{"id":"W2043345499","doi":"10.5539/jmsr.v3n4p38","title":"Molecular Dynamics for Two-Body Potential from Unobserved Gaussian Regression","year":2014,"lang":"en","type":"article","venue":"Journal of Materials Science Research","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Eurostars; Bundesministerium für Bildung und Forschung","keywords":"Molecular dynamics; Potential energy; Statistical physics; Atom (system on chip); Gaussian; Energy (signal processing); Computation; Computer science; Physics; Atomic physics; Algorithm; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003126461,0.00009831905,0.0002660044,0.0001206159,0.0004028108,0.0002582476,0.0005861956,0.00002657068,0.0001766348],"category_scores_gemma":[0.0001787431,0.00006581138,0.00008503952,0.000245149,0.0003922962,0.0002265599,0.0001790415,0.0001768029,0.000007290967],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001101649,"about_ca_system_score_gemma":0.0002047322,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001655387,"about_ca_topic_score_gemma":0.000001388068,"domain_scores_codex":[0.9980378,0.0001413578,0.0003456884,0.0002003271,0.0008064582,0.0004683802],"domain_scores_gemma":[0.9988179,0.0001548921,0.0002057981,0.0001727231,0.0004908229,0.0001578136],"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":[0.0001237986,0.00005583219,0.0002543461,0.000006611675,0.00001555802,0.000002242535,0.00003549085,0.00002708998,0.9856949,0.0129952,0.0001039093,0.000685011],"study_design_scores_gemma":[0.0005770149,0.0001867219,0.0008285806,0.00007790078,0.000009655082,0.000001316165,0.000169856,0.001668245,0.9583689,0.03790988,0.0001249386,0.00007702513],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9858884,0.00002993352,0.01228082,0.0007731494,0.0004246494,0.0001097133,0.00003691613,0.000003759781,0.0004527082],"genre_scores_gemma":[0.9974655,0.000002957236,0.001684796,0.00000934599,0.0007897815,0.000006149705,0.000006776025,0.000009186599,0.00002553782],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02732603,"threshold_uncertainty_score":0.3098136,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03188955049209102,"score_gpt":0.383623433835416,"score_spread":0.351733883343325,"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."}}