{"id":"W4316506880","doi":"10.1038/s41589-022-01233-x","title":"The ‘Big Bang’ of the chemical universe","year":2023,"lang":"en","type":"article","venue":"Nature Chemical Biology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":17,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of British Columbia; University of British Columbia Hospital","funders":"","keywords":"Drug discovery; Chemical space; Explosive material; Data science; Big data; Universe; Computer science; Big Bang (financial markets); Chemistry; Biology; Physics; Bioinformatics; Business; Astronomy; Data mining","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":[0.003549841,0.0005425675,0.001086284,0.001297193,0.001870605,0.004538621,0.001298917,0.002440619,0.008415783],"category_scores_gemma":[0.01102895,0.0006214995,0.0006815623,0.001214153,0.01530978,0.01275024,0.003877028,0.006305189,0.001078534],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002020338,"about_ca_system_score_gemma":0.002290878,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001854377,"about_ca_topic_score_gemma":0.001713982,"domain_scores_codex":[0.9984303,0.0007246163,0.0000346087,0.0002414249,0.0004394974,0.0001294442],"domain_scores_gemma":[0.9943573,0.003754742,0.0001375475,0.0008940249,0.0004206348,0.0004357732],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001090784,0.00002171107,0.0007425291,0.0004964195,0.00005040398,0.0001086253,0.0007461554,0.002034934,0.0009774995,0.9380423,0.02647675,0.03019376],"study_design_scores_gemma":[0.00001608322,0.00001787096,0.0008698696,0.000123438,0.00001030315,0.00008626505,0.0002904773,0.001815255,0.0002660109,0.9165773,0.07990665,0.00002042694],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"commentary","genre_gemma":"empirical","genre_scores_codex":[0.0878021,0.1841498,0.1334961,0.3138508,0.00788614,0.0001182375,0.001770614,0.00115733,0.269769],"genre_scores_gemma":[0.8557832,0.0399478,0.03613106,0.04006843,0.006703724,0.0001684411,0.0006096529,0.000693801,0.01989383],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.008415783,"threshold_uncertainty_score":0.0281536,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0137630948852843,"score_gpt":0.2962627748710837,"score_spread":0.2824996799857993,"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."}}