{"id":"W6921102547","doi":"10.6084/m9.figshare.26571487.v1","title":"Additional file 1 of ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction","year":2024,"lang":"en","type":"article","venue":"Figshare","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University; University of Manitoba","funders":"","keywords":"Table (database); Atom (system on chip); Task (project management); Artificial neural network; Property (philosophy); Bond","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001984503,0.0001866879,0.0001997261,0.00006504777,0.0001990502,0.0002850279,0.0003467305,0.00009575515,0.9668919],"category_scores_gemma":[0.0008189924,0.0001388705,0.0001081539,0.0002556464,0.0000412647,0.0005007481,0.00002868986,0.0001315708,0.0004842097],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004259715,"about_ca_system_score_gemma":0.0002714249,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007977585,"about_ca_topic_score_gemma":0.000005416007,"domain_scores_codex":[0.9982689,0.0001006982,0.000325421,0.0004844887,0.0004454987,0.0003749966],"domain_scores_gemma":[0.998754,0.0006434004,0.0001141353,0.0002410337,0.0001467832,0.0001006487],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00002440333,0.00002231581,5.001554e-7,0.0004385413,0.0000034457,0.000008587521,0.00003904092,0.0137489,0.04048546,0.00001458719,0.9441521,0.001062096],"study_design_scores_gemma":[0.0001436161,0.0002637642,0.0003072197,0.003132357,0.00001386038,0.00001408843,0.00001093728,0.3009316,0.03135991,0.0001160344,0.6634676,0.0002390217],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"dataset","genre_gemma":"dataset","genre_scores_codex":[0.001463912,0.0000377789,0.0003923735,0.00008402407,0.0002527678,0.0004414092,0.9963967,0.0002827074,0.0006483917],"genre_scores_gemma":[0.01923614,1.13923e-7,0.0241611,0.000175957,0.0004720829,0.002027002,0.953548,0.00005327539,0.0003262944],"genre_candidate":"dataset","genre_consensus":"dataset","teacher_disagreement_score":0.9664078,"threshold_uncertainty_score":0.6223697,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02235216757161389,"score_gpt":0.2605149635948556,"score_spread":0.2381627960232417,"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."}}