Enhancement of Protein β-Sheet Topology Prediction Using Maximum Weight Disjoint Path Cover
Bibliographic record
Abstract
Predicting β-sheet topology (β-topology) is one of the most critical intermediate steps towards protein structure and function prediction. The β-topology prediction problem is defined as the determination of the optimal arrangement of β-strand interactions within protein β-sheets. Significant efforts have been made to predict β-topologies. However, due to the inaccurate determination of interactions among β-strands and the huge topological space of proteins with a large number of β-strands, more efficient methods are required to improve both the accuracy and speed of β-topology prediction. In order to attain higher accuracy, the current paper introduces a bidirectional strand-strand interaction graph and considers all possible orientations (parallel and antiparallel) and orders of β-strand pairwise interactions. For the first time, the β-topology prediction is transformed into a maximum weight disjoint path cover solution by conserving all potential topologies. Moreover, to manage the computation time, a set of candidate β-sheets is generated and an optimization process is applied to select a subset of maximum score disjoint β-sheets as a predicted β-topology. The proposed method is comprehensively compared with state-of-the-art methods. The experimental results on the BetaSheet916 and BetaSheet1452 datasets reveal that the current study's approach enhances performance measurements as well as reduces the runtime.
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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 | 0.003 |
| Meta-epidemiology (narrow) | 0.002 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.001 |
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".