{"id":"W4412899204","doi":"10.1021/jacsau.5c00502","title":"Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets","year":2025,"lang":"en","type":"article","venue":"JACS Au","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Trinity College","funders":"H2020 European Research Council","keywords":"Magnet; Genetic algorithm; Molecular magnets; Computer science; Chemistry; Physics; Machine learning; Quantum mechanics","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":[0.0004604147,0.0002946516,0.0003824982,0.0003876804,0.0003651424,0.000535452,0.0005833663,0.0007277338,0.0006988721],"category_scores_gemma":[0.001088573,0.0001988454,0.000255762,0.0003642888,0.0005255783,0.0004469751,0.0003349278,0.0005245311,0.0001051415],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007444488,"about_ca_system_score_gemma":0.0007201387,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001754576,"about_ca_topic_score_gemma":0.00325969,"domain_scores_codex":[0.9998858,0.00004499429,0.000004536374,0.0000181627,0.00003444438,0.00001201903],"domain_scores_gemma":[0.9997593,0.0001410322,0.00002653148,0.00003291766,0.00002281523,0.00001741363],"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":[0.00006324214,0.0001187437,0.00102724,0.0001342175,0.000032704,0.00009974144,0.00006370401,0.9208791,0.008668604,0.03658686,0.0006285343,0.03169721],"study_design_scores_gemma":[0.00001910846,0.00002452431,0.00009447965,0.000004155416,0.000003672777,0.00001062773,0.0000116819,0.9902669,0.003228699,0.005646694,0.0006852247,0.000004337513],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6417444,0.0009135007,0.3430271,0.001295197,0.00007851381,0.0001385511,0.0001574258,0.0009419326,0.0117033],"genre_scores_gemma":[0.7659376,0.0003774488,0.23224,0.00009523577,0.00001898538,0.0001433068,0.0001084426,0.00007682791,0.001002207],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001754576,"threshold_uncertainty_score":0.005401373,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02013796879617894,"score_gpt":0.2831110846876743,"score_spread":0.2629731158914953,"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."}}