{"id":"W4388555805","doi":"10.48550/arxiv.2311.04784","title":"Transferability of atomic energies from alchemical decomposition","year":2023,"lang":"en","type":"preprint","venue":"arXiv (Cornell University)","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Canada First Research Excellence Fund; University of Toronto; European Commission; Canadian Institute for Advanced Research","keywords":"Decomposition; Transferability; Molecule; Sensitivity (control systems); Atomic physics; Chemistry; Representation (politics); Statistical physics; Computational chemistry; Chemical physics; Physics; Mathematics; Quantum mechanics; Statistics","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0006396914,0.0003032574,0.0005603351,0.0001409334,0.0001108627,0.00007449858,0.001262877,0.0003238768,0.0008181742],"category_scores_gemma":[0.0001084725,0.0003371898,0.0002094501,0.0002604383,0.0004418702,0.0001801194,0.0008814941,0.0003516764,0.0002804374],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001769345,"about_ca_system_score_gemma":0.0001316782,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002564089,"about_ca_topic_score_gemma":0.00008645764,"domain_scores_codex":[0.9975521,0.000352565,0.0003962409,0.001194642,0.000167976,0.0003364907],"domain_scores_gemma":[0.9982863,0.0002607708,0.0002873081,0.0009443843,0.0001209354,0.0001003173],"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":[0.000135024,0.00007085639,0.00606309,0.0001423224,0.00001989441,0.00003447266,0.0002151388,0.3137114,0.6769056,0.00258665,0.00009426466,0.00002124678],"study_design_scores_gemma":[0.0007219718,0.00008260844,0.02442428,0.0003375726,0.0002101909,0.000002550916,0.0001413626,0.2320281,0.6511187,0.0899978,0.00005520272,0.0008796699],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9736567,0.00001656311,0.0241688,0.00006409593,0.00108381,0.0002014121,0.0003143488,0.0003510173,0.0001432854],"genre_scores_gemma":[0.9974342,0.0000481089,0.002128197,0.0000196279,0.00009111469,0.000001651916,0.0001044005,0.00002868803,0.0001440376],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08741115,"threshold_uncertainty_score":0.999908,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0658151253280975,"score_gpt":0.2219681175367882,"score_spread":0.1561529922086907,"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."}}