{"id":"W4400273375","doi":"10.1021/acs.jctc.4c00418","title":"Machine Learning Classification of Local Environments in Molecular Crystals","year":2024,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Division of Chemistry; Natural Sciences and Engineering Research Council of Canada; Division of Materials Research; Deutsche Forschungsgemeinschaft; National Science Foundation","keywords":"Computer science; Artificial intelligence; Data science; Machine learning; Human–computer interaction","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004282768,0.000285133,0.0004491994,0.0007393563,0.0003020246,0.000648887,0.0005603306,0.0004900754,0.0003603409],"category_scores_gemma":[0.001425968,0.0001832145,0.0002892014,0.0005400087,0.0007618617,0.001062722,0.0005249697,0.0005883612,0.0001029854],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005148071,"about_ca_system_score_gemma":0.0003236617,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001907375,"about_ca_topic_score_gemma":0.002979574,"domain_scores_codex":[0.9998533,0.00004330679,0.000007625725,0.00004493442,0.00002992918,0.00002092483],"domain_scores_gemma":[0.9994003,0.0002532267,0.0001328584,0.0000900219,0.00007559171,0.00004806418],"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":[0.00020445,0.0001421327,0.01626416,0.00007879484,0.00004671954,0.0001270776,0.0000867404,0.8814555,0.0209479,0.009120815,0.001049704,0.07047608],"study_design_scores_gemma":[0.000003169151,0.00001224803,0.0006915258,0.000001849299,0.000001465789,0.000009117634,0.00001506385,0.9936799,0.002562218,0.002912283,0.0001077619,0.000003407118],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8413352,0.0003175238,0.1563074,0.0002019945,0.00001379285,0.00002818404,0.0002437076,0.0006932798,0.0008589617],"genre_scores_gemma":[0.9721065,0.0001067487,0.02706993,0.00002054073,0.000007305545,0.00001891879,0.0003208576,0.00003105243,0.0003180612],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001907375,"threshold_uncertainty_score":0.003792465,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00840203130409472,"score_gpt":0.2651532622289681,"score_spread":0.2567512309248733,"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."}}