{"id":"W3189651386","doi":"10.1039/d2dd00008c","title":"NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces","year":2022,"lang":"en","type":"article","venue":"Digital Discovery","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":133,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Division of Chemistry; National Institute of General Medical Sciences; Office of Science; Vlaamse regering; Fonds Wetenschappelijk Onderzoek; China Scholarship Council; U.S. Department of Energy; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; National Institutes of Health; National Science Foundation","keywords":"Newtonian fluid; Computer science; Classical mechanics; Physics; Mechanics","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":[0.0006063074,0.001184379,0.0006792973,0.0006841815,0.0004469579,0.0007634072,0.002114345,0.001188877,0.006208752],"category_scores_gemma":[0.002947005,0.0005677338,0.0004889209,0.0007546347,0.0006067806,0.001666627,0.001170123,0.002037412,0.002194073],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008351909,"about_ca_system_score_gemma":0.001624158,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00957525,"about_ca_topic_score_gemma":0.01513207,"domain_scores_codex":[0.9997512,0.00005383308,0.000009866539,0.00005861045,0.0001008259,0.00002565624],"domain_scores_gemma":[0.9995366,0.0002149054,0.00004102668,0.00006812633,0.00009815179,0.00004113407],"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":[0.0003058424,0.0001895316,0.002030951,0.0003830558,0.0002414794,0.0001613958,0.00009951857,0.5902701,0.004261578,0.04419013,0.06943528,0.2884312],"study_design_scores_gemma":[0.00002443706,0.00002366331,0.00008966169,0.000011191,0.000008516914,0.00001525262,0.000004508927,0.9804074,0.001582278,0.01209087,0.005734371,0.000007812802],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02601757,0.001541012,0.9341194,0.001249317,0.0005087437,0.0001645381,0.004031975,0.02331722,0.00905032],"genre_scores_gemma":[0.3188742,0.001723777,0.6372014,0.0008270409,0.0002839758,0.0007845454,0.01322418,0.002131761,0.02494908],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00957525,"threshold_uncertainty_score":0.02077031,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006413216330427893,"score_gpt":0.2314966012764095,"score_spread":0.2250833849459816,"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."}}