{"id":"W6940094314","doi":"10.6084/m9.figshare.c.6575345","title":"ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction","year":2024,"lang":"en","type":"other","venue":"Figshare","topic":"Mycorrhizal Fungi and Plant Interactions","field":"Agricultural and Biological Sciences","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University; University of Manitoba","funders":"","keywords":"Interpretability; Molecular graph; Representation (politics); Embedding; Graph; Convolutional neural network; Property (philosophy); ENCODE; Artificial neural network","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":[0.0005079221,0.0009679128,0.0006964098,0.0006353474,0.0003193725,0.0005883984,0.002294473,0.001162595,0.002194158],"category_scores_gemma":[0.001539454,0.000361733,0.0008291794,0.0006244536,0.0004298282,0.001185924,0.0007762094,0.001553365,0.0005132254],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009534009,"about_ca_system_score_gemma":0.0009618753,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009673144,"about_ca_topic_score_gemma":0.008165763,"domain_scores_codex":[0.9997696,0.00003898715,0.0000145349,0.00007563025,0.0000704651,0.00003084225],"domain_scores_gemma":[0.999599,0.0001371514,0.00004941196,0.00006012904,0.0001236972,0.00003058593],"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":[0.0001654372,0.0001709431,0.001279004,0.0001224903,0.0001225811,0.00014067,0.00004345362,0.7256752,0.01162333,0.005710565,0.004465822,0.2504805],"study_design_scores_gemma":[0.000002200894,0.00000868858,0.00003816553,0.000001238533,0.000004228657,0.000004447437,8.583756e-7,0.9982016,0.0008621187,0.0007411218,0.0001336047,0.00000159253],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.07947427,0.0009091389,0.9093103,0.000654471,0.0002224011,0.0001115209,0.0004059969,0.006493965,0.002417963],"genre_scores_gemma":[0.7620133,0.0005057913,0.2284859,0.0004679846,0.0001088634,0.0002067116,0.001269815,0.0001973615,0.006744376],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.009673144,"threshold_uncertainty_score":0.0192337,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02827760704271243,"score_gpt":0.2370848535390036,"score_spread":0.2088072464962912,"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."}}