{"id":"W4417076509","doi":"10.1126/science.ado6686","title":"Cracking chemistry with quantum simulations","year":2025,"lang":"en","type":"article","venue":"Science","topic":"Quantum Computing Algorithms and Architecture","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; Canadian Institute for Advanced Research; Vector Institute; University of Toronto","funders":"","keywords":"Quantum chemical; Quantum; Quantum chemistry; Cracking; Chemical reaction; Quantum dynamics","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":[0.001159506,0.0005877471,0.001272048,0.0006793384,0.001066218,0.001221936,0.001307308,0.001798766,0.004644693],"category_scores_gemma":[0.005945132,0.0006557163,0.000634062,0.0007129748,0.001870761,0.002705744,0.00203657,0.002224207,0.0007083801],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000933928,"about_ca_system_score_gemma":0.00108783,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004944618,"about_ca_topic_score_gemma":0.00266671,"domain_scores_codex":[0.9994057,0.0002487325,0.00002577894,0.00005898816,0.0001964589,0.00006431193],"domain_scores_gemma":[0.9979905,0.001134769,0.00008499432,0.000528271,0.0001569188,0.000104632],"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":[0.00006739104,0.00004914397,0.0004771374,0.00006649154,0.00003451856,0.00006624041,0.0001205868,0.7610292,0.001830724,0.2270485,0.00130284,0.007907189],"study_design_scores_gemma":[0.000007485584,0.000003631171,0.00003194448,0.000004819271,0.000001695535,0.00000267088,0.000005494352,0.9387269,0.000302082,0.06032797,0.0005804113,0.000004916977],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1908859,0.00114584,0.7606657,0.002341877,0.0004352767,0.0002119003,0.0004811356,0.001787252,0.0420451],"genre_scores_gemma":[0.8881822,0.0007321627,0.1042558,0.0003207554,0.000118275,0.0004267815,0.0002724914,0.0004990408,0.00519242],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004944618,"threshold_uncertainty_score":0.01553804,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006006692499531877,"score_gpt":0.2507281137176353,"score_spread":0.2447214212181034,"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."}}