.9989747,0.00002713935,0.0005012428,0.000084972,0.0003109435,0.0001010196],"domain_scores_gemma":[0.9988424,0.00001395673,0.0005065539,0.00009723552,0.0004713525,0.00006857127],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001800056,0.00008665826,0.001433523,0.00008930023,0.00008414259,0.000004535644,0.00005008371,0.01628686,0.9761193,0.000001301382,0.005577314,0.00008697021],"study_design_scores_gemma":[0.0008042724,0.0003520927,0.001156559,0.00005102321,0.00001736655,0.0005302533,0.00003496978,0.00309935,0.9905336,0.00007340225,0.003248856,0.00009828162],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968599,0.0001940703,0.001986767,0.00007021263,0.00006487477,0.00006174788,0.00002686019,0.000006295403,0.0007292875],"genre_scores_gemma":[0.9951514,0.00002715449,0.003857606,0.00003714248,0.0001480019,0.000001357777,0.000248581,0.00001220868,0.0005165319],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01441427,"threshold_uncertainty_score":0.423561,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2046806270","doi":"10.1002/jcc.21134","title":"An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":82,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional; Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología","keywords":"Grid; Partition (number theory); Quadrupole; Atoms in molecules; Dipole; Molecule; Mathematics; Algorithm; Physics; Quantum mechanics; Geometry; Combinatorics","retraction":null,"screen_n_in":null,"score":{"opus":0.01798312874499108,"gpt":0.2638205003230454,"spread":0.2458373715780543,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007453054,0.0001681243,0.0003372692,0.00003446043,0.0001076354,0.00001186001,0.0001893865,0.00002876863,0.0000184025],"category_scores_gemma":[0.000009840282,0.0001491421,0.0001312497,0.000140052,0.00008673695,0.0001091786,0.00003983358,0.0001682188,0.000003525097],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006233609,"about_ca_system_score_gemma":0.0001669709,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004874402,"about_ca_topic_score_gemma":3.547661e-8,"domain_scores_codex":[0.9987318,0.00001635339,0.000508266,0.0001576456,0.0004306643,0.0001552779],"domain_scores_gemma":[0.998598,0.00006039826,0.0004586452,0.0001147938,0.0006420172,0.0001261881],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00006069174,0.0002663483,0.007996075,0.00003049492,0.00006496549,0.000001200806,0.0001987435,0.8288425,0.162294,0.00003159242,0.0001426923,0.00007076217],"study_design_scores_gemma":[0.001771308,0.00009605497,0.006961214,0.0002060531,0.00004162457,0.0000144472,0.000153321,0.1305556,0.8536502,0.006089935,0.00009482249,0.00036544],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8738234,0.00004648887,0.1258025,0.00006408511,0.00004397862,0.00006894904,0.00001623697,0.00001057571,0.0001237682],"genre_scores_gemma":[0.97316,2.974301e-7,0.02645622,0.00002755987,0.0002678546,0.000003240967,0.00003208402,0.00001703835,0.00003568485],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6982869,"threshold_uncertainty_score":0.6081838,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2155057325","doi":"10.1002/jcc.20174","title":"Heuristic molecular lipophilicity potential (HMLP): A 2D‐QSAR study to LADH of molecular family pyrazole and derivatives","year":2005,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":79,"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":"Quantitative structure–activity relationship; Lipophilicity; Pyrazole; Chemistry; Computational chemistry; van der Waals force; Dihedral angle; Molecule; Stereochemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.009240803910145796,"gpt":0.2850039445111067,"spread":0.2757631406009609,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006252057,0.0002133081,0.0003917306,0.0001537241,0.00006697003,0.00009507269,0.0006782366,0.00004553704,0.000008238306],"category_scores_gemma":[0.0002445769,0.0002180984,0.0001492505,0.0004150432,0.00007653796,0.0003753329,0.000345196,0.0002463524,0.000002518838],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006128332,"about_ca_system_score_gemma":0.0003617591,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003873895,"about_ca_topic_score_gemma":1.942801e-7,"domain_scores_codex":[0.997559,0.0001571362,0.0007710615,0.0003107978,0.001005123,0.0001968644],"domain_scores_gemma":[0.9980388,0.0003112035,0.0004933455,0.0002211992,0.0007151897,0.0002202954],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00005895235,0.0005443409,0.000211596,0.00004022178,0.0001278771,0.0001157612,0.0006336749,0.9086465,0.0843202,0.0007072735,0.00005029784,0.004543325],"study_design_scores_gemma":[0.00618923,0.00152808,0.1561034,0.0003526089,0.0002592876,0.001546817,0.001020827,0.3385414,0.3579016,0.1345789,0.0004993501,0.001478493],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5974335,0.0002309103,0.4015806,0.0004816615,0.00004835327,0.00009144847,0.000004951165,0.00001137696,0.0001172177],"genre_scores_gemma":[0.8568385,0.000002663263,0.1427301,0.0002973344,0.0001061343,0.000002409216,0.000002321133,0.00001259309,0.000007947619],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5701051,"threshold_uncertainty_score":0.8893794,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2146300023","doi":"10.1002/jcc.10188","title":"A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":74,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Gaussian; Delocalized electron; Wave function; Set (abstract data type); Computational chemistry; Statistical physics; Molecular orbital; Hartree–Fock method; Molecule; Mathematics; Physics; Computer science; Quantum mechanics; Chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.0125437084608092,"gpt":0.3166771087209257,"spread":0.3041334002601165,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002220514,0.00009579091,0.0001874788,0.0000245297,0.00006747169,0.0000113672,0.00003348924,0.00002721866,0.00003358198],"category_scores_gemma":[0.00008782845,0.00008570784,0.00003937223,0.00009989972,0.0000652517,0.0000667124,0.00004389501,0.00009205477,4.267663e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003265185,"about_ca_system_score_gemma":0.00007131162,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.263229e-7,"about_ca_topic_score_gemma":3.052599e-8,"domain_scores_codex":[0.9992239,0.00004832337,0.0003094251,0.0001097801,0.0002215226,0.00008704637],"domain_scores_gemma":[0.9988009,0.0003653787,0.0003266163,0.00003927702,0.0003792224,0.00008862974],"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":[0.00008077003,0.0001163514,0.001899577,0.00006827361,0.0001143358,0.000001719559,0.0004412358,0.9618586,0.02015039,0.01320582,0.00003859064,0.002024319],"study_design_scores_gemma":[0.001529844,0.00009707537,0.002821703,0.0001593177,0.0001712585,0.00009675993,0.0009340236,0.02441344,0.2924425,0.6765428,0.0004616271,0.0003296585],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3458872,0.00007412972,0.6535156,0.00008549971,0.00001065925,0.00003206917,0.00001195785,0.000001828399,0.0003810636],"genre_scores_gemma":[0.9723289,0.000001149733,0.02753124,0.00005113646,0.00004993693,0.000001086809,0.000005747976,0.000008323337,0.00002246666],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9374452,"threshold_uncertainty_score":0.3495064,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2137426597","doi":"10.1002/jcc.20255","title":"Structure and stability of β‐pleated sheets*","year":2005,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":73,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Antiparallel (mathematics); Crystallography; Beta sheet; Protein secondary structure; Chemistry; Protein