{"id":"W4405328329","doi":"10.26434/chemrxiv-2024-tkjr1","title":"Stereochemistry-aware string-based molecular generation","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Institute for Advanced Research; Vector Institute; University of Toronto","funders":"Vector Institute; Vetenskapsrådet; Canada Foundation for Innovation; Natural Sciences and Engineering Research Council of Canada; Canadian Institute for Advanced Research","keywords":"String (physics); Chemistry; Stereochemistry; Physics; Theoretical physics","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":[0.0007770579,0.0004352064,0.0005666575,0.0003883744,0.0002453089,0.0006822662,0.001460018,0.000984991,0.00309979],"category_scores_gemma":[0.002327087,0.0003119025,0.0006488984,0.0004508914,0.0005571868,0.001080533,0.0008806701,0.0008828683,0.0007278701],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000828323,"about_ca_system_score_gemma":0.0007937034,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001865649,"about_ca_topic_score_gemma":0.002943928,"domain_scores_codex":[0.9997205,0.00008842869,0.00001110595,0.00004541815,0.0001078492,0.00002663012],"domain_scores_gemma":[0.9990602,0.0005080712,0.00007292193,0.0002118563,0.0001007131,0.00004624281],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00004083155,0.00003764381,0.0004897481,0.0000421563,0.00001900851,0.00004559295,0.00003245109,0.9468449,0.00336327,0.01520883,0.0006039927,0.03327147],"study_design_scores_gemma":[0.000005310419,0.0000145707,0.00004031204,0.00000299295,0.000003244646,0.00001583993,0.000002998284,0.9944099,0.0009840761,0.004013062,0.0005045963,0.000003036632],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06335312,0.0003924711,0.9227921,0.0003755255,0.00008413574,0.0001090087,0.0002366218,0.001790849,0.01086621],"genre_scores_gemma":[0.769305,0.0003870926,0.2244289,0.0003223518,0.00003559121,0.0001604665,0.0004203446,0.0003572183,0.00458303],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00309979,"threshold_uncertainty_score":0.01036984,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03566688872864235,"score_gpt":0.2945542571792962,"score_spread":0.2588873684506539,"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."}}