{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006572207,0.0004348237,0.0003815903,0.0004165394,0.0003096062,0.0004035173,0.001020291,0.0005741762,0.001696786],"category_scores_gemma":[0.001298235,0.0002601815,0.0002951999,0.0004448267,0.0003484287,0.001049494,0.0002359767,0.0006435224,0.0003727704],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003603327,"about_ca_system_score_gemma":0.000495753,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001320539,"about_ca_topic_score_gemma":0.003177727,"domain_scores_codex":[0.9998429,0.00004553787,0.000007836513,0.00001307135,0.00006974598,0.00002088946],"domain_scores_gemma":[0.9995165,0.0002809548,0.00004607398,0.00008994012,0.00005157139,0.00001491557],"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":[0.0002870312,0.0002120852,0.004301257,0.0005456747,0.0001017196,0.0001545325,0.00007858252,0.8885252,0.05592725,0.02030297,0.001008764,0.02855486],"study_design_scores_gemma":[0.00002699538,0.0001409876,0.001691626,0.00002404692,0.00001225836,0.00003754527,0.00003631132,0.9610481,0.02885549,0.007507621,0.000598427,0.00002067199],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.93128,0.0005825364,0.05752963,0.0002117457,0.00002992442,0.00005320714,0.0004732644,0.0003099048,0.009529863],"genre_scores_gemma":[0.9876899,0.0003056671,0.01072226,0.00003357466,0.000003552454,0.00004690436,0.0002943628,0.00003090162,0.0008729612],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001696786,"threshold_uncertainty_score":0.005676329,"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."}}