{"id":"W4409148148","doi":"10.1038/s41592-025-02635-0","title":"The need to implement FAIR principles in biomolecular simulations","year":2025,"lang":"en","type":"article","venue":"Nature Methods","topic":"Scientific Computing and Data Management","field":"Decision Sciences","cited_by":56,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Lethbridge; University of Calgary; Queen's University","funders":"National Institute of General Medical Sciences; RIKEN; RIKEN Center for Biosystems Dynamics Research; University of Missouri; Technische Universität München; University of Bristol; Queen's University Belfast; Southern Methodist University; National Tsing Hua University; Directorate for Biological Sciences; Queen's University; European Commission; University of Chicago; University of Lethbridge; University of Southern California","keywords":"Computer science; Computational biology; Nanotechnology; Biology; Materials science","routes":{"ca_aff":true,"ca_fund":true,"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":["metaresearch"],"consensus_categories":[],"category_scores_codex":[0.01711664,0.0001004141,0.0001528822,0.0005961205,0.000345991,0.0005652001,0.00137531,0.00007612213,0.0000407089],"category_scores_gemma":[0.01532813,0.0000592236,0.00007219503,0.003898276,0.00003291314,0.00006360222,0.0009968805,0.0002523981,0.00002948849],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006197076,"about_ca_system_score_gemma":0.00006678404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002870138,"about_ca_topic_score_gemma":0.0002792243,"domain_scores_codex":[0.9969808,0.0008451705,0.0005489775,0.0006027971,0.0007422476,0.0002800288],"domain_scores_gemma":[0.9938529,0.004377916,0.00008174456,0.001440165,0.0001873391,0.00005994045],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00001738663,0.00003619376,0.002208187,0.000002391183,0.00001877985,0.000003218283,0.0002579741,0.007021516,0.001414463,0.1257641,0.04711833,0.8161375],"study_design_scores_gemma":[0.0001373941,0.000008648763,0.0171583,0.000009885404,0.000005051917,1.233842e-7,0.0004414557,0.02676384,0.001357037,0.03088837,0.9231614,0.00006845259],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.0115361,0.0006101457,0.9557247,0.01910814,0.002760197,0.000494066,0.0000172692,0.00004743908,0.009701957],"genre_scores_gemma":[0.6320054,0.000003621875,0.3573287,0.002437293,0.00005121974,0.00002072968,0.000008337905,0.000006218968,0.008138523],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.8760431,"threshold_uncertainty_score":0.9929662,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1327956399699762,"score_gpt":0.5610835582640799,"score_spread":0.4282879182941036,"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."}}