{"id":"W36620719","doi":"10.1016/j.cplett.2015.02.031","title":"Big data reduction by fitting mathematical functions","year":2015,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"European Social Fund; European Commission","keywords":"Geminal; Amide; Heteroatom; Chemistry; Methylene; Fourier transform; Computational chemistry; Peptide bond; Folding (DSP implementation); Gaussian; Dipole; Internal rotation; Rotation (mathematics); Potential energy surface; Molecule; Peptide; Stereochemistry; Organic chemistry; Mathematics; Physics; Quantum mechanics; Ring (chemistry); Geometry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001490723,0.001494157,0.001195832,0.002395719,0.0007407901,0.002143628,0.001850072,0.001026551,0.005419266],"category_scores_gemma":[0.01352669,0.0007292166,0.002100458,0.002802732,0.0007235556,0.002695093,0.002328614,0.002579741,0.004501118],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005791059,"about_ca_system_score_gemma":0.0016168,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002693568,"about_ca_topic_score_gemma":0.00229837,"domain_scores_codex":[0.9988185,0.0002914009,0.00008973831,0.0002584169,0.0004263927,0.0001155626],"domain_scores_gemma":[0.9954385,0.0017469,0.0002051119,0.001571698,0.0008855617,0.0001522771],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004120664,0.0003650688,0.005931309,0.0004909896,0.000315103,0.0002386998,0.0002137574,0.1884503,0.01686074,0.02679469,0.03955765,0.7203696],"study_design_scores_gemma":[0.00002026363,0.0000396027,0.001268594,0.00002218028,0.00003309769,0.00007324103,0.00008360425,0.9430202,0.009614343,0.03611299,0.009686216,0.00002555382],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01585575,0.0004286522,0.974167,0.0006441242,0.0002364429,0.00008189612,0.001234041,0.006277805,0.001074347],"genre_scores_gemma":[0.1785544,0.0006732849,0.8087742,0.000367084,0.0002835813,0.0003000954,0.005466769,0.001454951,0.004125723],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005419266,"threshold_uncertainty_score":0.01812923,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05935169566886316,"score_gpt":0.2713843785070596,"score_spread":0.2120326828381964,"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."}}