{"id":"W4415898276","doi":"10.1021/acs.jcim.5c01971","title":"Efficient Generation of Protein and Protein–Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Artificial Intelligence in Medicine (Canada)","funders":"Fundo para o Desenvolvimento das Ciências e da Tecnologia; Instituto Politécnico de Macau","keywords":"Molecular dynamics; Protein structure; Generative model; Protein dynamics; Complex system; Protein structure prediction; Process (computing); Generative grammar","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":[0.000383423,0.0005880794,0.0005577323,0.0003775767,0.0002913837,0.000601444,0.001113309,0.000957133,0.00146965],"category_scores_gemma":[0.001558204,0.0004462817,0.0007043224,0.0004118919,0.000658107,0.0009137153,0.0008823591,0.001192458,0.0004190021],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001044134,"about_ca_system_score_gemma":0.001016828,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004968747,"about_ca_topic_score_gemma":0.007809306,"domain_scores_codex":[0.9998502,0.00002973867,0.000006393278,0.00003942793,0.00005245195,0.00002178281],"domain_scores_gemma":[0.9995639,0.0002269294,0.00005019693,0.00005385375,0.00005829474,0.00004689442],"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":[0.00004323614,0.00002288443,0.0006145329,0.00003046775,0.00001892789,0.00008886807,0.00004771331,0.955201,0.006231395,0.01945167,0.001210605,0.01703859],"study_design_scores_gemma":[0.000001514665,0.000002018141,0.00001316838,5.746228e-7,6.171297e-7,0.000004640858,0.000001009262,0.9981086,0.0003381975,0.001408185,0.0001204836,0.000001024807],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05402187,0.0002764717,0.9420859,0.0003447321,0.00004114918,0.00003082272,0.0001817456,0.0009495498,0.002067777],"genre_scores_gemma":[0.7594776,0.0005418945,0.2330479,0.0002269211,0.00003558852,0.0001544953,0.0008843853,0.0005712014,0.005060033],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004968747,"threshold_uncertainty_score":0.009879708,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01894852043903147,"score_gpt":0.2569993464090102,"score_spread":0.2380508259699788,"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."}}