{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001358084,0.001311743,0.0007670094,0.001784212,0.000803881,0.001019542,0.001792723,0.0009727728,0.03941891],"category_scores_gemma":[0.009833885,0.0004417708,0.0009162914,0.001987972,0.0005502053,0.002575117,0.00183439,0.002509434,0.004519344],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009655024,"about_ca_system_score_gemma":0.0006443488,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001199907,"about_ca_topic_score_gemma":0.0008854585,"domain_scores_codex":[0.9984784,0.0002530274,0.00007170634,0.0002068076,0.0008234374,0.0001666974],"domain_scores_gemma":[0.9969489,0.001354621,0.0001254985,0.0009660243,0.0005178239,0.00008720946],"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":[0.001247465,0.0006962096,0.008259004,0.003257271,0.0004959061,0.0008313709,0.0009528061,0.302796,0.08658732,0.2319417,0.106733,0.256202],"study_design_scores_gemma":[0.0001991341,0.000219435,0.008475834,0.0003165721,0.00009619906,0.000347152,0.0001841737,0.6066511,0.1423459,0.199622,0.04139166,0.0001508051],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.3810576,0.002419727,0.3689291,0.002858439,0.001487152,0.0004860796,0.03322314,0.03082549,0.1787133],"genre_scores_gemma":[0.9050576,0.000777806,0.05819185,0.000700948,0.000109134,0.0005942459,0.01817316,0.009354209,0.007040999],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03941891,"threshold_uncertainty_score":0.1318694,"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."}}