{"id":"W2032593188","doi":"10.1007/s10822-007-9154-7","title":"The effect of numerical error on the reproducibility of molecular geometry optimizations","year":2007,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"University Health Network; Ontario Institute for Cancer Research","funders":"","keywords":"Reproducibility; Geometry; Computer science; Mathematics; Statistics","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":["metaresearch"],"consensus_categories":[],"category_scores_codex":[0.02000335,0.0009679815,0.00130334,0.0009199844,0.001372399,0.002020999,0.002083117,0.001579232,0.002059545],"category_scores_gemma":[0.1452517,0.0007428522,0.0008820776,0.001513858,0.001748805,0.002357546,0.001788249,0.002286525,0.0005901035],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001092853,"about_ca_system_score_gemma":0.002318574,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004222195,"about_ca_topic_score_gemma":0.003669336,"domain_scores_codex":[0.982948,0.009138663,0.001746133,0.002008766,0.003609018,0.0005493975],"domain_scores_gemma":[0.8261082,0.1246386,0.005036819,0.03205961,0.01140492,0.0007518848],"domain_codex":null,"domain_gemma":"reproducibility","domain_candidate":"reproducibility","domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.005440639,0.0006537735,0.02638846,0.0008890887,0.0008800052,0.0007303293,0.0009862846,0.7015306,0.05958441,0.02092227,0.005573746,0.1764204],"study_design_scores_gemma":[0.0002721785,0.0005107495,0.005461601,0.00009218518,0.0001752024,0.000227284,0.0001242537,0.9217746,0.06235396,0.007076393,0.00182366,0.0001078589],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7131917,0.004301574,0.2620386,0.003566752,0.001131501,0.0001536777,0.001242661,0.005245887,0.009127525],"genre_scores_gemma":[0.9460295,0.0003447233,0.05105069,0.0001999683,0.00006955522,0.00008047627,0.0004224297,0.00115432,0.0006483278],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.9799966,"threshold_uncertainty_score":0.1057891,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02235397130573823,"score_gpt":0.3100033950468675,"score_spread":0.2876494237411293,"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."}}