Properties of Atoms in Molecules: Group Additivity
Why this work is in the frame
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Bibliographic record
Abstract
Every property of a molecule is given by the sum of the contributions from each of its constituent atoms or groups, the groups being defined as proper open systems. The observation of “experimental group additivty” requires that in addition to the properties of the groups being additive, the group and its properties be transferable from one molecule to another, different molecule. It is shown that such transferability of a group and its properties is in general, only apparent, being the result of compensatory transferability wherein the changes in the properties of one group are compensated for by equal but opposite changes in the properties of the adjoining group. These compensating changes are in some cases vanishingly small, but even when the energy changes are in excess of 20 kcal/mol, the experimental heat of formation is still predicted to be additive to within 0.1 kcal/mol. The operation of compensatory transferability is illustrated for the linear homologous series of hydrocarbons and polysilanes and for the formation of pyridine from fragments of benzene and pyrazine. The properties considered are the energy and the delocalization of the electrons, the former determined by the one-electron density matrix and the latter by the pair density. It is shown that the transferability of the degree of localization of the electrons to a given group, a property of the pair density, is a result of the conservation of the delocalization of its electrons over the remaining groups in the molecule. The results presented here emphasize the important observation that all the properties of a proper open system a functional group whether determined by the first-order density matrix, the pair density, or field-induced charge and current densities, are all functionally related to its form in real space, that is, to its distribution of charge.
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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