{"id":"W2889685535","doi":"10.1021/acs.jpclett.8b02805","title":"Alchemical Normal Modes Unify Chemical Space","year":2018,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":34,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung","keywords":"Coronene; Chemical space; Curse of dimensionality; Periodic table; Computational chemistry; Molecule; Physics; Computer science; Statistical physics; Chemistry; Chemical physics; Quantum mechanics; Drug discovery","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":[0.0003017529,0.0003345933,0.0002501414,0.0006543545,0.0003940295,0.0005637541,0.000680176,0.000585579,0.008236188],"category_scores_gemma":[0.0009090898,0.0001719146,0.0003794616,0.0004167117,0.0004309934,0.0008372567,0.0005547157,0.0006044135,0.001057872],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004387002,"about_ca_system_score_gemma":0.0004877634,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003482223,"about_ca_topic_score_gemma":0.005666076,"domain_scores_codex":[0.9998685,0.00003824742,0.000005192502,0.00002088902,0.00004278601,0.00002433],"domain_scores_gemma":[0.9997725,0.00007437802,0.00002553216,0.00007208125,0.00003426951,0.00002123018],"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":[0.0001215934,0.00007776992,0.002718001,0.0001218065,0.00002892661,0.0001207791,0.00008261513,0.7464212,0.007295712,0.1891882,0.004893548,0.04892981],"study_design_scores_gemma":[0.000007129084,0.00001092845,0.0003162963,0.000004257783,0.000001376748,0.00001577395,0.00001756162,0.9708394,0.0007139907,0.02688894,0.001179529,0.000004794592],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4945069,0.0006781349,0.3922479,0.0007048862,0.0002420127,0.0002070745,0.003430888,0.001559994,0.1064222],"genre_scores_gemma":[0.9175886,0.0001853583,0.07091563,0.0001235886,0.00004065674,0.0001510342,0.001204572,0.0002311924,0.00955923],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008236188,"threshold_uncertainty_score":0.02755284,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006364933217851517,"score_gpt":0.2428222028914162,"score_spread":0.2364572696735647,"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."}}