structure; Chemical physics; Computational chemistry; Physics; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.004218715960462828,"gpt":0.2288443800957149,"spread":0.2246256641352521,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000847352,0.00007695748,0.0001279173,0.00001275433,0.0000198497,0.000006652661,0.00009157744,0.00009065064,0.00005550813],"category_scores_gemma":[0.0000588631,0.00006724078,0.00005503801,0.00003593847,0.00007184649,0.000005362513,0.00003383619,0.00009962811,8.556465e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001141403,"about_ca_system_score_gemma":0.0001043248,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":4.779642e-7,"about_ca_topic_score_gemma":5.460283e-7,"domain_scores_codex":[0.9994075,0.00001264214,0.0002758499,0.0000869442,0.0001499478,0.00006713729],"domain_scores_gemma":[0.9993572,0.00001369061,0.0002331321,0.00007586683,0.0002649445,0.00005521119],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001283703,0.00002824821,0.003435562,0.0000557873,0.00006299299,0.000001189932,0.00003276574,0.01297883,0.9795581,0.00001390965,0.0001559772,0.003548231],"study_design_scores_gemma":[0.0006372164,0.00008182767,0.007313742,0.00001436426,0.00001941176,0.0002660968,0.00002338901,0.0005098481,0.9863169,0.003506471,0.001214989,0.00009573552],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973615,0.0005975066,0.001586467,0.0001264237,0.00002282342,0.00002567833,0.00002980326,0.00000147896,0.0002483323],"genre_scores_gemma":[0.9914218,0.00001660852,0.008220535,0.00005486974,0.0002339108,1.855566e-7,0.00003420425,0.000005663568,0.00001219946],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01246898,"threshold_uncertainty_score":0.2741999,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2071612773","doi":"10.1002/jcc.21183","title":"Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":73,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Concordia University","funders":"National Institute of General Medical Sciences","keywords":"Chemistry; Force field (fiction); Thermodynamics; Polarizability; Computational chemistry; Pyridazine; Physical chemistry; Sublimation (psychology); Pyridine; Molecule; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02234964811085246,"gpt":0.2801876194148035,"spread":0.257837971303951,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008647604,0.0001458245,0.0002561026,0.00001529802,0.0002514927,0.00002079249,0.0001890791,0.00003544402,0.00003381668],"category_scores_gemma":[0.00006244291,0.0001063968,0.0002577056,0.00007448841,0.00008381781,0.00006858283,0.0000302526,0.0002983078,0.000001864831],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005770608,"about_ca_system_score_gemma":0.0001367488,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.326319e-7,"about_ca_topic_score_gemma":1.550799e-8,"domain_scores_codex":[0.9989903,0.00001618035,0.0003634926,0.0001181865,0.0003303598,0.0001815019],"domain_scores_gemma":[0.9976023,0.00169857,0.000299816,0.00009849961,0.00021653,0.00008423141],"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":[0.001385508,0.001624106,0.05750982,0.0002136216,0.001227739,0.00002638154,0.0007359152,0.7791475,0.0743242,0.00248533,0.08032902,0.0009908461],"study_design_scores_gemma":[0.002848468,0.0004040925,0.0003886091,0.0001608637,0.00009078252,0.00004242118,0.0003035885,0.04475332,0.1858651,0.7616602,0.003044453,0.0004381133],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9056882,0.00002476261,0.08870485,0.00276983,0.00006238018,0.00009216858,0.00002563772,0.00001105332,0.00262113],"genre_scores_gemma":[0.9925432,1.763743e-7,0.00614729,0.0005755697,0.0006153808,0.000008814029,0.00001843868,0.00001490292,0.00007625534],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7591748,"threshold_uncertainty_score":0.4338736,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2131633797","doi":"10.1002/jcc.23716","title":"The CHARMM–TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties","year":2014,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":68,"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; Memorial University of Newfoundland","keywords":"QM/MM; Molecular dynamics; Excited state; Polarizability; Chemistry; Solvation; Force field (fiction); Free energy perturbation; Density functional theory; Polarizable continuum model; Molecule; Molecular physics; Computational chemistry; Atomic physics; Physics; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.005711849146951328,"gpt":0.2309857113172432,"spread":0.2252738621702918,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001454774,0.0001027059,0.0001457817,0.00000885522,0.000149006,0.00007111922,0.0001153887,0.00001659678,0.000004207198],"category_scores_gemma":[0.00004102856,0.0000677416,0.00005011825,0.00003013949,0.0001125007,0.00003379979,0.00006919733,0.0001183041,1.3925e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002696985,"about_ca_system_score_gemma":0.00003686194,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004128212,"about_ca_topic_score_gemma":2.180629e-7,"domain_scores_codex":[0.9993961,0.00001261484,0.0002428194,0.00009375933,0.000131741,0.0001230004],"domain_scores_gemma":[0.9993303,0.0001859748,0.0002037318,0.00005691282,0.0001685281,0.00005458891],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001272265,0.0004038548,0.002001612,0.0004812334,0.001501081,0.000005134398,0.001675867,0.4658577,0.4932182,0.01051269,0.002794832,0.0202755],"study_design_scores_gemma":[0.002226951,0.0001337911,0.0006939667,0.0001539265,0.00007342218,0.00002520819,0.0006569135,0.2766808,0.5958315,0.1207517,0.002464011,0.0003079153],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9587039,0.0008665176,0.03934596,0.000802808,0.000043753,0.00004888678,0.00002436976,0.000004193934,0.0001596024],"genre_scores_gemma":[0.9992496,0.000008918361,0.0004909099,0.0000247454,0.0001167347,0.000004628126,0.000006290932,0.000007998192,0.00009020077],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1891769,"threshold_uncertainty_score":0.2762422,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2023759326","doi":"10.1002/jcc.10227","title":"Polarized basis sets of Slater‐type orbitals: H to Ne atoms","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":68,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"","keywords":"STO-nG basis sets; Excited state; Atomic physics; Valence (chemistry); Chemistry; Ground state; Atomic orbital; Atom (system on chip); Basis set; Configuration interaction; Ion; Slater-type orbital; Physics; Linear combination of atomic orbitals; Computational chemistry; Quantum mechanics; Density functional theory; Electron","retraction":null,"screen_n_in":null,"score":{"opus":0.01002011210057508,"gpt":0.2719600007368054,"spread":0.2619398886362303,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007778915,0.0001148517,0.0002718718,0.00002109256,0.00003654093,0.00000955341,0.0001191917,0.00002373637,0.0001608278],"category_scores_gemma":[0.0000410527,0.0001066878,0.0001273036,0.000165204,0.00003742054,0.00008593505,0.00003098205,0.0001560864,0.000006281845],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000315187,"about_ca_system_score_gemma":0.00009694658,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001283951,"about_ca_topic_score_gemma":9.298276e-9,"domain_scores_codex":[0.9991047,0.00001242166,0.0003952943,0.00009362689,0.0002680005,0.0001259761],"domain_scores_gemma":[0.9988647,0.000135355,0.0003351237,0.00007634888,0.0004888013,0.00009973192],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002475957,0.0006619073,0.01388958,0.0001428572,0.0009759408,0.000009524298,0.0005698117,0.1330723,0.8425717,0.00244361,0.002562039,0.002853047],"study_design_scores_gemma":[0.0009026787,0.00004585272,0.0004475591,0.0000717429,0.00004585476,0.00001279667,0.0002021155,0.00003502463,0.5724378,0.4240318,0.001586373,0.0001804231],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9819211,0.00008190292,0.01272897,0.0001102618,0.00006910167,0.00003301096,0.00001927856,0.000004227329,0.005032127],"genre_scores_gemma":[0.9851453,6.748725e-7,0.01456145,0.00003488027,0.0001397258,7.912664e-7,0.000009045534,0.00001191741,0.00009615984],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4215882,"threshold_uncertainty_score":0.4350601,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1999574040","doi":"10.1002/jcc.10435","title":"Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation","year":2003,"lang":"en","type":"letter","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":66,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Université