{"id":"W4409679285","doi":"10.1063/5.0258496","title":"The Amsterdam Modeling Suite","year":2025,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":113,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Suite; Computer science; Scripting language; Software suite; Graphical user interface; Python (programming language); Software; Computational science; Programming language","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":[0.002092581,0.001725553,0.001407893,0.001483356,0.0007745845,0.002564374,0.004454853,0.001525903,0.06205387],"category_scores_gemma":[0.006244178,0.00107417,0.002156538,0.001465769,0.0004377626,0.002333733,0.002433894,0.002931479,0.02690694],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008094867,"about_ca_system_score_gemma":0.003092323,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008286107,"about_ca_topic_score_gemma":0.009459419,"domain_scores_codex":[0.9989478,0.0003158984,0.00009617015,0.0001253358,0.0003779045,0.0001368925],"domain_scores_gemma":[0.9986285,0.0006189514,0.00007972883,0.0001623096,0.0003799286,0.0001306624],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003523343,0.0002814672,0.003854877,0.002120293,0.0005205846,0.0005185184,0.0003777122,0.1722537,0.003808673,0.09961419,0.6130966,0.103201],"study_design_scores_gemma":[0.0002503555,0.00006587283,0.0008857428,0.0002543559,0.0001088463,0.0001912474,0.0000666502,0.294644,0.003072616,0.039611,0.6607392,0.0001100521],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01469372,0.005454713,0.4623523,0.003267419,0.000973464,0.001388481,0.127181,0.2528253,0.1318637],"genre_scores_gemma":[0.1112916,0.01061664,0.4563233,0.00250868,0.0004691758,0.006023007,0.2562347,0.09753715,0.05899572],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.06205387,"threshold_uncertainty_score":0.2075909,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01148211680412655,"score_gpt":0.2750793806231265,"score_spread":0.263597263819,"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."}}