{"id":"W2079615011","doi":"10.1109/5992.881705","title":"Atomic scale modeling of polymerization catalysts","year":2000,"lang":"en","type":"article","venue":"Computing in Science & Engineering","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Polymerization; Computer science; Supercomputer; Scale (ratio); Catalysis; Process (computing); Cobalt; Computational science; Atomic units; Process engineering; Nanotechnology; Parallel computing; Materials science; Chemistry; Polymer; Organic chemistry; Physics; Engineering; Programming language","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003112273,0.0005935121,0.0009553683,0.0004993939,0.001049461,0.001509619,0.002153931,0.002138071,0.006492014],"category_scores_gemma":[0.001321003,0.0006381411,0.0007990283,0.0009398964,0.0007428653,0.001039466,0.0007908699,0.001055895,0.001192551],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001760122,"about_ca_system_score_gemma":0.001646398,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02326606,"about_ca_topic_score_gemma":0.0127836,"domain_scores_codex":[0.999705,0.00006024591,0.00001016979,0.00003693596,0.0001258047,0.00006177232],"domain_scores_gemma":[0.9996386,0.000146007,0.00002387371,0.0000726406,0.00008530421,0.00003366264],"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":[0.00002736504,0.00001734782,0.000351842,0.00003054893,0.00001469094,0.00006552347,0.00003582369,0.9770478,0.0008784326,0.01855024,0.001170627,0.001809707],"study_design_scores_gemma":[0.00001628976,0.000005016019,0.0001506634,0.000003438603,0.000003170716,0.000008487994,0.00001185623,0.9930086,0.0002546282,0.004097852,0.002434166,0.000005934126],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4160388,0.001889766,0.2382757,0.004703236,0.0005193322,0.0002863129,0.007159704,0.003437561,0.3276895],"genre_scores_gemma":[0.9178241,0.001047581,0.05400424,0.0004776036,0.0001001884,0.0006908375,0.002561962,0.0007439137,0.0225495],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02326606,"threshold_uncertainty_score":0.04626131,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007145865998730175,"score_gpt":0.2077945462120762,"score_spread":0.2006486802133461,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}