{"id":"W2585463891","doi":"10.1039/c6cp07181c","title":"Solubility curves and nucleation rates from molecular dynamics for polymorph prediction – moving beyond lattice energy minimization","year":2017,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"Process Research Ortech (Canada)","funders":"AbbVie; Purdue University; National Science Foundation","keywords":"Nucleation; Molecular dynamics; Lattice energy; Solubility; Energy minimization; Lattice (music); Thermodynamics; Materials science; Statistical physics; Chemical physics; Chemistry; Computational chemistry; Physical chemistry; Crystallography; Physics; Crystal structure","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":[0.0007374209,0.0006871714,0.0005171251,0.000797838,0.0003736188,0.0007616517,0.0005788821,0.0006625013,0.0009754058],"category_scores_gemma":[0.003889391,0.0004912438,0.0005245293,0.0005501783,0.0007113243,0.001670715,0.0005366793,0.001410154,0.0002710939],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008976315,"about_ca_system_score_gemma":0.0006254495,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003641067,"about_ca_topic_score_gemma":0.002112506,"domain_scores_codex":[0.9997919,0.00006274701,0.00001427609,0.00003759276,0.00008268913,0.00001079944],"domain_scores_gemma":[0.9989671,0.000575525,0.0001300674,0.0001645647,0.0001179139,0.00004498524],"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":[0.0001176027,0.00008174227,0.004371264,0.0001630762,0.00005584598,0.00009848272,0.0001467466,0.8711385,0.03828166,0.05734634,0.0009120245,0.02728667],"study_design_scores_gemma":[0.000003093194,0.000007315674,0.0001539709,0.000005532228,0.000002101041,0.000005482809,0.000004186516,0.9895877,0.004662033,0.005220397,0.0003418822,0.000006424962],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2355267,0.001686402,0.7526195,0.001322812,0.0001340583,0.00008740951,0.000564797,0.001382696,0.006675626],"genre_scores_gemma":[0.7827654,0.001682129,0.2130609,0.0001080258,0.00006840858,0.0001460282,0.0006039697,0.0005490552,0.001016081],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003641067,"threshold_uncertainty_score":0.007239759,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01280469213079335,"score_gpt":0.2583536384270222,"score_spread":0.2455489462962289,"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."}}