{"id":"W4220660074","doi":"10.3390/molecules27061946","title":"Towards Predicting the Sequential Appearance of Zeolitic Imidazolate Frameworks Synthesized by Mechanochemistry","year":2022,"lang":"en","type":"article","venue":"Molecules","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institut National de la Recherche Scientifique","funders":"","keywords":"Zeolitic imidazolate framework; Mechanosynthesis; Porosity; Mechanochemistry; Molecular dynamics; Density functional theory; Heuristic; Hydrostatic pressure; Chemistry; Process (computing); Ligand (biochemistry); Biological system; Materials science; Topology (electrical circuits); Crystallography; Chemical engineering; Nanotechnology; Computational chemistry; Physical chemistry; Computer science; Thermodynamics; Mathematics; Adsorption; Metallurgy; Mathematical optimization; Physics; Metal-organic framework; Organic chemistry; Engineering","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":[0.0001621954,0.0002887523,0.0002526922,0.0003620576,0.0001730895,0.0003189761,0.0003601266,0.0003939033,0.0005124313],"category_scores_gemma":[0.0008134964,0.0002345103,0.0002881198,0.0002195946,0.0002301431,0.0003220583,0.0001388653,0.0002923202,0.00005817065],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004401646,"about_ca_system_score_gemma":0.0003814568,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002165404,"about_ca_topic_score_gemma":0.003356953,"domain_scores_codex":[0.9999546,0.000007286797,0.00000258014,0.00001278192,0.00001179333,0.00001087618],"domain_scores_gemma":[0.9998037,0.0001085063,0.00004405872,0.0000132784,0.00001794027,0.00001244576],"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":[0.000174031,0.00005064373,0.01273716,0.000159215,0.00005137624,0.0002111857,0.00005018904,0.9002782,0.07409164,0.004211908,0.0001535547,0.007830841],"study_design_scores_gemma":[0.00001270798,0.00004427662,0.001295387,0.000002424275,0.000007796797,0.00002071327,0.00001587653,0.9807054,0.01704089,0.0007153283,0.0001335081,0.000005615324],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9903594,0.00007429094,0.008714346,0.00003210544,0.000003662989,0.00001326845,0.0001284694,0.00008749455,0.0005868314],"genre_scores_gemma":[0.9852538,0.00007001942,0.01436485,0.000008005834,0.000001193221,0.0000196852,0.0001572591,0.00001410008,0.0001111355],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002165404,"threshold_uncertainty_score":0.004305542,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005647003340523133,"score_gpt":0.2232582794483503,"score_spread":0.2176112761078272,"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."}}