{"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":"codex-gemma-dda1882f352a","candidate_categories":["scholarly_communication"],"consensus_categories":[],"category_scores_codex":[0.005183117,0.0001985265,0.0003392817,0.0004552137,0.001042763,0.00156004,0.0002700395,0.00008457668,0.0005135785],"category_scores_gemma":[0.001031451,0.0001591573,0.00008430245,0.00129218,0.0005926305,0.000238504,0.0001651598,0.0001066797,0.000007724325],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001134806,"about_ca_system_score_gemma":0.0001614161,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002447116,"about_ca_topic_score_gemma":0.000173458,"domain_scores_codex":[0.9964573,0.0002511477,0.0007100268,0.001366256,0.0008572069,0.0003580103],"domain_scores_gemma":[0.9978185,0.0001569714,0.0003997183,0.001314286,0.0001909254,0.0001195766],"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":[0.00004096028,0.00008800246,0.2683148,0.0002978078,0.0000309356,0.00005155201,0.000234352,0.4501153,0.2786774,0.001093398,0.001007149,0.00004830258],"study_design_scores_gemma":[0.0002333972,0.0000889248,0.2525766,0.0001389358,0.0002692088,0.00003395843,0.0001420219,0.635201,0.09358252,0.001879999,0.01545413,0.0003992312],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9795143,0.00005319366,0.007968129,0.0001427432,0.009748881,0.000427707,0.0000343791,0.0002086983,0.001901988],"genre_scores_gemma":[0.9979326,5.654625e-7,0.001425514,0.00002151067,0.0000431592,0.0000361657,0.00003640006,0.000007085406,0.0004970252],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1850949,"threshold_uncertainty_score":0.9994764,"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."}}