{"id":"W3120896887","doi":"10.1038/s41596-020-00452-7","title":"Reaction screening in multiwell plates: high-throughput optimization of a Buchwald–Hartwig amination","year":2021,"lang":"en","type":"article","venue":"Nature Protocols","topic":"Innovative Microfluidic and Catalytic Techniques Innovation","field":"Engineering","cited_by":52,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Ottawa","funders":"Canada Foundation for Innovation; Natural Sciences and Engineering Research Council of Canada; Government of Canada","keywords":"Amination; Computer science; Throughput; Reagent; Consumables; Process engineering; Chemical space; Biochemical engineering; Combinatorial chemistry; Nanotechnology; Materials science; Chemistry; Catalysis; Organic chemistry; Drug discovery; Engineering","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":[0.00218877,0.002154786,0.001295738,0.0007713318,0.0006910191,0.001119134,0.0018083,0.001082404,0.001774801],"category_scores_gemma":[0.0009773197,0.0008746723,0.001167268,0.0009166686,0.0005963342,0.0007197655,0.001078858,0.001248681,0.001872844],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006846916,"about_ca_system_score_gemma":0.001050034,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0013895,"about_ca_topic_score_gemma":0.004284323,"domain_scores_codex":[0.9968235,0.0005188417,0.0002871189,0.0007311561,0.00124008,0.0003992832],"domain_scores_gemma":[0.9991421,0.0002563637,0.0001362805,0.0001810755,0.000174745,0.0001094794],"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":[0.0001796565,0.0002534153,0.0002140079,0.000090499,0.00002893548,0.0000557653,0.000043919,0.0009172411,0.9919913,0.0002284888,0.0002669955,0.005729724],"study_design_scores_gemma":[0.00001756181,0.000522793,0.0008608003,0.000004980936,0.00003394244,0.0000601173,0.00002384226,0.003207975,0.9930658,0.00008158123,0.002083744,0.00003687922],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.732627,0.002288834,0.2508518,0.0005195142,0.0002490534,0.001779173,0.002481791,0.002934925,0.00626798],"genre_scores_gemma":[0.69294,0.00244721,0.290847,0.0001807648,0.00005891503,0.001601753,0.002666405,0.0003646763,0.008893287],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.00218877,"threshold_uncertainty_score":0.01157546,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0123445574037767,"score_gpt":0.2831515287578195,"score_spread":0.2708069713540428,"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."}}