{"id":"W4408686924","doi":"10.26434/chemrxiv-2024-nmm8w-v2","title":"Machine learning reveals structural characteristics of stereochemistry-specific interdigitation of synthetic monomycoloyl glycerol analogs","year":2025,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Cancer Treatment and Pharmacology","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Glycerol; Chemistry; Stereochemistry; Biochemistry","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":[0.0001356741,0.0001868887,0.0001506803,0.0001703524,0.0001561862,0.000182246,0.0002402394,0.0002629902,0.0007899522],"category_scores_gemma":[0.0003849624,0.0001209228,0.0001654458,0.0001235121,0.0002121761,0.0003397114,0.0001290685,0.000304862,0.00007805369],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004356252,"about_ca_system_score_gemma":0.0002782683,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001489913,"about_ca_topic_score_gemma":0.001426153,"domain_scores_codex":[0.9999613,0.000006751272,0.000002118071,0.000009704482,0.000008494514,0.00001167481],"domain_scores_gemma":[0.9998727,0.00005112399,0.00003305308,0.00001073291,0.00001711786,0.00001524093],"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":[0.0004871502,0.0002923354,0.01074792,0.000129283,0.00007177479,0.0001856036,0.00009011242,0.7658122,0.2000633,0.005260436,0.0004945169,0.01636546],"study_design_scores_gemma":[0.000008087197,0.00004819702,0.001543646,0.000001882841,0.000004260881,0.000007634419,0.000008648356,0.9872973,0.01060902,0.0003246993,0.0001418403,0.000004794458],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945774,0.00006510322,0.004237025,0.00004483099,0.00000419458,0.000006951254,0.00005108008,0.00005018319,0.0009632765],"genre_scores_gemma":[0.9981725,0.00003913912,0.001559765,0.00001105447,9.20542e-7,0.000009743613,0.00006291049,0.000008883277,0.0001350343],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001489913,"threshold_uncertainty_score":0.003160655,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02258144801631328,"score_gpt":0.3084476592570899,"score_spread":0.2858662112407766,"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."}}