Predicting p<i>K</i><sub>a</sub> of Amines for CO<sub>2</sub> Capture: Computer versus Pencil-and-Paper
Bibliographic record
Abstract
For p K a prediction of aliphatic amines (amines relevant to industrial CO 2 capture), the performance of quantum-chemistry continuum-solvation methods is contrasted with the 1981 pencil-and-paper group-additivity method of Perrin, Dempsey, and Serjeant (PDS). We have optimized a quantum-chemistry continuum-plus-correction strategy, as well as updated the parameter values in the PDS method. The PDS method outperformed the continuum-based method: root-mean-square errors for a sample of 32 amines are 0.28 for the continuum-based method, 0.33 for the original PDS method, and 0.18 for the updated PDS method. Considering also that there is ambiguity in choice of cavity radii and molecular conformer for continuum-based methods, we recommend the pencil-and-paper PDS method over such methods.
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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 | 0.001 | 0.001 |
| 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 | 0.001 | 0.001 |
| 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".