{"id":"W4414751391","doi":"10.1039/d4sc07875f","title":"Pose ensemble graph neural networks to improve docking performances","year":2025,"lang":"en","type":"article","venue":"Chemical Science","topic":"Neural Networks and Applications","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; University of Ottawa","keywords":"Closeness; Virtual screening; Artificial neural network; Graph; Docking (animal); Complement (music); Task (project management)","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008168618,0.001325124,0.001104315,0.0008062518,0.0003062401,0.0007482026,0.001712789,0.001074219,0.003760564],"category_scores_gemma":[0.003718658,0.000440121,0.0007791726,0.001101931,0.0003901787,0.001669175,0.001123887,0.001894738,0.001218059],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001045693,"about_ca_system_score_gemma":0.0008151896,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008786864,"about_ca_topic_score_gemma":0.01559209,"domain_scores_codex":[0.9995759,0.0001353046,0.00001478865,0.0001177133,0.0001066964,0.00004963591],"domain_scores_gemma":[0.9991243,0.0004449545,0.00007087053,0.0001421828,0.0001647917,0.00005282204],"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":[0.00009670219,0.00008818279,0.0008420069,0.00003802227,0.00005712017,0.00002911218,0.0000129822,0.9351646,0.00108799,0.001962255,0.003754416,0.05686655],"study_design_scores_gemma":[0.000004322455,0.00001184694,0.00007136565,0.000002118014,0.00000477021,0.00000366473,0.000001617677,0.9981139,0.0002846109,0.001342629,0.0001572072,0.000002065916],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.177972,0.002011162,0.7973238,0.001136215,0.0003844771,0.0001358925,0.001864362,0.01008222,0.009089862],"genre_scores_gemma":[0.897175,0.0004430111,0.09243016,0.0005467235,0.0001159467,0.0001357028,0.003584964,0.0004942124,0.005074177],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.008786864,"threshold_uncertainty_score":0.01747143,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007489392365018046,"score_gpt":0.2556514037562751,"score_spread":0.248162011391257,"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."}}