{"id":"W4385827196","doi":"10.1021/acs.jctc.3c00566","title":"QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery","year":2023,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; University of Calgary","funders":"Fundação Amazônia Paraense de Amparo à Pesquisa; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","keywords":"Computer science; Artificial neural network; Machine learning; Software; Artificial intelligence; Curse of dimensionality; Algorithm","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":[0.001617255,0.001038348,0.00103862,0.0008847733,0.0006825523,0.001439972,0.003235505,0.001589369,0.04928865],"category_scores_gemma":[0.004162459,0.0009563345,0.001717108,0.0009135325,0.0006961713,0.002244685,0.001791014,0.002533911,0.01616511],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009890081,"about_ca_system_score_gemma":0.001753035,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001615827,"about_ca_topic_score_gemma":0.001664577,"domain_scores_codex":[0.9991837,0.0001394317,0.00007229806,0.0001399436,0.0004059807,0.00005865701],"domain_scores_gemma":[0.9986455,0.0007732845,0.0001020564,0.0001932801,0.0002282508,0.0000577043],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0007213564,0.0003167967,0.002240961,0.003151218,0.0003908334,0.0004098122,0.0004197515,0.06170101,0.02719736,0.1646337,0.3416797,0.3971376],"study_design_scores_gemma":[0.0004133852,0.0001212939,0.0008061809,0.0001902928,0.00008505682,0.0002118168,0.00002919312,0.3596199,0.02916144,0.08120118,0.5280383,0.0001219515],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.003534476,0.000768151,0.7746951,0.0007275445,0.0002400792,0.0002842085,0.009406666,0.1919168,0.01842693],"genre_scores_gemma":[0.05865709,0.001436087,0.8606833,0.001318088,0.0001638446,0.001875982,0.01863729,0.0354687,0.02175964],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.04928865,"threshold_uncertainty_score":0.164887,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0179183896593932,"score_gpt":0.2826650020623205,"score_spread":0.2647466124029273,"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."}}