{"id":"W4234451290","doi":"10.26434/chemrxiv.12058026","title":"REINVENT 2.0 – an AI Tool for De Novo Drug Design","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":53,"is_retracted":false,"has_abstract":true,"ca_institutions":"AstraZeneca (Canada)","funders":"Research Executive Agency; European Commission","keywords":"Drug discovery; Computer science; Point (geometry); Code (set theory); Generative grammar; Data science; Software engineering; Knowledge management; Artificial intelligence; Biology; Bioinformatics; Programming language","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":[0.001987955,0.001041797,0.000734352,0.001421111,0.000401301,0.001724361,0.002413257,0.001111506,0.03358008],"category_scores_gemma":[0.004580558,0.0008343009,0.001499977,0.000639936,0.0006502539,0.001332667,0.002291189,0.002967298,0.01229518],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004894611,"about_ca_system_score_gemma":0.001089202,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009558257,"about_ca_topic_score_gemma":0.001298688,"domain_scores_codex":[0.9994001,0.0001523546,0.00004871787,0.00009256497,0.0002549729,0.00005127444],"domain_scores_gemma":[0.9984654,0.0009787615,0.00007265672,0.0002599425,0.0001449097,0.00007849819],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005690462,0.0002773241,0.002004176,0.001503003,0.0003293669,0.0007751459,0.0004895927,0.06642155,0.02300393,0.1426738,0.2127049,0.5492482],"study_design_scores_gemma":[0.0003330122,0.0001357321,0.0005670615,0.0002988365,0.00007261545,0.0007989159,0.00004260935,0.3010963,0.01968016,0.1037348,0.5731431,0.00009679377],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.001859702,0.0004695042,0.9028993,0.0004803312,0.0003392071,0.0001730331,0.001738392,0.07907833,0.01296222],"genre_scores_gemma":[0.02726985,0.001037318,0.9304152,0.000632284,0.0001354351,0.0005772565,0.005588879,0.02055935,0.01378451],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.03358008,"threshold_uncertainty_score":0.1123366,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09228899933250267,"score_gpt":0.3554672907272848,"score_spread":0.2631782913947822,"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."}}