{"id":"W4318669990","doi":"10.1021/jacs.2c12095","title":"Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials","year":2023,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Narodowe Centrum Nauki; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Birmingham; Engineering and Physical Sciences Research Council; Leverhulme Trust","keywords":"Crystal structure prediction; Chemistry; Phase diagram; Intuition; Ab initio; Network topology; Crystal structure; Metal-organic framework; Combustion; Topology (electrical circuits); Statistical physics; Phase (matter); Crystallography; Computer science; Physical chemistry; Organic chemistry; Physics","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002509652,0.0002088762,0.0005566645,0.00002256571,0.000106565,0.00004203774,0.0006669006,0.0001972244,0.001687644],"category_scores_gemma":[0.0003244012,0.0001465481,0.0005201516,0.0007185963,0.00038489,0.00008970715,0.0002060947,0.000571168,0.00000416929],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001344658,"about_ca_system_score_gemma":0.00008730202,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009635341,"about_ca_topic_score_gemma":7.695079e-8,"domain_scores_codex":[0.9981592,0.00003377411,0.0007879657,0.0002059961,0.0005561329,0.0002569561],"domain_scores_gemma":[0.9976582,0.0002567139,0.001384018,0.000451373,0.0001421866,0.0001075331],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002744801,0.0001441469,0.0001131776,0.0000376637,0.0003419682,4.279726e-7,0.0003429781,0.00001177051,0.9958052,0.00007449391,0.002994211,0.000106495],"study_design_scores_gemma":[0.000287495,0.00001756954,0.0003409963,0.0001309085,0.0001690346,0.00003886119,0.001326103,0.00005184812,0.9963598,0.000603442,0.0005487744,0.0001251272],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976031,0.00005595646,0.0009374565,0.0006921171,0.0001638418,0.0000651962,0.0003665574,0.00004846583,0.00006730227],"genre_scores_gemma":[0.9917837,0.0001154843,0.007230863,0.0002419112,0.0004999576,0.000006448934,0.0000269772,0.00004498232,0.00004968666],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006293407,"threshold_uncertainty_score":0.999225,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01932920864459664,"score_gpt":0.2662285806318112,"score_spread":0.2468993719872146,"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."}}