{"id":"W4408938621","doi":"10.1021/acs.cgd.5c00347","title":"Cocrystal Formation Prediction: Hybrid GIN-Mordred Model Outperforms DFT-Based Methods","year":2025,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Cocrystal; Chemistry; Biological system; Computer science; Computational chemistry; Materials science; Molecule; Hydrogen bond; Organic chemistry; Biology","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":[0.0004627637,0.0005910373,0.0008339408,0.0006293242,0.0001948274,0.0005331984,0.001228878,0.0007825851,0.001487791],"category_scores_gemma":[0.001217453,0.000165417,0.0006387925,0.0003819899,0.0002506695,0.0008715355,0.0004722078,0.0006515349,0.0003449707],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008720073,"about_ca_system_score_gemma":0.0008973373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01211889,"about_ca_topic_score_gemma":0.01152591,"domain_scores_codex":[0.9998234,0.00003867199,0.00001027045,0.00005561565,0.00004620814,0.00002589868],"domain_scores_gemma":[0.9995908,0.0001892921,0.00004453136,0.00004108055,0.0001025906,0.00003169343],"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":[0.0001888851,0.0001224516,0.004084288,0.0001719051,0.0001194022,0.000163951,0.00002229924,0.939514,0.003691819,0.003154751,0.003289786,0.04547647],"study_design_scores_gemma":[0.000003405019,0.00001012497,0.00008307121,0.000002002372,0.000004550379,0.000007050293,0.000002419531,0.9988236,0.0005287178,0.000344314,0.0001888184,0.000001940766],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5888884,0.006046493,0.378757,0.001686408,0.0003344233,0.0001369841,0.002930595,0.006806006,0.01441369],"genre_scores_gemma":[0.9468372,0.0005002765,0.04742089,0.0002666888,0.00003506556,0.00005666799,0.002176189,0.0001496467,0.002557288],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01211889,"threshold_uncertainty_score":0.02409667,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02301034195394116,"score_gpt":0.2921226948315339,"score_spread":0.2691123528775928,"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."}}