{"id":"W2006569277","doi":"10.1021/ci034125+","title":"Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm","year":2003,"lang":"en","type":"article","venue":"Journal of Chemical Information and Computer Sciences","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Diversity (politics); Reagent; Computer science; Computation; Chemical space; Space (punctuation); Algorithm; Combinatorial chemistry; Chemistry; Organic chemistry; Drug discovery; Sociology","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002745909,0.00004877216,0.0001047003,0.00003667748,0.00004264497,0.00008057128,0.00008928755,0.00003619501,0.000002629037],"category_scores_gemma":[0.00003776695,0.00003627452,0.00002847707,0.00006341317,0.0001295392,0.00009115269,0.00003958966,0.00003369209,4.032592e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000002551745,"about_ca_system_score_gemma":0.00003539393,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001859332,"about_ca_topic_score_gemma":1.413429e-8,"domain_scores_codex":[0.9994958,0.00002619348,0.0002397954,0.00004962257,0.0001277302,0.00006087063],"domain_scores_gemma":[0.9996028,0.00002152003,0.0002151603,0.00003220792,0.00007079427,0.00005751032],"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":[0.00005691179,0.0001236426,0.001570112,0.00003246366,0.00009181123,0.000001127474,0.0005426187,0.001365353,0.8287991,0.001743089,0.0001196512,0.1655541],"study_design_scores_gemma":[0.0004819938,0.0002243992,0.00002905241,0.00002021719,0.00001773666,0.00003818858,0.00009060992,0.101422,0.8965142,0.0007311369,0.0003464012,0.00008405721],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8393561,0.00008711596,0.1604462,0.0000136806,0.00005466261,0.00001490227,6.201747e-7,9.325925e-7,0.00002580556],"genre_scores_gemma":[0.8941407,0.00003435578,0.105695,0.00005890765,0.00006870326,1.112256e-7,8.009516e-7,0.000001000732,3.284767e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.16547,"threshold_uncertainty_score":0.1479232,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02312346725678098,"score_gpt":0.2447039158447606,"score_spread":0.2215804485879796,"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."}}