{"id":"W3086356742","doi":"10.1063/5.0023492","title":"Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer","year":2020,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":38,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Japan Society for the Promotion of Science; Natural Sciences and Engineering Research Council of Canada","keywords":"Extrapolation; Potential energy surface; Ab initio; Statistical physics; Gaussian process; Curse of dimensionality; Gaussian; Protonation; Computational chemistry; Computer science; Probabilistic logic; Water dimer; Chemistry; Physics; Mathematics; Quantum mechanics; Machine learning; Artificial intelligence; Hydrogen bond; Molecule","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":[0.0005631515,0.0003990052,0.0006838542,0.0005956869,0.0004746368,0.0006451012,0.00112439,0.001175693,0.002090784],"category_scores_gemma":[0.0009160645,0.0002665371,0.0007103738,0.0007455624,0.0007487797,0.0009666097,0.0004971182,0.0006153384,0.000212739],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008107357,"about_ca_system_score_gemma":0.0008469521,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005885134,"about_ca_topic_score_gemma":0.002840311,"domain_scores_codex":[0.9998285,0.00005835674,0.000006361489,0.00002809233,0.00004615962,0.00003266145],"domain_scores_gemma":[0.9997191,0.0001508484,0.0000238562,0.00003320299,0.00005036571,0.00002258226],"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":[0.00001902704,0.00001078206,0.0004332293,0.00001444949,0.000008036931,0.00005465603,0.00002228458,0.9899678,0.0008818349,0.007542569,0.0001476838,0.0008977337],"study_design_scores_gemma":[0.000003326577,0.000004482482,0.00008659172,0.000001151555,0.000001524548,0.000005158232,0.000004920626,0.9979049,0.0001362912,0.001791561,0.00005761528,0.000002481941],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6332486,0.0004509658,0.3561007,0.0007761661,0.00003943233,0.00005320732,0.0005674563,0.0002988897,0.008464489],"genre_scores_gemma":[0.9796132,0.0002017879,0.01760048,0.00008237518,0.00001223672,0.0001062285,0.0003226746,0.00005119749,0.00200986],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005885134,"threshold_uncertainty_score":0.01170176,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01805041414219488,"score_gpt":0.2620075308181551,"score_spread":0.2439571166759603,"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."}}