{"id":"W2071267590","doi":"10.1002/qua.24795","title":"Neural network‐based approaches for building high dimensional and quantum dynamics‐friendly potential energy surfaces","year":2014,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":220,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Bottleneck; Quantum; Computer science; Ab initio; Artificial neural network; Potential energy; Statistical physics; Function (biology); Multi-mode optical fiber; Reduction (mathematics); Biological system; Physics; Artificial intelligence; Quantum mechanics; Mathematics","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":[0.0007980224,0.0007752192,0.0009592514,0.000893871,0.0004194152,0.001186568,0.001465901,0.001063736,0.003084644],"category_scores_gemma":[0.0015818,0.0005336748,0.0007344115,0.001033203,0.0007236135,0.001329201,0.001230099,0.001670999,0.0008045968],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007870327,"about_ca_system_score_gemma":0.0005815172,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001086383,"about_ca_topic_score_gemma":0.001424291,"domain_scores_codex":[0.9997126,0.000111098,0.00001897583,0.00003441493,0.0001035011,0.00001942222],"domain_scores_gemma":[0.9996209,0.000228867,0.00002732905,0.0000469213,0.00006260814,0.00001344882],"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":[0.00001833387,0.00002274639,0.000175461,0.0002962124,0.00004489851,0.00004569899,0.00003872296,0.8180345,0.002967275,0.1269579,0.001033775,0.05036442],"study_design_scores_gemma":[0.000002546441,0.000007119191,0.00003666549,0.00001661743,0.000003598621,0.00001280307,0.00000632565,0.9647551,0.0004458363,0.03260024,0.002107296,0.000005978688],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.007379139,0.002714716,0.9798355,0.0002873013,0.00007347619,0.0000491985,0.0001030095,0.0002782589,0.009279385],"genre_scores_gemma":[0.2527468,0.006121062,0.7318174,0.0002319546,0.0001533761,0.0004639776,0.0005114053,0.0003526303,0.007601391],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003084644,"threshold_uncertainty_score":0.01031911,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01168171702476078,"score_gpt":0.2484356903704982,"score_spread":0.2367539733457374,"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."}}