de Montréal","keywords":"Chemistry; Basis set; Bond length; Electronic correlation; Hartree–Fock method; Yield (engineering); Molecule; Atomic physics; Ab initio; Correlation; Delocalized electron; Computational chemistry; Molecular physics; Physics; Thermodynamics; Density functional theory; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.007720031914828243,"gpt":0.305117633182404,"spread":0.2973976012675758,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002052166,0.0002645116,0.0007755243,0.00007145312,0.00006830629,0.00001614771,0.00008279622,0.0001908407,0.00003828956],"category_scores_gemma":[0.00004276027,0.0002262689,0.00009940884,0.0001773524,0.0002660165,0.000139517,0.0000316263,0.0006099576,1.993715e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004051315,"about_ca_system_score_gemma":0.0001047447,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000320282,"about_ca_topic_score_gemma":4.736124e-8,"domain_scores_codex":[0.9982494,0.000124375,0.0008432933,0.0001883075,0.0004741636,0.0001205181],"domain_scores_gemma":[0.9958441,0.0009120969,0.002351221,0.00007301891,0.0007713314,0.00004828193],"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":[0.0004650654,0.0002221424,0.09868369,0.002134227,0.001690028,0.000006230403,0.0003242639,0.8661207,0.002339929,0.0001829393,0.02527665,0.002554139],"study_design_scores_gemma":[0.02520528,0.002939417,0.004165226,0.006669452,0.006504137,0.0002707838,0.001214506,0.2998715,0.2889239,0.3419007,0.01928332,0.0030517],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08732417,0.0009141629,0.9093192,0.001265421,0.0001098484,0.0002326338,0.00007986592,0.000008780857,0.0007459244],"genre_scores_gemma":[0.990839,0.00001044496,0.007245733,0.0005376472,0.0003376176,0.000005641766,0.0009176047,0.00003903631,0.0000672848],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9035148,"threshold_uncertainty_score":0.922698,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2137746748","doi":"10.1002/jcc.10267","title":"Peptide models. XXXIII. Extrapolation of low‐level Hartree–Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":59,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"National Institutes of Health; National Cancer Institute; Hungarian Scientific Research Fund; U.S. Department of Health and Human Services","keywords":"Ramachandran plot; Ab initio; Dipeptide; Chemistry; Computational chemistry; Extrapolation; Potential energy surface; Statistical physics; Protein structure; Physics; Peptide; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.03922467383317537,"gpt":0.2810829404553448,"spread":0.2418582666221694,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005998008,0.0001946233,0.0005175488,0.00003407221,0.00007776221,0.000007435494,0.0003062167,0.00004660362,0.00003621698],"category_scores_gemma":[0.00009794119,0.0001619966,0.0001231022,0.0001872266,0.0001569025,0.0002861824,0.0002112147,0.0001962503,4.316636e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003981959,"about_ca_system_score_gemma":0.0001349522,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000113264,"about_ca_topic_score_gemma":0.000001155443,"domain_scores_codex":[0.9979504,0.00006522272,0.001141794,0.0001766415,0.0005013886,0.0001645391],"domain_scores_gemma":[0.9964424,0.000735156,0.001603508,0.000290947,0.0008477847,0.0000801623],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0005020198,0.0003320818,0.002059919,0.0003319577,0.0005646771,7.108353e-7,0.001834206,0.883595,0.1059092,0.003013059,0.001131475,0.0007257758],"study_design_scores_gemma":[0.006776954,0.0001580798,0.008957954,0.0007266462,0.0003060846,0.00002596358,0.001587563,0.08189753,0.6237538,0.2750975,0.0002374557,0.0004744991],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8181913,0.0001158785,0.177214,0.00006065667,0.0000247209,0.0001287734,0.002407253,0.000003580149,0.001853767],"genre_scores_gemma":[0.9880798,0.000007561732,0.01143096,0.00001556051,0.0000558535,9.230533e-7,0.0003168002,0.00001510553,0.00007741697],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8016974,"threshold_uncertainty_score":0.6606029,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2048586347","doi":"10.1002/jcc.10361","title":"Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":58,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Saskatchewan","funders":"Alexander von Humboldt-Stiftung","keywords":"Artificial neural network; Artificial intelligence; Pattern recognition (psychology); Computer science; Computational biology; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.0190692723254526,"gpt":0.2691487710316433,"spread":0.2500794987061907,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004726294,0.0001706345,0.0002215218,0.00006736605,0.0001222311,0.000275003,0.0003231659,0.00006157965,0.000005867842],"category_scores_gemma":[0.00003161388,0.0001559113,0.0001370787,0.0003190344,0.00004303898,0.001070351,0.0000495078,0.0002167607,0.000002377453],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001403785,"about_ca_system_score_gemma":0.0005611216,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004245087,"about_ca_topic_score_gemma":9.453604e-7,"domain_scores_codex":[0.9984158,0.00004943017,0.0004996729,0.0002292965,0.0005886831,0.0002171403],"domain_scores_gemma":[0.9982537,0.0003282373,0.0005462187,0.0001106259,0.0006566253,0.0001045967],"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":[0.00006761737,0.00005563362,0.0001030058,0.00005029193,0.00006901006,0.00003618957,0.0001672261,0.9926486,0.001988808,0.0001437428,0.00008885226,0.004581027],"study_design_scores_gemma":[0.004364588,0.0004635283,0.002617213,0.0004657928,0.00007816002,0.001427807,0.0001611483,0.6755784,0.006737661,0.3075201,0.0001449554,0.0004406695],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4776687,0.00005823357,0.5217068,0.0002893061,0.0001145709,0.00006968375,0.00001692338,0.00002321994,0.00005253169],"genre_scores_gemma":[0.7897826,0.000002487054,0.209728,0.000123641,0.0002672233,0.000006619738,0.00007203714,0.00001317526,0.000004197005],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.3170702,"threshold_uncertainty_score":0.6357877,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2022984726","doi":"10.1002/jcc.22974","title":"Efficient treatment of solvation shells in 3D molecular theory of solvation","year":2012,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":57,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta; National Institute for Nanotechnology","funders":"","keywords":"Solvation; Implicit solvation; Solvation shell; Closure (psychology); Electrolyte; Subspace topology; Krylov subspace; Convergence (economics); Solver; Chemistry; Statistical physics; Curse of dimensionality; Thermodynamics; Computational chemistry; Iterative method; Physics; Molecule; Mathematics; Physical chemistry; Quantum mechanics; Algorithm; Mathematical analysis; Mathematical optimization","retraction":null,"screen_n_in":null,"score":{"opus":0.00970761107863502,"gpt":0.2620632375133446,"spread":0.2523556264347095,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001439052,0.00007618551,0.0001943325,0.00002847475,0.00001516846,0.000002688693,0.00004587037,0.00002333906,0.0001176608],"category_scores_gemma":[0.00001055486,0.0000637963,0.00009762026,0.00008675866,0.0000392454,0.0000333507,0.000009212317,0.00005472891,5.92186e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005572959,"about_ca_system_score_gemma":0.00004514987,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003273633,"about_ca_topic_score_gemma":1.401687e-8,"domain_scores_codex":[0.9992527,0.00001568256,0.0003965127,0.00004799279,0.0001927738,0.00009429561],"domain_scores_gemma":[0.9992521,0.000133935,0.0004011965,0.00003989613,0.0001403768,0.0000325049],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002128081,0.002081774,0.03707939,0.00008324256,0.0002794531,0.0000012493,0.001075019,0.2755683,0.6729614,0.005830968,0.00003233111,0.004794093],"study_design_scores_gemma":[0.0008889716,0.00006856228,0.008815185,0.0000602994,0.00004203019,0.000002338356,0.0002634408,0.001339779,0.9695302,0.01887226,0.0000418877,0.00007505108],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9840406,0.0003243882,0.01399451,0.00003402327,0.00003662104,0.00003430095,0.00000806491,0.000001247303,0.001526318],"genre_scores_gemma":[0.9981961,0.000002549584,0.001629027,0.000004619852,0.0001386542,0.000001578817,0.00001336658,0.000004312115,0.000009749974],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2965688,"threshold_uncertainty_score":0.2601538,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2228495421","doi":"10.1002/jcc.24286","title":"Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids","year":2016,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Photosynthetic Processes and Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":56,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"European Research Council; Institute of Infection and Immunity; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Ministerio de Economía y Competitividad","keywords":"Photoprotection; Quantum; Degrees of freedom (physics and chemistry); Molecular dynamics; Singlet state; Excited state; Dynamics (music); Carotenoid; Statistical physics; Physics; Chemistry; Chemical physics; Biological system; Classical mechanics; Quantum mechanics; Photosynthesis","retraction":null,"screen_n_in":null,"score":{"opus":0.01259401365811849,"gpt":0.3027179665505665,"spread":0.290123952892448,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006356395,0.00007867645,0.0001420311,0.0000137051,0.00005801283,0.000007964599,0.000145128,0.00007532751,0.000002681185],"category_scores_gemma":[0.0003819769,0.00004273508,0.0001153639,0.00004607968,0.0001135026,0.000005971669,0.00003946355,0.0000857162,2.266356e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002548322,"about_ca_system_score_gemma":0.0002554565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001719059,"about_ca_topic_score_gemma":0.000001287062,"domain_scores_codex":[0.9993138,0.00005332918,0.0003341285,0.00009332661,0.0001013946,0.000103995],"domain_scores_gemma":[0.998738,0.0003697675,0.0003565066,0.00009971465,0.0003997307,0.00003631896],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001166174,0.00004103486,0.000002285809,0.00004206266,0.0001056515,0.000002704485,0.00002641218,0.0006259256,0.9827843,0.01032608,0.000008602481,0.005918276],"study_design_scores_gemma":[0.0006258701,0.0002697617,0.0000120272,0.00004203434,0.00009168108,0.001177879,0.0002511459,0.01673407,0.8471142,0.1334888,0.0001318113,0.00006066617],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.455015,0.0004000388,0.5440244,0.0004632826,0.00002730351,0.00005139559,0.00001017114,7.146389e-7,0.000007632523],"genre_scores_gemma":[0.9908937,0.00007463862,0.008903477,0.00003959287,0.00004468142,0.000007588307,0.000005383305,0.000009145946,0.00002184721],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5358786,"threshold_uncertainty_score":0.1742686,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2113361442","doi":"10.1002/jcc.20935","title":"Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":54,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Microsecond; Molecular dynamics; Sampling (signal processing); Statistical physics; Biological system; Kinetics; Chemistry; Computer science; Chemical physics; Computational chemistry; Physics; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.01249271921979382,"gpt":0.2718451219471777,"spread":0.2593524027273839,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009140965,0.000125321,0.0002474842,0.00002862266,0.00005542763,0.00001057729,0.000100217,0.0001103002,0.0000044782],"category_scores_gemma":[0.00007131824,0.0001259635,0.00009890561,0.00004498386,0.0001218338,0.00001024098,0.00003867807,0.0001337783,1.564231e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000226635,"about_ca_system_score_gemma":0.00008688656,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003676312,"about_ca_topic_score_gemma":0.000001720513,"domain_scores_codex":[0.9990826,0.00001923718,0.0004737345,0.0001349979,0.000182849,0.0001066181],"domain_scores_gemma":[0.999105,0.00007965903,0.0003778098,0.00008375682,0.0002827659,0.00007103124],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001176782,0.00003363724,0.0612326,0.0000660352,0.0001198433,0.000007022924,0.0001150936,0.5951881,0.34222,0.000001820994,0.00001739321,0.0008807803],"study_design_scores_gemma":[0.003004108,0.000320023,0.1172343,0.0001016101,0.0001190299,0.000474817,0.0001917299,0.1626128,0.7122577,0.002551644,0.0006096453,0.000522541],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8918454,0.0004044521,0.1075454,0.00001616028,0.00002459638,0.00004969654,0.00006488155,0.000002668893,0.0000467117],"genre_scores_gemma":[0.9869166,0.00001075214,0.01266761,0.00001730993,0.0001396019,4.992038e-7,0.0002090751,0.00001373872,0.00002483629],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4325752,"threshold_uncertainty_score":0.5136644,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2142451093","doi":"10.1002/jcc.10357","title":"On the flexibility of β‐peptides","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":54,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Ab initio; Peptide; Chemistry; Curse of dimensionality; BETA (programming language); Potential energy surface; Computational chemistry; Crystallography; Stereochemistry; Mathematics; Computer