{"id":"W2277947503","doi":"10.1007/128_2011_193","title":"Electronic Stress as a Guiding Force for Chemical Bonding","year":2011,"lang":"en","type":"article","venue":"Topics in current chemistry","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Chemistry; Cauchy stress tensor; Tensor (intrinsic definition); Chemical bond; Density functional theory; Stress (linguistics); Computational chemistry; Electronic structure; Ambiguity; Chemical physics; Quantum mechanics; Organic chemistry; Pure mathematics; Physics; Mathematics; Computer science","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0005671267,0.0001740588,0.0002027437,0.00002769153,0.00007999941,0.00006387312,0.0006383886,0.00009255695,0.001104398],"category_scores_gemma":[0.0004701366,0.0001746778,0.00005622267,0.000113637,0.00008763237,0.0001251321,0.000177871,0.0001722208,0.00003595399],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001602312,"about_ca_system_score_gemma":0.0001049505,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002946166,"about_ca_topic_score_gemma":0.000002060371,"domain_scores_codex":[0.99834,0.00002344119,0.0003354794,0.0004628969,0.0002231223,0.0006151332],"domain_scores_gemma":[0.999354,0.00006232698,0.0001379113,0.0003214063,0.0000439041,0.00008043504],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002667404,0.00006286635,0.001506918,0.0002399066,0.000001368996,0.000001871526,0.0004195133,0.00001562629,0.9917055,0.005238096,0.00008438548,0.0006972459],"study_design_scores_gemma":[0.0002848893,0.00001381228,0.00007205098,0.0001125533,0.000006501056,0.00000906209,0.00004868411,0.0008050537,0.9874147,0.008643627,0.002370715,0.0002183873],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9931511,0.0001920605,0.001082138,0.00006375845,0.0005596371,0.0001744705,0.00001185741,0.0000925088,0.004672523],"genre_scores_gemma":[0.9949325,0.00001054194,0.003780399,0.00001965655,0.0003987789,0.00009086889,0.00001494027,0.00001931988,0.0007329911],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004290863,"threshold_uncertainty_score":0.9998087,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04313238152040749,"score_gpt":0.3147846915719754,"score_spread":0.2716523100515679,"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."}}