{"id":"W4283327351","doi":"10.26434/chemrxiv-2022-g77x5","title":"The HEALED SBU library of chemically realistic building blocks for construction of hypothetical metal-organic frameworks","year":2022,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Mitacs; Total; Compute Canada; University of Ottawa","keywords":"SBus; Computer science; Template; Process (computing); Materials science; Algorithm; Nanotechnology; Adsorption; Metal-organic framework; Chemistry; Physical chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007221241,0.0005245046,0.0005533693,0.0009942416,0.0005769589,0.0006337678,0.001215709,0.0005927184,0.005026346],"category_scores_gemma":[0.001635096,0.0003923119,0.0006067664,0.0009787659,0.0002243372,0.0007188343,0.0006984636,0.0007235328,0.001438715],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000476612,"about_ca_system_score_gemma":0.0006698954,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000924711,"about_ca_topic_score_gemma":0.002542697,"domain_scores_codex":[0.999621,0.00005431212,0.00002601611,0.00005900356,0.0001993753,0.00004032683],"domain_scores_gemma":[0.9995883,0.000141028,0.00003772095,0.0001388712,0.00006876636,0.00002523489],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0007898416,0.0003591991,0.006441369,0.003071737,0.000153989,0.00201205,0.0005734658,0.1228877,0.4837152,0.02924297,0.01732109,0.3334315],"study_design_scores_gemma":[0.00009908196,0.0007756789,0.002486024,0.0001792685,0.0001179817,0.00110488,0.0002222312,0.2443935,0.6241322,0.006556508,0.1198004,0.0001323387],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"dataset","genre_scores_codex":[0.6782475,0.00321724,0.2651999,0.0003124934,0.00009376859,0.0005224957,0.01529999,0.0168943,0.02021226],"genre_scores_gemma":[0.5900654,0.001706792,0.3836363,0.00009903168,0.00001494925,0.000650572,0.01761929,0.001786772,0.004420905],"genre_candidate":"dataset","genre_consensus":null,"teacher_disagreement_score":0.005026346,"threshold_uncertainty_score":0.01681477,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01633228592237694,"score_gpt":0.2524704690783706,"score_spread":0.2361381831559937,"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."}}