{"id":"W4408347689","doi":"10.1021/acscentsci.5c00055","title":"Challenging Reaction Prediction Models to Generalize to Novel Chemistry","year":2025,"lang":"en","type":"article","venue":"ACS Central Science","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Division of Chemistry; Natural Sciences and Engineering Research Council of Canada; Novo Nordisk; Massachusetts Institute of Technology","keywords":"Computer science; Chemistry; Combinatorial chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003485266,0.001168051,0.000745484,0.0006440314,0.0004131158,0.001273772,0.00155602,0.001419111,0.002957605],"category_scores_gemma":[0.01052809,0.0004801565,0.00104862,0.0008002848,0.0008929341,0.002907546,0.001024441,0.003611309,0.001445767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001480192,"about_ca_system_score_gemma":0.001412186,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01106935,"about_ca_topic_score_gemma":0.01341498,"domain_scores_codex":[0.9994159,0.0001794064,0.00003259372,0.000215202,0.00009712458,0.00005975261],"domain_scores_gemma":[0.9953613,0.002951265,0.0003387763,0.0006969656,0.0005187758,0.0001330084],"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":[0.0002129694,0.0001253169,0.00522442,0.0001135486,0.00005469204,0.00007584546,0.00005557223,0.9510332,0.00112507,0.003511213,0.003380604,0.03508758],"study_design_scores_gemma":[0.00001379147,0.00003677463,0.0003601148,0.000008649914,0.000005791133,0.00001121115,0.00001172382,0.9941006,0.0009652489,0.003942074,0.0005387794,0.000005142461],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7213338,0.002251192,0.2498759,0.005284461,0.0003123676,0.0002152685,0.004514038,0.004299294,0.01191359],"genre_scores_gemma":[0.9481692,0.0007050002,0.03898506,0.0006897238,0.00009525756,0.0002091929,0.005235648,0.0002296944,0.005681174],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01106935,"threshold_uncertainty_score":0.02200985,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03330431404660639,"score_gpt":0.2996567613055541,"score_spread":0.2663524472589477,"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."}}