An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps
Bibliographic record
Abstract
MOTIVATION: Sampling the conformational space of biological macromolecules generates large sets of data with considerable complexity. Data-mining techniques, such as clustering, can extract meaningful information. Among them, the self-organizing maps (SOMs) algorithm has shown great promise; in particular since its computation time rises only linearly with the size of the data set. Whereas SOMs are generally used with few neurons, we investigate here their behavior with large numbers of neurons. RESULTS: We present here a python library implementing the full SOM analysis workflow. Large SOMs can readily be applied on heavy data sets. Coupled with visualization tools they have very interesting properties. Descriptors for each conformation of a trajectory are calculated and mapped onto a 3D landscape, the U-matrix, reporting the distance between neighboring neurons. To delineate clusters, we developed the flooding algorithm, which hierarchically identifies local basins of the U-matrix from the global minimum to the maximum. AVAILABILITY AND IMPLEMENTATION: The python implementation of the SOM library is freely available on github: https://github.com/bougui505/SOM. CONTACT: michael.nilges@pasteur.fr or guillaume.bouvier@pasteur.fr SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
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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 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.002 |
| Bibliometrics | 0.004 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.002 | 0.002 |
| Open science | 0.003 | 0.002 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.022 | 0.010 |
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".