Well-tempered metadynamics applied to field-theoretic simulations of diblock copolymer melts
Bibliographic record
Abstract
Well-tempered metadynamics (WTMD) is applied to field-theoretic simulations (FTS) to locate the order–disorder transition (ODT) in incompressible melts of diblock copolymer with an invariant polymerization index of N̄=104. The polymers are modeled as discrete Gaussian chains with N = 90 monomers, and the incompressibility is treated by a partial saddle-point approximation. Our implementation of WTMD proves effective at locating the ODT of the lamellar and cylindrical regions, but it has difficulty with that of the spherical and gyroid regions. In the latter two cases, our choice of order parameter cannot sufficiently distinguish the ordered and disordered states because of the similarity in microstructures. The gyroid phase has the added complication that it competes with a number of other morphologies, and thus, it might be beneficial to extend the WTMD to multiple order parameters. Nevertheless, when the method works, the ODT can be located with impressive accuracy (e.g., ΔχN ∼ 0.01).
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 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) | 0.001 | 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".