science","retraction":null,"screen_n_in":null,"score":{"opus":0.0113471189105683,"gpt":0.2493549457638715,"spread":0.2380078268533032,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002899033,0.00006271581,0.0001147751,0.000008075222,0.00002630236,0.000006289828,0.0001222909,0.00004587309,0.0001340555],"category_scores_gemma":[0.0005687219,0.00004062983,0.0001875811,0.00005399052,0.00006567042,0.000001506464,0.0000121752,0.00007844285,0.0000010014],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009512416,"about_ca_system_score_gemma":0.00007072368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.563931e-7,"about_ca_topic_score_gemma":7.168519e-8,"domain_scores_codex":[0.9993694,0.00003083722,0.000269411,0.0000756033,0.0001950693,0.00005965959],"domain_scores_gemma":[0.9992963,0.0001297501,0.0002351332,0.0001045629,0.0001962144,0.00003802383],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000579111,0.0001437401,0.0004146924,0.00002250717,0.000128397,0.000001547515,0.00001056596,0.02299977,0.973579,0.0003091447,0.001963837,0.0003688618],"study_design_scores_gemma":[0.0001485322,0.00003548612,0.0002264591,0.00001837071,0.00001660916,0.0000284965,0.00003761014,0.00003182294,0.9813715,0.01598153,0.002054946,0.00004858708],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9966632,0.000162272,0.000514156,0.0001958259,0.00001426662,0.00001284894,0.000003955182,7.098079e-7,0.002432799],"genre_scores_gemma":[0.9991542,0.00001004703,0.0005201286,0.00009770708,0.00007258904,4.632687e-7,0.000004333674,0.000004148354,0.0001363812],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02296794,"threshold_uncertainty_score":0.1656836,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1998882900","doi":"10.1002/jcc.20560","title":"Modifying the OPLS‐AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off‐plane charge model for aromatic residues","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":52,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Canadian Institutes of Health Research; Western Canada Research Grid; Alberta Heritage Foundation for Medical Research; Alfred P. Sloan Foundation","keywords":"Chemistry; Side chain; Force field (fiction); Partial charge; Computational chemistry; Benzene; Molecular dynamics; Density functional theory; OPLS; Atomic charge; Crystallography; Chemical physics; Molecule; Organic chemistry; Water model","retraction":null,"screen_n_in":null,"score":{"opus":0.01042854954994574,"gpt":0.2587173332830061,"spread":0.2482887837330604,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001371026,0.0001368281,0.000160074,0.00002440819,0.0001318167,0.00005335652,0.0001756753,0.0001112251,9.569486e-7],"category_scores_gemma":[0.00008305474,0.0001121316,0.00008392774,0.0000239365,0.00002114301,0.00002282358,0.00004174674,0.00007267485,4.449852e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002417873,"about_ca_system_score_gemma":0.0001716194,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001006758,"about_ca_topic_score_gemma":0.00001215644,"domain_scores_codex":[0.9992279,0.000009851764,0.0003096772,0.0001600023,0.000139303,0.0001531994],"domain_scores_gemma":[0.9993652,0.00005473867,0.0002535977,0.000127064,0.000130292,0.00006912983],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002042928,0.0000118208,0.00003422015,0.00005473253,0.00003268146,4.742251e-7,0.00007743418,0.2878057,0.710659,0.00008490849,0.0004696782,0.0005651329],"study_design_scores_gemma":[0.0008337507,0.0001403361,0.00009185035,0.00002515552,0.00003513079,0.00006152428,0.00003584075,0.4694133,0.4940697,0.03509404,0.00006275448,0.0001366188],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7273437,0.0003544459,0.2717005,0.0003495963,0.00003355528,0.0001511959,0.00004479972,0.00000362171,0.00001851435],"genre_scores_gemma":[0.9552927,0.00001208144,0.04296244,0.000300101,0.0009545486,0.00001004625,0.0001460101,0.00001648534,0.0003055842],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2287381,"threshold_uncertainty_score":0.4572593,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2088723239","doi":"10.1002/jcc.23285","title":"Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities","year":2013,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":50,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Compute Canada","keywords":"Field (mathematics); Finite field; Computational chemistry; Mathematics; Chemistry; Combinatorics; Pure mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.01699183131370565,"gpt":0.3021525227143305,"spread":0.2851606914006248,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001052568,0.00006657451,0.0001965427,0.00004705061,0.00003265481,0.00004294372,0.0001683848,0.00006326745,0.000160161],"category_scores_gemma":[0.001856487,0.00004781694,0.00005996078,0.00006410779,0.00009603809,0.0002099909,0.00004475434,0.0001066063,4.434248e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002018772,"about_ca_system_score_gemma":0.00009083039,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002508565,"about_ca_topic_score_gemma":3.32566e-7,"domain_scores_codex":[0.9987956,0.00007634127,0.000573659,0.00008033332,0.0003651206,0.0001088909],"domain_scores_gemma":[0.9948031,0.004494958,0.0002382302,0.00006927439,0.0003644446,0.00003004715],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001610959,0.0000991557,0.001435827,0.0004906228,0.00001135502,9.178532e-7,0.0009919079,0.02666112,0.9692239,0.00009960471,0.00003058743,0.0007938894],"study_design_scores_gemma":[0.001049642,0.0003724379,0.01008032,0.0003727296,0.00002099694,0.00004589852,0.001956328,0.02345373,0.9285927,0.03386397,0.00005307272,0.0001381248],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.995455,0.00007443086,0.003913015,0.0002967584,0.00004629814,0.0001313956,0.00002222218,0.000001674966,0.0000592067],"genre_scores_gemma":[0.9750116,0.000003402007,0.02487244,0.00001137504,0.00007426908,0.00000458839,0.000004874559,0.00000478109,0.00001270253],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04063117,"threshold_uncertainty_score":0.2222522,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2128139498","doi":"10.1002/jcc.1043","title":"DOIT: a program to calculate thermal rate constants and mode‐specific tunneling splittings directly from quantum‐chemical calculations","year":2001,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":49,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"Xunta de Galicia","keywords":"Instanton; Quantum tunnelling; Quantum mechanics; Physics; Degrees of freedom (physics and chemistry); Action (physics); Coupling constant; Quantum; Proton; Statistical physics","retraction":null,"screen_n_in":null,"score":{"opus":0.01293660614354624,"gpt":0.2867823705499571,"spread":0.2738457644064109,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001205025,0.000184456,0.0003123197,0.00002564143,0.0001313822,0.00007590961,0.0001243028,0.00005009511,0.0002078349],"category_scores_gemma":[0.00002091383,0.0001644844,0.0001330419,0.0001353293,0.00008993148,0.0001006246,0.00005933651,0.0002761495,0.000005773501],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004670666,"about_ca_system_score_gemma":0.00005741094,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002555314,"about_ca_topic_score_gemma":1.089073e-7,"domain_scores_codex":[0.9987781,0.00001970202,0.000499942,0.0002112202,0.0002577497,0.0002332831],"domain_scores_gemma":[0.99896,0.0002685326,0.0002512074,0.00007580604,0.0002393405,0.0002051436],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003791005,0.0004278051,0.01065181,0.00001987444,0.0004018736,0.00004349518,0.0005477497,0.02603918,0.9480716,0.000729898,0.0003697668,0.01231785],"study_design_scores_gemma":[0.005639767,0.0001849565,0.01852759,0.0006167247,0.0003056469,0.0001683089,0.001063636,0.07500336,0.7532436,0.1345012,0.009276683,0.001468546],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9915369,0.0002254431,0.006828797,0.0004996887,0.00005440362,0.00009052705,0.00005073203,0.00002236866,0.0006911284],"genre_scores_gemma":[0.9941621,0.000007567635,0.005109103,0.00005002463,0.0005850848,0.000007369736,0.00003882515,0.00001547484,0.000024469],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1948281,"threshold_uncertainty_score":0.670748,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3113537999","doi":"10.1002/jcc.26468","title":"<scp>IOData</scp>: A python library for reading, writing, and converting computational chemistry file formats