docs: attempt log for trajectory generation fix.

Made-with: Cursor
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demian3b
2026-04-17 13:39:56 +09:00
parent d894949ef9
commit 4d858c07fb

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@@ -106,3 +106,4 @@ This repository is intentionally pinned to CUDA 12.6 PyTorch wheels and matching
- 2026-04-17: GPU via project `.venv`: A/B on residual-geodesic (`gcn` hidden=512 layers=8, epochs=280, batch=24, lr=7e-4, weighted displacement, seed=1, eval-runs=100). Run A with `--ema-decay 0.999` reached `mean_rmsd_100=2.554015` (late epochs showed `train_mse=1000` fallback). Run B without EMA reached `mean_rmsd_100=2.350750`; `reports/latest_eval.json` and `artifacts/latest_eval_best_model.pt` left from Run B. On this pair, EMA best-train checkpoint hurt final RMSD vs online weights; no claim vs historical branch best `2.388103` (different wall-clock / step budget semantics).
- 2026-04-17: Fast-forward merged `attempt/post-main-doc-sync` into `main`; committed `BEST_PRACTICE.json` + `artifacts/best_model.pt` sync to anchor `mean_rmsd_100=2.350750` (command matches no-EMA residual-geodesic run).
- 2026-04-17: Branch `attempt/graph-readout-geodesic` (off updated `main`): identical budget vs anchor but `--graph-readout attention` reached `mean_rmsd_100=2.716856` with early `train_mse=1000` wall; worse than anchor `2.350750`; branch not for merging to `main`.
- 2026-04-17: Fixed `scripts/update_best_artifacts.py` to build `RFMModel` with the same flags as training (notably `gcn_residual`); best-practice trajectories had looked static because the forward pass did not match the checkpoint. Checkpoints now store RFM metadata; old runs infer from `BEST_PRACTICE.json` command when keys are absent.