v5 (uqv6): re-export all 38 SavedModels -- fix NaN virial_sigma (model payload only)
Browse files- CHANGELOG.md +38 -0
- models/GRACE-1L-OMAT-large-base-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-large-base-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-large-ft-AM-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-large-ft-AM-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-large-ft-E-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-large-ft-E-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-base-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-base-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-ft-AM-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-ft-AM-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-ft-E-fp64-model.tar.gz +2 -2
- models/GRACE-1L-OMAT-medium-ft-E-model.tar.gz +2 -2
- models/GRACE-1L-SMAX-OMAT-large-fp64-model.tar.gz +2 -2
- models/GRACE-1L-SMAX-OMAT-large-model.tar.gz +2 -2
- models/GRACE-1L-SMAX-large-fp64-model.tar.gz +2 -2
- models/GRACE-1L-SMAX-large-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-base-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-base-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-ft-AM-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-ft-AM-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-ft-E-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-large-ft-E-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-base-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-base-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-ft-AM-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-ft-AM-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-ft-E-fp64-model.tar.gz +2 -2
- models/GRACE-2L-OMAT-medium-ft-E-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-OMAT-large-fp64-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-OMAT-large-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-OMAT-medium-fp64-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-OMAT-medium-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-large-fp64-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-large-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-medium-fp64-model.tar.gz +2 -2
- models/GRACE-2L-SMAX-medium-model.tar.gz +2 -2
- models/GRACE-3L-OMAT-large-ft-AM-model.tar.gz +2 -2
- models/GRACE-3L-OMAT-large-model.tar.gz +2 -2
CHANGELOG.md
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@@ -13,6 +13,44 @@ Newest release on top.
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---
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## v3 — uq-v6 — model tag RE-ISSUED 2026-07-06 (add `compute_dense` to 2L)
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- **Deliberate, one-time reset of the immutable `model-v3-uq-v6` tag** (protocol §4 tags are
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---
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## v5 — uq-v6 — *2026-09-01* (fix NaN `virial_sigma`; model payload only)
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- **Model payload only.** Checkpoints and `kokkos.npz` are **unchanged** and keep their existing
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tags — `checkpoint-v3-uq-v6` / `kk-v3-uq-v6` for the 18, `checkpoint-v4-uq-v6` / `kk-v4-uq-v6`
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for the two 3L. Only `model-v5-uq-v6` is new. Nothing is re-issued: `model-v3-uq-v6` and
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`model-v4-uq-v6` stay exactly as they are and keep resolving to their old bytes.
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- **What changed:** all **38** uqv6 SavedModels (18 base × {fp32, `-fp64`} + 2 × 3L fp32)
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re-exported to pick up the `virial_sigma` NaN fix. Under XLA, `tf.norm`'s gradient at an
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all-zero basis is 0/0. A padded batch always contains such an atom (the fake atom's bonds are
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all beyond the cutoff, so the envelope zeros its basis), and the UQ objective masks padded
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atoms *multiplicatively*, so `0 * NaN` kept the NaN and smeared it over every padded bond.
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`virial_sigma`, which contracts over all bonds, therefore came back all-NaN in full-UQ mode.
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Fixed by folding a `1e-30` floor under the sqrt (`RandomProjectedBasisFeatures._safe_norm`).
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- **Who was affected:** ASE / `TPCalculator` in full-UQ mode only. `gamma`, `atomic_sigma`,
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`total_sigma`, `dsigma_dr` and every physical output were already correct. **LAMMPS was not
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affected** — it never fetches `virial_sigma`; its HAL bias virial is composed client-side from
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the kappa-rescaled uncertainty forces (`pair_modify bias_virial yes`).
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uqv3/uqv4 artifacts are not affected either (no normalize/density channels → the norm is
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never reached).
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- **Physical outputs are bit-identical to v3/v4** — E, F and stress agree to `0.000e+00` on all
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38 variants, as do `gamma`, `atomic_sigma` and `gmm_cluster`. The only other difference is a
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~1e-3 shift in the density channel of an *exactly zero* basis (padding, or a genuinely isolated
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atom), whose feature is meaningless anyway.
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- Signature sets are unchanged: `compute_dense` and the 2L parallel-split signatures are all
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preserved. Re-export reused the existing uqv6 GMM artifacts (no retrain, no GMM rebuild);
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fp64 dirs used `GRACE_UQ_LENIENT_LOAD=1` as in v3.
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- **Tag families unified:** the two 3L models move from `model-v4-uq-v6` to the same
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`model-v5-uq-v6` as the other 18. Their checkpoint/kokkos tags stay at v4, so a 3L entry now
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reads model=v5, checkpoint=v4, kk=v4. Intentional.
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- **New in the client (0.6.1):** a provenance sidecar `.grace_origin.json` is written into every
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downloaded model/checkpoint directory recording the exact origin URL, and
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`grace_models update <model>` re-downloads a stale one. A cached model whose origin URL differs
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from the installed package — or which has no sidecar at all — now warns at load. Suppress with
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`GRACE_NO_UPDATE_CHECK=1`. **Existing caches will not self-update**: the cache is keyed by model
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name, so users must run `grace_models update` (or delete the cache dir) to get v5.
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---
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## v3 — uq-v6 — model tag RE-ISSUED 2026-07-06 (add `compute_dense` to 2L)
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- **Deliberate, one-time reset of the immutable `model-v3-uq-v6` tag** (protocol §4 tags are
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models/GRACE-1L-OMAT-large-base-fp64-model.tar.gz
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