and generating input files","year":2020,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":48,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University; McMaster University","funders":"Comisión Nacional de Investigación Científica y Tecnológica; Max-Planck-Gesellschaft; Natural Sciences and Engineering Research Council of Canada; Vlaamse regering; Universiteit Gent; Queen's University; Fonds Wetenschappelijk Onderzoek; Fondo Nacional de Desarrollo Científico y Tecnológico; Canada Research Chairs; Compute Canada; Canarie","keywords":"Python (programming language); Computer science; Documentation; Software; Interoperability; Scripting language; Parsing; Software engineering; File format; Programming language; World Wide Web","retraction":null,"screen_n_in":null,"score":{"opus":0.01047997901974004,"gpt":0.2372802252738303,"spread":0.2268002462540903,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000631224,0.0001986861,0.0003148071,0.00001225542,0.000194936,0.00009569978,0.0001236331,0.00004065694,0.00008957837],"category_scores_gemma":[0.0001278703,0.0002055897,0.00009143053,0.00007686629,0.00009715234,0.000433135,0.0001490499,0.0002754641,8.460357e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001540815,"about_ca_system_score_gemma":0.0000977696,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.355941e-7,"about_ca_topic_score_gemma":3.732124e-9,"domain_scores_codex":[0.9988114,0.000009272214,0.0005435525,0.0002115866,0.0002264196,0.0001977333],"domain_scores_gemma":[0.9979808,0.0009755551,0.0006074063,0.00004632302,0.0002052866,0.0001846311],"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":[0.0001619611,0.0003771709,0.01825467,0.00342982,0.00134949,0.0000336015,0.003867354,0.5378606,0.1938425,0.0008480176,0.223624,0.01635077],"study_design_scores_gemma":[0.006217263,0.0001774921,0.00133689,0.0009582871,0.0002387923,0.0002203557,0.005128024,0.2097983,0.3490684,0.4077427,0.01828486,0.0008286179],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.977375,0.0003342932,0.01896485,0.0004509597,0.00002281392,0.00009346841,0.0009836265,0.00003519458,0.001739775],"genre_scores_gemma":[0.9456238,0.000005823654,0.05159395,0.0003164195,0.001348079,0.00001134063,0.0009630749,0.00003783223,0.00009974709],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4068947,"threshold_uncertainty_score":0.8383704,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034651404","doi":"10.1002/jcc.20950","title":"Unusual Sb–Sb bonding in high temperature thermoelectric materials","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Thermoelectric Materials and Devices","field":"Materials Science","cited_by":46,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"","keywords":"Antimonide; Antimony; Antibonding molecular orbital; Thermoelectric materials; Crystallography; Bismuth; Band gap; Valence band; Materials science; Valence (chemistry); Tetrahedrite; Fermi level; Thermoelectric effect; Chalcogen; Conduction band; Atom (system on chip); Chemistry; Atomic orbital; Metallurgy; Optoelectronics; Physics; Thermodynamics","retraction":null,"screen_n_in":null,"score":{"opus":0.007679985630334396,"gpt":0.2336936283904723,"spread":0.2260136427601379,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003977441,0.0001721722,0.0003896444,0.00009154194,0.0001082367,0.00006073127,0.0002682999,0.0001086894,0.0008679146],"category_scores_gemma":[0.00008627367,0.0001425253,0.00005974563,0.0002739721,0.00005718077,0.0002712083,0.00003275146,0.0001759252,0.00001721634],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001085076,"about_ca_system_score_gemma":0.000236096,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007954445,"about_ca_topic_score_gemma":2.402498e-7,"domain_scores_codex":[0.9983456,0.00006558067,0.0006977413,0.0001733401,0.0004624745,0.0002552911],"domain_scores_gemma":[0.998882,0.0001533767,0.0005725083,0.00008924876,0.0002194834,0.00008339986],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001486016,0.00006759157,0.0001182378,0.00004286144,0.000009710974,0.0001597042,0.00008370599,0.005593607,0.9932548,0.0002125262,0.0002093845,0.00009927346],"study_design_scores_gemma":[0.0007468713,0.00005648796,0.003506636,0.00006061483,0.000007866902,0.0009422606,0.0000224121,0.00001609184,0.9822837,0.01200823,0.0001848146,0.0001640797],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9987496,0.0003342186,0.00008858626,0.0001387822,0.0002951572,0.00005286674,0.00001719875,0.00001943245,0.0003041362],"genre_scores_gemma":[0.9971044,0.00003261769,0.001910993,0.0001015028,0.0005792666,0.000002771532,0.0000123086,0.0000186593,0.0002374941],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0117957,"threshold_uncertainty_score":0.9503056,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2973195589","doi":"10.1002/jcc.26064","title":"Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols","year":2019,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":45,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University; Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; National Institutes of Health; National Cancer Institute; Compute Canada","keywords":"Electrophile; Density functional theory; Covalent bond; Computational chemistry; Chemistry; Delocalized electron; Molecular dynamics; Quantum; Quantum chemistry; Chemical physics; Molecule; Physics; Quantum mechanics; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.07951483701816398,"gpt":0.3791945750481398,"spread":0.2996797380299758,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005298468,0.000162832,0.0004174681,0.00003254908,0.00002355981,0.00001495163,0.0003051215,0.000238482,0.0003936163],"category_scores_gemma":[0.0005534795,0.0001448427,0.0003383065,0.00008584131,0.00004046222,0.00008826007,0.00004383524,0.0003228894,0.000004003216],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001445718,"about_ca_system_score_gemma":0.0001650626,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.147887e-7,"about_ca_topic_score_gemma":2.942311e-9,"domain_scores_codex":[0.9983228,0.00001763487,0.0009063354,0.0002137716,0.0003688538,0.0001705742],"domain_scores_gemma":[0.9973611,0.0008346607,0.0007600207,0.000163664,0.0007588307,0.0001217088],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002263498,0.0001464694,0.00003031597,0.0002512047,0.00006774285,5.188837e-7,0.0000271358,0.06445962,0.9322764,0.000461129,0.00003460174,0.002018565],"study_design_scores_gemma":[0.0007498634,0.00002198826,0.000003003122,0.00008131082,0.00002610515,0.00007052292,0.00007745464,0.2094128,0.7363676,0.05279799,0.0002768311,0.0001144625],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7385367,0.0001213647,0.260584,0.00009729846,0.00007701622,0.00005379037,0.00001616373,0.00001524754,0.0004983874],"genre_scores_gemma":[0.8977407,0.00001485874,0.101869,0.00002639826,0.0002102018,0.000006325984,0.00006180398,0.00001793076,0.00005273526],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1959087,"threshold_uncertainty_score":0.5906513,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2768375180","doi":"10.1002/jcc.25102","title":"Quantum crystallography: A perspective","year":2017,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":44,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"Canada Foundation for Innovation; Mount Saint Vincent University; U.S. Naval Research Laboratory; Natural Sciences and Engineering Research Council of Canada; Georgetown University","keywords":"Quantum; Antisymmetry; Scattering; Density matrix; Formalism (music); Wave function; Idempotence; Physics; Quantum mechanics; Theoretical physics; Crystallography; Chemistry; Mathematics; Pure mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.01151736300409138,"gpt":0.2722081691736091,"spread":0.2606908061695177,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001640071,0.00006649077,0.00011962,0.0000224987,0.0002135169,0.0001096589,0.0002471213,0.00004087055,0.0003271148],"category_scores_gemma":[0.0001373422,0.00005504027,0.00009910462,0.00002085194,0.0001037264,0.0002412738,0.00002729504,0.0001220971,0.000005813753],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004171004,"about_ca_system_score_gemma":0.0001095967,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006462296,"about_ca_topic_score_gemma":4.19698e-7,"domain_scores_codex":[0.9993482,0.000009768879,0.0001972301,0.00008257024,0.0002798779,0.00008231204],"domain_scores_gemma":[0.998799,0.00004075182,0.0005053134,0.0001135148,0.0004833095,0.00005816168],"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":[0.0001536488,0.00007051218,0.0008190779,0.00003182299,0.00004937943,0.00005686333,0.0002628871,0.01225595,0.9811532,0.001883317,0.003048183,0.0002151167],"study_design_scores_gemma":[0.001616511,0.0001986371,0.03689216,0.0001031308,0.0000730217,0.00110305,0.0008035531,0.0005227472,0.2749063,0.6792366,0.004234307,0.0003099387],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9884219,0.0001214509,0.002983086,0.0004988994,0.0003802262,0.00001585224,0.000006077847,0.000008455048,0.007564089],"genre_scores_gemma":[0.9970636,0.000002877219,0.002235627,0.00003938238,0.0005690027,3.579038e-7,0.000001185662,0.000004909567,0.00008310546],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7062469,"threshold_uncertainty_score":0.3581678,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2898481607","doi":"10.1002/jcc.25730","title":"Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems","year":2018,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":40,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Ministry of Education and Child Care","funders":"Fundamental Research Funds for the Central Universities; Nanjing University; National Natural Science Foundation of China","keywords":"Electronic correlation; Coupled cluster; Perturbation theory (quantum mechanics); Atomic orbital; Correlation; Cluster (spacecraft); Superposition principle; Statistical physics; Projection (relational algebra); Electron; Basis set; Physics; Chemistry; Molecule; Computer science; Quantum mechanics; Algorithm; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.006610923458750756,"gpt":0.2829320646378236,"spread":0.2763211411790729,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001577502,0.0000918943,0.0002183844,0.00002764891,0.00006661241,0.000006299434,0.000104446,0.00003393579,0.00001066324],"category_scores_gemma":[0.00001288079,0.0000774865,0.0001352614,0.0001594687,0.00007739243,0.0001083571,0.00002780679,0.0001219483,1.701329e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008595487,"about_ca_system_score_gemma":0.0001310785,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008793064,"about_ca_topic_score_gemma":3.381092e-7,"domain_scores_codex":[0.9989021,0.00002574623,0.0006092363,0.0000904221,0.0002563006,0.0001162396],"domain_scores_gemma":[0.9981068,0.0001516465,0.0009193054,0.00007087387,0.0007276998,0.0000236497],"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":[0.0000892793,0.000130528,0.003297988,0.0000539098,0.00007939251,2.402954e-8,0.000167185,0.9865839,0.007972988,0.00134975,0.0001429591,0.0001320668],"study_design_scores_gemma":[0.008132334,0.000185299,0.006270269,0.0001763216,0.0002160788,0.000008159866,0.002793396,0.7227233,0.191481,0.06763489,0.00009109487,0.0002878129],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3125582,0.00002694424,0.686691,0.00003792697,0.00005383273,0.0001551338,0.00003598982,0.000001672743,0.0004392381],"genre_scores_gemma":[0.9937887,4.189284e-7,0.005845964,0.000005265279,0.0002109569,0.00001015169,0.0001026329,0.000009493084,0.00002640325],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6812305,"threshold_uncertainty_score":0.3159808,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1978934537","doi":"10.1002/jcc.20012","title":"Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel <i>ab initio</i> HF/MP2, DFT, and polarizable molecular mechanics study","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":37,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary; Université de Montréal","funders":"","keywords":"Conformational isomerism; Ab initio; Chemistry; Energy minimization; Computational chemistry; Ab initio quantum chemistry methods; Molecular physics; Molecule","retraction":null,"screen_n_in":null,"score":{"opus":0.006955328763911977,"gpt":0.2566067903224648,"spread":0.2496514615585528,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001745797,0.0001477019,0.0002607454,0.00005793462,0.00005044328,0.000023763,0.00004695426,0.00003871287,0.000002407303],"category_scores_gemma":[0.00004499084,0.0001515216,0.00003407885,0.0001313816,0.00004464221,0.0002701827,0.00004981735,0.000199071,6.668289e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006569394,"about_ca_system_score_gemma":0.00008917754,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001698537,"about_ca_topic_score_gemma":5.224038e-7,"domain_scores_codex":[0.9989422,0.00003221796,0.0004139854,0.0001568578,0.0003589234,0.00009581711],"domain_scores_gemma":[0.9989951,0.00008713463,0.0003779948,0.00005739372,0.0004306409,0.0000517172],"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":[0.00005909362,0.0003114487,0.002960681,0.00004756858,0.0001112208,0.000002021959,0.0002449155,0.8553723,0.139328,0.0008246984,0.000001963317,0.0007361227],"study_design_scores_gemma":[0.006992568,0.0002816891,0.004273942,0.0002180883,0.0003217785,0.00002881372,0.0007913993,0.1883946,0.06178922,0.7366493,0.000001738613,0.0002568447],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.826394,0.0003051288,0.173002,0.00004706033,0.00001520359,0.0001564139,0.000006986352,0.000004663967,0.00006852176],"genre_scores_gemma":[0.9890744,0.00001205906,0.01078936,0.00001994025,0.00003782888,0.000008488637,0.00004294224,0.00001333975,0.000001620422],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7358246,"threshold_uncertainty_score":0.6178873,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2171118683","doi":"10.1002/jcc.10251","title":"Development of new pseudopotential methods: Improved model core potentials for the first‐row transition metals","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":37,"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":"","keywords":"Pseudopotential; Core (optical fiber); Transition metal; Hard core; Chemistry; Chemical physics; Computational chemistry; Physics; Atomic physics; Statistical