{"id":"W4413188365","doi":"10.1021/acsomega.5c03753","title":"A Comparative Evaluation of Machine Learning and Deep Graph Learning for Chemical Ecotoxicological Prediction","year":2025,"lang":"en","type":"article","venue":"ACS Omega","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Artificial Intelligence in Medicine (Canada)","funders":"National Natural Science Foundation of China","keywords":"Artificial intelligence; Machine learning; Computer science","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":[],"consensus_categories":[],"category_scores_codex":[0.001346167,0.00008792968,0.0001849234,0.0001400338,0.000108474,0.00004544409,0.0001669042,0.00005683894,0.000001815338],"category_scores_gemma":[0.000699084,0.00008314859,0.00004428906,0.0003732936,0.00005803423,0.0002096263,0.0001605127,0.0001694831,6.106376e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000529621,"about_ca_system_score_gemma":0.00007372465,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002925325,"about_ca_topic_score_gemma":0.000002489495,"domain_scores_codex":[0.9987431,0.0003759012,0.0002132545,0.0002787219,0.00026944,0.0001196141],"domain_scores_gemma":[0.9984819,0.001050664,0.0001021667,0.00008539698,0.0002501355,0.00002978212],"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":[0.0002273193,0.0003874714,0.02152971,0.0001503325,0.0002675528,0.00000103239,0.003924982,0.5603181,0.05475295,0.09772827,0.0001743096,0.260538],"study_design_scores_gemma":[0.0006830606,0.0001296638,0.009651016,0.00001844973,0.00003169332,0.00000228135,0.00005328536,0.9541354,0.00783057,0.02700925,0.0003894681,0.00006590963],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5365407,0.0003309311,0.4621582,0.0001299915,0.00007620882,0.0002509953,0.000001419976,0.00004126086,0.0004702143],"genre_scores_gemma":[0.9674944,0.0000109964,0.03231643,0.00003211715,0.00001765193,0.00007436283,0.00001806861,0.000002663786,0.00003330582],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4309537,"threshold_uncertainty_score":0.3390701,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04820641059854096,"score_gpt":0.3686880290840875,"score_spread":0.3204816184855465,"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."}}