Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface
Bibliographic record
Abstract
We demonstrate that it is possible to obtain good potentials using high-dimensional model representations (HDMRs) fitted with neural networks (NNs) from data in 12 dimensions and 15 dimensions. The HDMR represents the potential as a sum of lower-dimensional functions and our NN-based approach makes it possible to obtain all of these functions from one set of fitting points. To reduce the number of terms in the HDMR, we use optimized redundant coordinates. By using exponential neurons, one obtains a potential in sum-of-products form, which greatly facilitates quantum dynamics calculations. A 12-dimensional (reference) potential surface for vinyl bromide is first refitted to show that it can be represented as a sum of two-dimensional functions. To fit 3d functions of the original coordinates, to improve the potential, a huge amount of data would be required. Redundant coordinates avoid this problem. They enable us to bypass the combinatorial explosion of the number of terms which plagues all HDMR and multimode-type methods. We also fit to a set of approximately 70,000 ab initio points for vinyl bromide in 15 dimensions [M. Malshe et al., J. Chem. Phys. 127, 134105 (2007)] and show that it is possible to obtain a surface in sum-of-products form of quality similar to the quality of the full-dimensional fit. Although we obtain a full-dimensional surface, we limit the cost of the fitting by building it from fits of six-dimensional functions, each of which requires only a small NN.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".