{"id":"W2893786619","doi":"10.1002/anie.201809381","title":"Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid–Base Co‐Crystals","year":2018,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":63,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Spurious relationship; Protonation; Density functional theory; Proton; Crystal (programming language); Base (topology); Benchmark (surveying); Chemistry; Transfer (computing); Computational chemistry; Materials science; Chemical physics; Computer science; Physics; Mathematics; Ion; Organic chemistry; Quantum mechanics; Machine learning","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001054637,0.0002109861,0.0001575149,0.0002002744,0.000109574,0.00007470634,0.0002079596,0.0001810019,0.009577155],"category_scores_gemma":[0.0001456427,0.0002259774,0.0001432517,0.0001836616,0.0001453069,0.0004109692,0.00002581281,0.0002495775,0.00005254708],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002624882,"about_ca_system_score_gemma":0.00007727194,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001316369,"about_ca_topic_score_gemma":0.0006213947,"domain_scores_codex":[0.9986028,0.00001841162,0.0003677259,0.0003865255,0.0003871593,0.0002373843],"domain_scores_gemma":[0.9992246,0.00005106724,0.0000852224,0.0002090105,0.0003469685,0.00008315608],"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":[0.000156618,0.0002246014,0.0007139043,0.00005293307,0.0000836816,0.00004025803,0.0008720896,0.000005098861,0.9956461,0.0001131526,0.001845254,0.0002463189],"study_design_scores_gemma":[0.0008938916,0.00004917006,0.0002320879,0.0001480572,0.00002949508,0.00006609914,0.0005608856,0.00007670582,0.9638417,0.0003787284,0.03348873,0.000234468],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9644746,0.00006415138,0.00983424,0.0009868669,0.0008514936,0.0003424651,0.0004778437,0.0001669281,0.02280146],"genre_scores_gemma":[0.99571,0.00005163683,0.00008174315,0.0003471328,0.001320379,0.0002516524,0.0017404,0.00003354296,0.000463469],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03180441,"threshold_uncertainty_score":0.9913282,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01999497696827569,"score_gpt":0.283112493885808,"score_spread":0.2631175169175323,"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."}}