{"id":"W4407159120","doi":"10.1021/acs.jctc.4c01234","title":"Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Basic Energy Sciences; Engineering and Physical Sciences Research Council; Max-Planck-Gesellschaft","keywords":"Scheme (mathematics); Statistical physics; Tight binding; Function (biology); Computer science; Algorithm; Physics; Applied mathematics; Mathematics; Mathematical analysis; Quantum mechanics; Biology; Electronic structure","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":[0.0005271577,0.0006293467,0.000682064,0.0004327251,0.0006574328,0.0008275219,0.00259063,0.001374429,0.008453473],"category_scores_gemma":[0.001144763,0.0003578485,0.0004084864,0.0005298526,0.0005057877,0.001028974,0.001214256,0.001251622,0.002676822],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009886449,"about_ca_system_score_gemma":0.001182515,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004591143,"about_ca_topic_score_gemma":0.007423041,"domain_scores_codex":[0.9998079,0.00004769618,0.000006789426,0.0000264602,0.0000804931,0.00003071855],"domain_scores_gemma":[0.9998391,0.00003887609,0.00001305358,0.00005588214,0.00003211576,0.00002092046],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001615713,0.0001627603,0.0005665213,0.0002591322,0.00005094341,0.0002077474,0.0002638762,0.6200308,0.03314405,0.1897771,0.02285904,0.1325165],"study_design_scores_gemma":[0.00001210299,0.00001400163,0.00007703999,0.00000830204,0.000001982193,0.00002044009,0.0000170661,0.9753305,0.001962903,0.01609352,0.006451208,0.0000110011],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.02834866,0.0002908605,0.9576144,0.0003123413,0.00009994116,0.0001142162,0.0006088386,0.002136999,0.01047385],"genre_scores_gemma":[0.2585206,0.0002663799,0.7253332,0.0003328866,0.00004014435,0.0006920506,0.001478368,0.002056077,0.01128026],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.008453473,"threshold_uncertainty_score":0.02827966,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0122198183541044,"score_gpt":0.28816336628193,"score_spread":0.2759435479278256,"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."}}