Role of achiral interactions on discrimination in racemates
Bibliographic record
Abstract
This article explores the competing effects of chiral and achiral interactions on discrimination in racemic fluids. For any racemate, the like–like (LL) and like–unlike (LU) interaction potentials can be divided into achiral (identical) and chiral (distinct) components. Clearly, if achiral interactions are dominant, then little discrimination is expected in the racemate. However, achiral interactions have the potential to increase discrimination by enhancing the probability of close contact, where the chiral component of the potential is largest. Intermolecular structure in a series of racemates is obtained from the molecule-based hypernetted-chain theory. This theory has previously been applied to hard chiral molecules [I. Paci and N. M. Cann, J. Chem. Phys. 115, 8489 (2001)]. In order to satisfactorily capture the molecular complexity of the enantiomers considered here, a modified closure relation has been derived and implemented. This modification incorporates the exact interaction potential, rather than an expansion, and will lead to a more accurate description of the intermolecular structure in any fluid. Intermolecular structure in a few racemates has also been examined with molecular dynamics simulations. We have found that elongated chiral molecules discriminate most readily with differences of up to 30% between the LL and LU distributions. We also find that a systematic increase in the achiral interactions is usually, but not always, accompanied by a corresponding systematic reduction in discrimination.
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How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".