{"id":"W4386514176","doi":"10.2139/ssrn.4564752","title":"Approaches for Constraining Uncertainty and Degeneracy in Geometry Reconstruction of Molecules from Simulated Coulomb Explosion Data","year":2023,"lang":"en","type":"preprint","venue":"SSRN Electronic Journal","topic":"Chemical Safety and Risk Management","field":"Chemical Engineering","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"","keywords":"Degeneracy (biology); Coulomb explosion; Coulomb; Physics; Statistical physics; Geometry; Theoretical physics; Classical mechanics; Mathematics; Quantum mechanics","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":[0.007123138,0.001129031,0.00153518,0.003083106,0.001391704,0.002912692,0.004063949,0.002695438,0.001911937],"category_scores_gemma":[0.03024201,0.00155347,0.001416025,0.001961133,0.00289174,0.003538745,0.006356866,0.003017225,0.0003776426],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001710354,"about_ca_system_score_gemma":0.001678349,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005179256,"about_ca_topic_score_gemma":0.003501325,"domain_scores_codex":[0.997752,0.001079412,0.000119617,0.0003237399,0.000582016,0.0001432487],"domain_scores_gemma":[0.9897304,0.007168457,0.0006985568,0.001509424,0.0005652464,0.0003278923],"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":[0.0004065465,0.00009514846,0.003696701,0.0001957303,0.0001750081,0.0001824462,0.0002928725,0.8459889,0.004809304,0.1096223,0.000572717,0.03396239],"study_design_scores_gemma":[0.00003302257,0.0000272936,0.0004353949,0.00002954746,0.00001403099,0.00003875346,0.00003412363,0.909138,0.001300152,0.08841515,0.0005080374,0.00002646299],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08306423,0.0005504604,0.9109833,0.0005707453,0.00003748857,0.0001013505,0.0005709862,0.0006214922,0.003499805],"genre_scores_gemma":[0.6142219,0.0005752374,0.3817006,0.0002558963,0.00006615579,0.0002668027,0.001428547,0.0005394942,0.0009454382],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007123138,"threshold_uncertainty_score":0.03767121,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0733661451759077,"score_gpt":0.2807824576763041,"score_spread":0.2074163125003964,"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."}}