{"id":"W4392354784","doi":"10.1021/acscatal.4c00249","title":"DalPhos on Demand: Facile Ligand Generation Enables New Ligand Discovery and Expedient Catalyst Screening","year":2024,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Catalytic Cross-Coupling Reactions","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University; Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Ligand (biochemistry); Combinatorial chemistry; Reagent; Phosphine; Catalysis; Aryl; Chemistry; Scope (computer science); Organic chemistry; Computer science; Receptor","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001580559,0.0003189807,0.0003214856,0.0002050139,0.00032442,0.0009053121,0.0001787935,0.000163712,0.00005797949],"category_scores_gemma":[0.0001319888,0.0002996831,0.0001698794,0.0003583304,0.00009837844,0.0006462329,0.0001521091,0.000269949,0.00009382091],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001283197,"about_ca_system_score_gemma":0.0001133908,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001304962,"about_ca_topic_score_gemma":0.0004002146,"domain_scores_codex":[0.9981059,0.000001245794,0.0003836576,0.0007790421,0.0003819761,0.000348178],"domain_scores_gemma":[0.9988295,0.0001854236,0.0000875899,0.0006630084,0.00004208239,0.0001924337],"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":[0.00002291287,0.00006152277,0.0005370971,0.0001318027,0.0003599895,0.00005232887,0.001701183,0.0007301554,0.9796385,0.00009374983,0.007875657,0.008795106],"study_design_scores_gemma":[0.0003234544,0.00001904084,0.00006591665,0.0001676136,0.0004194768,0.00005599023,0.0005998567,0.003693454,0.9834275,0.00004817552,0.01080881,0.0003706992],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9944564,0.002879871,0.001133331,0.0003288408,0.0002156489,0.00008968225,0.0001728979,0.0002149577,0.0005084208],"genre_scores_gemma":[0.977378,0.0002798837,0.00004187919,0.00005568856,0.0008527539,0.00003885816,0.001752515,0.00005505902,0.01954534],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01903692,"threshold_uncertainty_score":0.9999455,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02223629190389227,"score_gpt":0.2646111621870911,"score_spread":0.2423748702831989,"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."}}