physics; Catalysis; Optics","retraction":null,"screen_n_in":null,"score":{"opus":0.03195257254434693,"gpt":0.3197944839245291,"spread":0.2878419113801822,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002341072,0.0001291542,0.0002728736,0.0000129479,0.0001289298,0.0000121738,0.0001395986,0.00002795629,0.00003443655],"category_scores_gemma":[0.00002475898,0.00009835445,0.0002557424,0.00006530165,0.00004592194,0.00009060586,0.00001507087,0.0001247734,2.55808e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003001536,"about_ca_system_score_gemma":0.0002738995,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.670066e-7,"about_ca_topic_score_gemma":5.106708e-8,"domain_scores_codex":[0.9989953,0.000008069681,0.0005565647,0.0001026267,0.0002123734,0.0001250728],"domain_scores_gemma":[0.9986849,0.000243162,0.0005520483,0.0000689194,0.0003940974,0.00005685147],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00006389881,0.000110099,0.000004908719,0.00005189462,0.0005492682,1.240536e-7,0.0004465029,0.8342025,0.159523,0.00064814,0.0003709215,0.004028698],"study_design_scores_gemma":[0.0009814969,0.00001042223,0.00001253389,0.00002867764,0.0001580881,0.000003770026,0.000276716,0.02059162,0.4993835,0.4776379,0.0007979537,0.0001173232],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06028185,0.0001338421,0.9390764,0.000175045,0.00004932654,0.00009235572,0.00001351168,0.000003095953,0.0001745905],"genre_scores_gemma":[0.5767093,0.000001007641,0.4230323,0.00002548572,0.0001566492,0.00000528423,0.00001006638,0.000009397775,0.00005055495],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.8136109,"threshold_uncertainty_score":0.4010778,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2037771416","doi":"10.1002/jcc.10086","title":"Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory","year":2002,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":36,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Saskatchewan","funders":"Alexander von Humboldt-Stiftung","keywords":"Complementarity (molecular biology); Molecule; Characterization (materials science); Surface (topology); Representation (politics); Hydrogen bond; Molecular dynamics; Density functional theory; Lipophilicity; Chemical physics; Set (abstract data type); Computational chemistry; Biological system; Materials science; Computer science; Chemistry; Nanotechnology; Physics; Mathematics; Quantum mechanics; Stereochemistry; Geometry","retraction":null,"screen_n_in":null,"score":{"opus":0.07581245629033265,"gpt":0.3154435462742283,"spread":0.2396310899838957,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007989497,0.0001916976,0.0002408536,0.00009603978,0.000119355,0.0003077916,0.0004491366,0.00008456135,0.00006139332],"category_scores_gemma":[0.00009722684,0.0001968057,0.000203135,0.0002039266,0.00004323087,0.0009476315,0.00006841563,0.0001999841,0.000005661073],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001247939,"about_ca_system_score_gemma":0.0002141476,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002484354,"about_ca_topic_score_gemma":2.784089e-7,"domain_scores_codex":[0.9981188,0.0001782811,0.0006365601,0.0002579502,0.0006073571,0.0002011176],"domain_scores_gemma":[0.9978047,0.0005183595,0.0006207103,0.0001554463,0.0007981502,0.0001026562],"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":[0.000006527531,0.00007896918,0.00003532706,0.00006236073,0.00007625897,0.00002650455,0.0002979508,0.9043345,0.0116318,0.0001959943,0.0003326973,0.08292113],"study_design_scores_gemma":[0.0006115889,0.00004600048,0.0001482139,0.00005302572,0.00002809933,0.0003141543,0.00007128997,0.8205069,0.009023167,0.1689216,0.00006579943,0.0002101174],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4104296,0.0001808981,0.5887505,0.0002353891,0.000185424,0.00006513936,0.00002104694,0.00001609492,0.0001158288],"genre_scores_gemma":[0.8929871,0.000005794713,0.1062295,0.000307341,0.0003896709,0.000004256387,0.00004667714,0.00001757136,0.00001210934],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4825574,"threshold_uncertainty_score":0.8025504,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2062382607","doi":"10.1002/jcc.21869","title":"Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics‐based program ACE and application to asymmetric epoxidation reactions","year":2011,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":36,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Chemistry; Solvation; Computational chemistry; Context (archaeology); Implicit solvation; Alkene; Aldol reaction; Catalysis; Outcome (game theory); Combinatorial chemistry; Molecule; Organic chemistry; Mathematics","retraction":null,"screen_n_in":null,"score":{"opus":0.02289615486863995,"gpt":0.267558013008352,"spread":0.2446618581397121,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004708214,0.0002190524,0.0003062447,0.0001462891,0.0001780332,0.00002828769,0.0004194655,0.000161862,0.0001241483],"category_scores_gemma":[0.0007819295,0.0001763151,0.0001999973,0.001022155,0.0001000109,0.0001352489,0.000111586,0.0004856926,0.000001839025],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002725557,"about_ca_system_score_gemma":0.0004781673,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008966167,"about_ca_topic_score_gemma":4.124926e-7,"domain_scores_codex":[0.9971083,0.00003404278,0.001512614,0.000253232,0.0009172739,0.0001745439],"domain_scores_gemma":[0.996267,0.0005201256,0.001796941,0.0002853957,0.001005403,0.0001251449],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002427629,0.001960075,0.004826013,0.001207966,0.0006655158,0.000006063301,0.0009145311,0.05290014,0.911612,0.0006840213,0.000255024,0.02472584],"study_design_scores_gemma":[0.0008920556,0.00003277754,0.006156513,0.0002060685,0.0001733069,0.0002988287,0.0005396056,0.01000873,0.9764711,0.003510747,0.001470281,0.0002399963],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8927841,0.00006610602,0.1047282,0.0005658162,0.00008400649,0.0003066818,0.00007401672,0.00004759958,0.001343485],"genre_scores_gemma":[0.9447252,0.000001992111,0.05496968,0.00004107115,0.00008026547,0.00004736934,0.00007657814,0.00002375142,0.00003405569],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06485903,"threshold_uncertainty_score":0.7189921,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2105064708","doi":"10.1002/jcc.21096","title":"Prediction of protein folding rates from primary sequences using hybrid sequence representation","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":35,"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":"","keywords":"Protein folding; Folding (DSP implementation); Sequence (biology); Native state; Protein secondary structure; Biological system; Phi value analysis; Downhill folding; Chemistry; Computer science; Crystallography; Biology; Biochemistry; Engineering","retraction":null,"screen_n_in":null,"score":{"opus":0.03146224676632139,"gpt":0.2760475318527014,"spread":0.24458528508638,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001022881,0.00009376883,0.0001562454,0.00002522509,0.00006098776,0.000008753628,0.0001300977,0.00006881097,0.00001076942],"category_scores_gemma":[0.00008336756,0.00009045976,0.00009264769,0.00006629447,0.0001012276,0.00002132106,0.000033403,0.0001039554,1.520115e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003949443,"about_ca_system_score_gemma":0.0003283969,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001239866,"about_ca_topic_score_gemma":1.255073e-7,"domain_scores_codex":[0.9990568,0.00002883919,0.000411336,0.0001347045,0.0002866015,0.00008173987],"domain_scores_gemma":[0.9989506,0.00002331218,0.0005361686,0.00009086097,0.0003528058,0.00004626561],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00008763518,0.00001921733,0.004295925,0.00002897835,0.00005883493,0.00001786348,0.00002483634,0.05073599,0.9444387,0.000002249359,0.00004471411,0.0002450591],"study_design_scores_gemma":[0.0004407204,0.00007658126,0.004715198,0.00007717134,0.00002162787,0.000642277,0.00002791713,0.003217537,0.9844174,0.006221774,0.00005418942,0.00008760399],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9800937,0.0005320584,0.01903714,0.00002548055,0.00005873268,0.00006318943,0.00008052929,0.000003475078,0.0001056504],"genre_scores_gemma":[0.976255,0.00003904567,0.02307709,0.00002481689,0.000348348,0.000001380462,0.0002223746,0.000008403518,0.00002355733],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04751846,"threshold_uncertainty_score":0.3688842,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}