{"id":"W4406248869","doi":"10.1002/cmtd.202400052","title":"Small Molecule X‐ray Crystal Structures at a Crossroads","year":2025,"lang":"en","type":"article","venue":"Chemistry - Methods","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; University of Lethbridge","keywords":"Crystallography; Molecule; X-ray; Crystal structure; Crystal (programming language); Materials science; Chemistry; Stereochemistry; Physics; Computer science; Optics; Programming language","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","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001876358,0.0003306266,0.0003052291,0.00005313824,0.0003005298,0.0001045827,0.0004352576,0.00034558,0.004061381],"category_scores_gemma":[0.0003392012,0.0003468657,0.0004091719,0.000266092,0.0002081286,0.00004366239,0.0003014181,0.0004742215,0.000004287901],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001574217,"about_ca_system_score_gemma":0.0001054187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003660082,"about_ca_topic_score_gemma":0.000008782649,"domain_scores_codex":[0.9984105,0.00005286078,0.0003641187,0.0005947928,0.0001441825,0.0004335801],"domain_scores_gemma":[0.9986212,0.0002011899,0.0001212779,0.0008012939,0.0001025758,0.0001524788],"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":[0.00006791877,0.00006476494,0.0001973708,0.0003344082,0.0001880798,0.00002771556,0.00008124144,0.00003944982,0.9946236,0.0001820837,0.001515118,0.002678219],"study_design_scores_gemma":[0.0004065094,0.000003552457,0.00007386986,0.00005228465,0.00008598155,0.0000453112,0.000156807,0.0001681759,0.8545998,0.0008257826,0.1433083,0.0002735906],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6823837,0.001294122,0.04457023,0.0001323411,0.00028828,0.00008122931,0.00009156784,0.0003099035,0.2708487],"genre_scores_gemma":[0.8782925,0.00003629535,0.06116814,0.0003438886,0.0002085878,0.0001104891,0.0002343165,0.00006133488,0.05954445],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2113042,"threshold_uncertainty_score":0.9998983,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02026541246432398,"score_gpt":0.3430027015318419,"score_spread":0.3227372890675179,"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."}}