{"id":"W4415696510","doi":"10.1039/d6sc00479b","title":"Synthesis and Machine Learning Techniques to Enable Data-Driven Investigation of Supramolecular Host-Guest Interactions.","year":2025,"lang":"en","type":"article","venue":"Chemical Science","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; University of Calgary","keywords":"chEMBL; Artificial neural network; Field (mathematics); Supramolecular chemistry; Mechanism (biology); Deep learning; Graph","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":[],"consensus_categories":[],"category_scores_codex":[0.0008172432,0.00008024721,0.0001204215,0.0002039432,0.0001100557,0.0001406518,0.001275191,0.00002185864,0.000003016012],"category_scores_gemma":[0.002167505,0.00007630971,0.00001532796,0.001360922,0.0002961178,0.0008326022,0.001671082,0.0001225088,0.000002487809],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006453398,"about_ca_system_score_gemma":0.000178407,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006270161,"about_ca_topic_score_gemma":0.000002426908,"domain_scores_codex":[0.998821,0.00006822986,0.0001832559,0.000491805,0.0002790351,0.0001566577],"domain_scores_gemma":[0.9987482,0.0005186234,0.00006163035,0.0004446465,0.0001291865,0.00009774305],"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":[0.000002807985,0.00001902136,0.0008086735,0.00001917957,0.000003588599,8.855865e-7,0.0001198299,0.0001746201,0.9811737,0.006335505,0.0001510539,0.01119115],"study_design_scores_gemma":[0.00002128152,0.00001162928,0.0005540649,0.00006771093,0.000004038742,0.000003480896,0.000007410402,0.125996,0.8702176,0.001547941,0.00149895,0.00006988803],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4005572,0.00004901604,0.5949482,0.002657797,0.0001915162,0.0001747348,0.000006308098,0.0001208218,0.00129447],"genre_scores_gemma":[0.7298477,0.000003827896,0.2698882,0.0002033455,0.00001384645,0.00001124369,0.000003143601,0.000002184633,0.00002647517],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.3292905,"threshold_uncertainty_score":0.3111819,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03268386773022304,"score_gpt":0.3241429965632686,"score_spread":0.2914591288330456,"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."}}