{"id":"W4413337918","doi":"10.1038/s42256-025-01095-7","title":"Electron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol","year":2025,"lang":"en","type":"article","venue":"Nature Machine Intelligence","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":11,"is_retracted":false,"has_abstract":false,"ca_institutions":"Artificial Intelligence in Medicine (Canada)","funders":"","keywords":"Electron; Medicine; Materials science; Physics; Quantum mechanics","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":[0.001133052,0.0009837713,0.00136011,0.0006583451,0.000749635,0.000972329,0.001611513,0.001297569,0.006816171],"category_scores_gemma":[0.002307605,0.000666038,0.0007108018,0.0007578568,0.0006464281,0.0009478804,0.001039859,0.002326291,0.001435049],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008649864,"about_ca_system_score_gemma":0.001928586,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002108279,"about_ca_topic_score_gemma":0.004135423,"domain_scores_codex":[0.9995976,0.00015121,0.00001179895,0.0000498104,0.0001352778,0.00005431515],"domain_scores_gemma":[0.9994268,0.0002847156,0.00003592121,0.0001138037,0.0001077345,0.00003096457],"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":[0.000453126,0.0001681448,0.0006047118,0.0005226476,0.0001243163,0.0003065777,0.0001160101,0.8056353,0.006519661,0.08820866,0.009440758,0.08790007],"study_design_scores_gemma":[0.0000957038,0.00007157514,0.00007912203,0.00002450714,0.00001768351,0.0000212869,0.00002842038,0.9793338,0.0023694,0.01448759,0.003454577,0.00001632543],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08395586,0.001531653,0.8852767,0.0007852078,0.0004136383,0.0002821496,0.000941882,0.00325706,0.02355581],"genre_scores_gemma":[0.4144967,0.000719921,0.5753366,0.0005497352,0.00007044923,0.0008986741,0.001028544,0.001068745,0.005830502],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006816171,"threshold_uncertainty_score":0.02280241,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002351546693073317,"score_gpt":0.2585464554660313,"score_spread":0.256194908772958,"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."}}