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 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".