{"id":"W2031474082","doi":"10.1038/npre.2011.6578.1","title":"Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes","year":2011,"lang":"en","type":"preprint","venue":"Nature Precedings","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saskatchewan Polytechnic","funders":"Western Canada Research Grid; Compute Canada","keywords":"Møller–Plesset perturbation theory; Perturbation theory (quantum mechanics); Chemistry; Basis set; Density functional theory; Affinities; Ionization energy; Ionization; Electron affinity (data page); Computational chemistry; Adiabatic process; Hartree–Fock method; Perturbation (astronomy); Statistical physics; Physics; Molecule; Quantum mechanics; Ion; Stereochemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00341239,0.000610947,0.0008688292,0.0002407634,0.0003757814,0.0005255078,0.0005319986,0.001186847,0.0008023207],"category_scores_gemma":[0.002809893,0.0005233522,0.00008369394,0.0002960575,0.0006105468,0.0007305331,0.001177085,0.001216901,0.000003269609],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008840133,"about_ca_system_score_gemma":0.0002222239,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005356695,"about_ca_topic_score_gemma":0.00004752882,"domain_scores_codex":[0.9958038,0.001020892,0.0007144422,0.001326371,0.0006512739,0.0004831953],"domain_scores_gemma":[0.9966642,0.001132866,0.0007374169,0.0005581644,0.0007958299,0.0001115276],"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":[0.001121794,0.0001187112,0.005841957,0.001790232,0.0001322571,0.00000465213,0.007609733,0.004311486,0.9483342,0.02717843,0.002328119,0.001228383],"study_design_scores_gemma":[0.0004617673,0.0002292153,0.02593646,0.0004943218,0.0002313301,0.0000708153,0.000348992,0.003587084,0.905283,0.06165418,0.0007624337,0.0009404297],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9604971,0.00335511,0.03200628,0.0003347423,0.001785798,0.0005991249,0.0001640178,0.0002371803,0.001020666],"genre_scores_gemma":[0.9459102,0.001030534,0.05144091,0.0002530469,0.0003574422,0.00007987249,0.0001571374,0.00006287931,0.0007080496],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04305127,"threshold_uncertainty_score":0.9997218,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04089227934117684,"score_gpt":0.337327258657436,"score_spread":0.2964349793162592,"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."}}