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Report MFE representatives for ensemble predictions - #320

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Alexander-Mitrofanov wants to merge 1 commit into
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fix/319-mfe-ensemble-output
Open

Alexander-Mitrofanov wants to merge 1 commit into
masterfrom
fix/319-mfe-ensemble-output

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@Alexander-Mitrofanov

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Summary

  • trace a representative minimum-free-energy interaction inside every finally selected model-P site while retaining the site ensemble energy as Eens for ranking and filtering
  • expose Eens in CSV and text output, make model-P CSV output include and sort by it by default, and keep MFE structures and energy contributions in E
  • update the browser controls, result sorting/deltas, parameter import, documentation, and regression coverage, including seeded and singleton explicit-seed cases

Validation

  • release build: make tests -j2 — 11/11 passed
  • debug build: make tests -j2 — 11/11 passed
  • npm --prefix gui test — 32/32 passed
  • python -m py_compile scripts/wasm/test-browser.py
  • manual model-P CLI checks for unseeded, seeded, explicit-seed, singleton-seed, normal text, default CSV, and all-column CSV output

Compatibility

For model P, E and its component columns now describe the reported representative MFE structure. Eens retains the ensemble energy previously stored in E and remains the objective for output energy filters and ranking. Default model-P CSV gains the Eens column and is sorted by it.

Fixes #319

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mfe structure for ensemble-based prediction

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