{"id":"W4411202158","doi":"10.1007/s42250-025-01343-8","title":"Artificial Intelligence in Computational and Materials Chemistry: Prospects and Limitations","year":2025,"lang":"en","type":"article","venue":"Chemistry Africa","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"","keywords":"Computer science; Biochemical engineering; Management science; Chemistry; Engineering","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":[0.01893119,0.001025706,0.00139479,0.0024569,0.001127979,0.008396255,0.003345962,0.005328363,0.00789436],"category_scores_gemma":[0.01826313,0.0005524349,0.0009091505,0.002344581,0.007141487,0.01437323,0.004821032,0.007708767,0.002861862],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002806841,"about_ca_system_score_gemma":0.004297033,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003082896,"about_ca_topic_score_gemma":0.002164864,"domain_scores_codex":[0.9948986,0.002840419,0.0001879567,0.0004135681,0.001362927,0.0002964807],"domain_scores_gemma":[0.9629657,0.02907102,0.0006192136,0.001731181,0.00406102,0.001551938],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001340812,0.0001532067,0.00116845,0.002414604,0.0001232977,0.00008826199,0.0002894737,0.007717685,0.0005507591,0.6568146,0.05661586,0.2739297],"study_design_scores_gemma":[0.00004761169,0.0001088836,0.0009941217,0.003915614,0.00003238289,0.0001559013,0.0007216419,0.02301378,0.0005705996,0.7097805,0.2605691,0.00008984846],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"review","genre_gemma":"empirical","genre_scores_codex":[0.005045789,0.6573473,0.01865757,0.2779548,0.002089336,0.0000484203,0.0002333298,0.0002086952,0.03841462],"genre_scores_gemma":[0.1641648,0.7612371,0.03633201,0.02040225,0.008383428,0.0003110481,0.0003274953,0.0001640187,0.008677775],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01893119,"threshold_uncertainty_score":0.1001189,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02121349773888716,"score_gpt":0.2682726280356337,"score_spread":0.2470591302967466,"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."}}