{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009110207,0.0002078052,0.0003107584,0.00001737025,0.000147812,0.00009279979,0.001275695,0.00005790687,0.0005445066],"category_scores_gemma":[0.0003078828,0.0001312646,0.0001332713,0.0001653537,0.001131321,0.000237882,0.0002270651,0.0004478236,0.0001490689],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007101012,"about_ca_system_score_gemma":0.000057622,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001137938,"about_ca_topic_score_gemma":9.996706e-8,"domain_scores_codex":[0.9981912,0.0001254992,0.0003686743,0.0001953716,0.0006971699,0.0004221085],"domain_scores_gemma":[0.9986122,0.0002786733,0.0004093647,0.0003736067,0.0001540856,0.0001720906],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001374609,0.00005898793,0.00002322796,0.00002275541,0.000007976802,0.000008381738,0.0003886811,0.0006328918,0.9967879,0.00004179085,0.001859314,0.00003064905],"study_design_scores_gemma":[0.0002557164,0.00004744547,0.00004193478,0.00003793028,0.00003767678,0.0001933412,0.00005074682,0.003075296,0.9955174,0.0001918093,0.0003877433,0.0001629438],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9930584,0.0000103641,0.001541424,0.004210236,0.000141126,0.00003980073,0.000003977189,0.00003344136,0.0009612287],"genre_scores_gemma":[0.9946001,0.000001114394,0.001874105,0.0005250951,0.002933595,0.000001048407,8.133914e-7,0.00001853826,0.00004565996],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003685141,"threshold_uncertainty_score":0.5961966,"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."}}