{"id":"W4401597290","doi":"10.1002/cctc.202400517","title":"A Survey of Reaction Energetics for Diverse Small Molecule Activation: Where Do Molecular Electrocatalysts Go From Here?","year":2024,"lang":"en","type":"article","venue":"ChemCatChem","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Natural Sciences and Engineering Research Council of Canada; Simon Fraser University","keywords":"Nanotechnology; Flexibility (engineering); Catalysis; Molecule; Small molecule; Upgrade; Chemistry; Computer science; Biochemical engineering; Combinatorial chemistry; Materials science; Engineering; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003194718,0.000343128,0.0003859795,0.0001580462,0.00007335309,0.0000586863,0.0003742083,0.0003095423,0.00007483476],"category_scores_gemma":[0.0002063496,0.0003628945,0.000241514,0.0007770433,0.00006041773,0.0002139213,0.0000963148,0.0002419455,0.00005997519],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004122573,"about_ca_system_score_gemma":0.0002460381,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006096721,"about_ca_topic_score_gemma":0.001513796,"domain_scores_codex":[0.9980023,0.00006750987,0.0004206843,0.0006862432,0.0003854377,0.0004378271],"domain_scores_gemma":[0.998331,0.0002930889,0.0001682138,0.0006380454,0.0004443082,0.0001253738],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001495297,0.00008726523,0.0001292298,0.0001563616,0.0003700672,0.00001156463,0.0002208187,0.00006455603,0.9875104,0.001830684,0.001752,0.007717511],"study_design_scores_gemma":[0.0005379947,0.00009696383,0.0002232181,0.0001240689,0.0001484002,0.00000349437,0.0001201249,0.0009004844,0.9881344,0.0008393562,0.008506308,0.0003651384],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.989308,0.002700369,0.004498026,0.000207716,0.0002910488,0.0002172812,0.00002966916,0.0002710646,0.002476842],"genre_scores_gemma":[0.9964592,0.0001250876,0.000757427,0.0000495692,0.0001455867,0.00007188274,0.001431051,0.0001137435,0.0008464215],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007352372,"threshold_uncertainty_score":0.9998823,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01638636949010705,"score_gpt":0.2373800706203085,"score_spread":0.2209937011302014,"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."}}