{"id":"W4361981809","doi":"10.1039/d2dd00150k","title":"A neural network potential with rigorous treatment of long-range dispersion","year":2023,"lang":"en","type":"article","venue":"Digital Discovery","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; Memorial University of Newfoundland; Carleton University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Artificial neural network; Range (aeronautics); Dispersion (optics); Computer science; Artificial intelligence; Physics; Materials science; Optics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000916563,0.0004907369,0.000603785,0.0004864344,0.0005628907,0.0007078396,0.002028415,0.00173108,0.005687938],"category_scores_gemma":[0.003319274,0.0003354302,0.0004160584,0.000653548,0.0007279488,0.001731419,0.001921821,0.001825107,0.001170934],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006152921,"about_ca_system_score_gemma":0.001066911,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002592609,"about_ca_topic_score_gemma":0.003878831,"domain_scores_codex":[0.999752,0.0001011886,0.00001103386,0.00002081079,0.00009082994,0.00002414785],"domain_scores_gemma":[0.9995406,0.0002134597,0.0000318126,0.00007813271,0.00009192115,0.00004412979],"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":[0.0001060831,0.00008391839,0.0003561302,0.000267025,0.00004296105,0.0002185619,0.00008750792,0.4711066,0.004722693,0.452596,0.01109893,0.05931361],"study_design_scores_gemma":[0.00001255109,0.00001023415,0.00005151224,0.00001396632,0.000002603871,0.00001777249,0.000007006637,0.9636072,0.0003309423,0.0346105,0.00132853,0.000007211383],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.02856219,0.001259733,0.9483696,0.001462072,0.000439671,0.0001213586,0.0003867836,0.0005183633,0.01888026],"genre_scores_gemma":[0.549381,0.0009683637,0.414344,0.0007660234,0.0002589886,0.0007302361,0.0007949409,0.0009232828,0.03183309],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005687938,"threshold_uncertainty_score":0.01902807,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009261181425974974,"score_gpt":0.232265389133576,"score_spread":0.223004207707601,"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."}}