Double bond indices and their application: QSAR of polycyclic aromatic hydrocarbons
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
Topological Indices (TIs) are quantitative measures derived from molecular geometry and are utilized to predict physicochemical properties. Although more than 3000 TIs have been documented in the published literature, only a limited number of TIs have been effectively employed owing to certain limitations. A significant drawback is the higher degeneracy resulting from the lower discriminative power. TIs utilize simple graphs in which atoms and bonds are conceptualized as the vertices and edges of mathematical graphs. As multiple edges are not supported in these graphs, double and triple bonds are considered single. Consequently, the molecular structure undergoes alterations during the conversion process, which ultimately affects the discriminative power. In this investigation, indices for double-bond incorporation were formulated to preserve structural integrity. This study addresses, demonstrates, and verifies a set of double-bonded indices. The indices demonstrated promising results, exhibiting enhanced discriminative power when validated for polycyclic aromatic hydrocarbons using regression analysis. These indices and their potential applications will significantly contribute to QSAR/QSPR studies.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it