{"id":"W2008510087","doi":"10.1016/j.cpc.2008.01.047","title":"An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments","year":2008,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Liquid Crystal Research Advancements","field":"Materials Science","cited_by":32,"is_retracted":false,"has_abstract":false,"ca_institutions":"Western University","funders":"","keywords":"Liquid crystal; Mesogen; Molecular dynamics; Core (optical fiber); Materials science; Phase (matter); Monte Carlo method; Statistical physics; SPHERES; Chemical physics; Physics; Computational chemistry; Mathematics; Chemistry; Composite material; Liquid crystalline","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002211225,0.00008453543,0.0001775999,0.00003949601,0.0002035356,0.00001537299,0.0004922085,0.00002232209,0.000001551869],"category_scores_gemma":[0.00002393667,0.00007214605,0.00003384506,0.0001301424,0.0006728359,0.0002408393,0.0003561002,0.00004210379,2.973983e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001110177,"about_ca_system_score_gemma":0.0000523308,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003318613,"about_ca_topic_score_gemma":0.000002786418,"domain_scores_codex":[0.9991153,0.0001235143,0.0003130727,0.000136545,0.000206226,0.000105377],"domain_scores_gemma":[0.9980489,0.0004938871,0.0002783238,0.0008069676,0.0003264446,0.00004548412],"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":[0.00003135174,0.0001178593,0.0008116779,0.0000741104,0.00002996817,4.444052e-8,0.0008982567,0.04602521,0.9462333,0.003643872,0.000009237531,0.002125103],"study_design_scores_gemma":[0.0004509143,0.0001819314,0.004975874,0.00004423425,0.00002497638,7.142052e-7,0.00003646777,0.7706277,0.2128603,0.01072034,0.00001004543,0.00006655463],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6008344,0.0002560028,0.3984401,0.0000414441,0.00001312109,0.0003393317,0.00006110973,0.000009435968,0.000005035017],"genre_scores_gemma":[0.8833385,0.0001139518,0.1164193,0.00002151886,0.00001082395,0.00002349761,0.00006104305,0.000008874416,0.000002549116],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.733373,"threshold_uncertainty_score":0.294203,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09253127344585761,"score_gpt":0.3484201792815778,"score_spread":0.2558889058357202,"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."}}