{"id":"W4380609831","doi":"10.1139/cjc-2022-0255","title":"Teaching FAIR in computational chemistry: managing and publishing data using the twin tools of compute portals and repositories","year":2023,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Research Data Management Practices","field":"Computer Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Metadata; Acronym; Data science; Computer science; Chemistry; Resource (disambiguation); Identifier; World Wide Web; Archivist; Publishing; Library science","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":["metaresearch","open_science"],"consensus_categories":[],"category_scores_codex":[0.03216981,0.000640653,0.001076364,0.01147283,0.009916549,0.03338923,0.005843564,0.004667563,0.01878761],"category_scores_gemma":[0.08493851,0.0009726181,0.0009204605,0.02573752,0.02199098,0.04206229,0.01998554,0.005989819,0.007360629],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.009073579,"about_ca_system_score_gemma":0.02592046,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01594781,"about_ca_topic_score_gemma":0.01936918,"domain_scores_codex":[0.9719295,0.0110597,0.001993711,0.002103195,0.0116811,0.001232906],"domain_scores_gemma":[0.9082037,0.03565284,0.003363037,0.03672102,0.008961651,0.007097767],"domain_codex":null,"domain_gemma":"reproducibility","domain_candidate":"reproducibility","domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00003459077,0.00005315836,0.001219881,0.0004567972,0.00002695003,0.0002334374,0.007789254,0.001136822,0.0006547734,0.6773456,0.07777058,0.2332781],"study_design_scores_gemma":[0.000008666708,0.00001958401,0.0004137185,0.0003756815,0.000008801821,0.0002486125,0.003099892,0.0008683641,0.00067982,0.2034261,0.7907895,0.00006114174],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0114885,0.01919317,0.6165627,0.1147876,0.008782038,0.0006463909,0.00156975,0.006939618,0.2200302],"genre_scores_gemma":[0.1686042,0.03693624,0.6615121,0.01131392,0.006493467,0.0007442035,0.002977105,0.005501199,0.1059176],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.9941564,"threshold_uncertainty_score":0.1701322,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1114503660890998,"score_gpt":0.3363401653565627,"score_spread":0.2248897992674628,"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."}}