{"id":"W4410477357","doi":"10.1038/s41598-025-02046-3","title":"PuTMO3 systems crystal structures prediction and stability analysis based on first principles","year":2025,"lang":"en","type":"article","venue":"Scientific Reports","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institute of Particle Physics","funders":"","keywords":"Computer science; Stability (learning theory); Crystal structure prediction; Data mining; Crystal structure; Machine learning; Crystallography; Chemistry","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":[0.0001766424,0.0003077161,0.0003720293,0.0003909041,0.0006475023,0.0003565158,0.0004681355,0.0004690668,0.002246008],"category_scores_gemma":[0.0003403993,0.0002398983,0.0004582236,0.0002765708,0.000282602,0.0003776653,0.0002693181,0.0004080634,0.000163719],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004665171,"about_ca_system_score_gemma":0.0006221178,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003391588,"about_ca_topic_score_gemma":0.003420948,"domain_scores_codex":[0.999936,0.000009539901,0.000002388438,0.000008840116,0.00003412157,0.000009202404],"domain_scores_gemma":[0.9999071,0.00003503976,0.00001221464,0.00000959771,0.00002887614,0.000007188723],"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":[0.0001230384,0.00008841948,0.005309811,0.0002654112,0.00006506457,0.0002048233,0.0001395501,0.9105518,0.03875433,0.01682775,0.001556532,0.02611354],"study_design_scores_gemma":[0.000005704801,0.00001809543,0.0004082569,0.000001881707,0.000002494057,0.000009334702,0.00000950189,0.9958642,0.002583347,0.0009153258,0.0001780543,0.000003797699],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7998239,0.0002406267,0.1887524,0.0002214181,0.00002933539,0.00009097622,0.00052158,0.0006152194,0.009704486],"genre_scores_gemma":[0.9423773,0.0001225031,0.05573648,0.00002273144,0.000005093737,0.0001296272,0.0003652571,0.00008216424,0.001158905],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003391588,"threshold_uncertainty_score":0.007513702,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01226515620074644,"score_gpt":0.2473198438610721,"score_spread":0.2350546876603256,"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."}}