{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002787623,0.00206626,0.000896475,0.001672099,0.0002576989,0.0007426604,0.001115506,0.00111327,0.000816917],"category_scores_gemma":[0.004769124,0.0003110758,0.0009740777,0.0009790919,0.0003576811,0.001656751,0.0007110274,0.00120699,0.0002488189],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001190299,"about_ca_system_score_gemma":0.001114296,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01319425,"about_ca_topic_score_gemma":0.01168823,"domain_scores_codex":[0.9990947,0.0003699946,0.00006097937,0.0001900933,0.0001828773,0.0001014368],"domain_scores_gemma":[0.9969499,0.001942895,0.0001776536,0.0002580554,0.0005491308,0.0001223109],"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":[0.0003393579,0.0003721847,0.009857813,0.0002676957,0.000318487,0.00008724472,0.00004235319,0.7650166,0.002089285,0.001450712,0.002257749,0.2179005],"study_design_scores_gemma":[0.000008076673,0.0001407729,0.0008825944,0.00001825471,0.00003117206,0.00001530168,0.00001461161,0.9966578,0.0008754434,0.0009833474,0.0003645565,0.000008037547],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7087727,0.019866,0.251339,0.002302895,0.0005323173,0.0002319399,0.001482624,0.00497697,0.01049542],"genre_scores_gemma":[0.9296001,0.002797323,0.06308714,0.0003217387,0.00009119849,0.00007529644,0.001948449,0.00008762974,0.001991181],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01319425,"threshold_uncertainty_score":0.02623487,"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."}}