docs+tests(bias): pin set/change-by-statistic semantics for bridged models

doc/model/change-bias.md

@@ -9,6 +9,34 @@ There are several scenarios where one might want to adjust the output bias after
 such as zero-shot testing (similar to the procedure before the first step in fine-tuning)
 or manually setting the output bias.
 
+## The two statistic modes, precisely
+
+The model energy decomposes as `E = E_model + E_bias`, where `E_model` is
+whatever the model computes (a learned network, an analytical term such as
+ZBL bridging, or a `linear_ener` combination of models) and `E_bias` is the
+per-type output bias.
+
+- **`set` (`set-by-statistic`)** assigns `E_bias` directly: either the
+  user-given values (`-b`), or the per-type least-squares statistic of the
+  **raw data labels**. It is independent of `E_model` by definition — it
+  ignores a trained network, and it equally ignores an analytical
+  contribution such as the ZBL term of a bridged model. The result is
+  reproducible and idempotent for a given dataset, but it contains **no
+  compensation for `E_model`**: after `set`, the remaining error on the
+  calibration data is the configuration-dependent `E_model` itself, plus
+  any residual of the raw-label least-squares fit.
+- **`change` (`change-by-statistic`)** assigns `E_bias` from the residual:
+  the per-type statistic of the labels **minus the complete model
+  prediction** (including any analytical bridging term), added to the
+  existing bias. Use this mode for a self-consistent calibration of a
+  trained (or bridged) model.
+
+For a bridged model — or any model whose `E_model` is significantly nonzero
+on the calibration data — `set` leaves `E_model` uncompensated and can absorb
+its composition-correlated component into `E_bias`, so the forward pass may add
+that component again. Use `change` to fit the residual against the complete
+model prediction.
+
 The `dp change-bias` command supports the following methods for adjusting the bias:
 
 ::::{tab-set}

doc/model/dpa4.md

@@ -341,6 +341,17 @@ When ZBL bridging is enabled, set `training.training_data.min_pair_dist` to the
 same value as `bridging_r_inner` so frames with shorter atom pairs are excluded
 from training. See `examples/water/dpa4/input-zbl.json` for a complete example.
 
+> [!NOTE]
+> Output-bias statistics and bridging: the model energy is
+> `E = E_model + E_bias`, and the ZBL term belongs to `E_model`. The
+> `set-by-statistic` bias mode (initial statistics, finetune with a
+> random fitting, `dp change-bias --mode set`) fits `E_bias` to the raw
+> data labels and by definition ignores `E_model` — the analytical ZBL
+> contribution included. For a self-consistent calibration of a bridged
+> model use `change-by-statistic`, which subtracts the complete bridged
+> prediction. See [change-bias](change-bias.md) for the precise
+> definitions.
+
 ## Performance and precision
 
 ### Training-time settings

source/tests/common/dpmodel/test_zbl_bridging.py

@@ -629,3 +629,49 @@ def test_forwarded_from_children(self) -> None:
         assert bridged.atomic_model.get_compute_stats_distinguish_types() == any(
             c.get_compute_stats_distinguish_types() for c in children
         )
+
+
+def test_set_by_statistic_fits_raw_labels_by_definition():
+    """Semantic pin (issue #5927): ``set-by-statistic`` is E_model-blind.
+
+    ``E = E_model + E_bias``; the set mode defines ``E_bias`` as the
+    per-type statistic of the raw labels, independent of ``E_model`` --
+    the composition-level fit ignores the learned child and equally
+    ignores the analytical ZBL child. Children compute no output
+    statistics of their own (the composition is the one owner). Use
+    ``change-by-statistic`` for a calibration that compensates
+    ``E_model``.
+    """
+    model = get_model(copy.deepcopy(ZBL_CONFIG))
+    rng = np.random.default_rng(5)
+    coord = rng.uniform(1.0, 2.5, size=(1, 4, 3))
+    box = (np.eye(3) * 8.0).reshape(1, 9)
+    samples, labels, counts_rows = [], [], []
+    for types in ([[0, 0, 1, 1]], [[0, 1, 1, 1]]):
+        counts = np.bincount(np.asarray(types[0]), minlength=2)
+        label = float(rng.normal())
+        samples.append(
+            {
+                "coord": coord,
+                "atype": np.array(types),
+                "box": box,
+                "energy": np.array([[label]]),
+                "find_energy": np.float32(1.0),
+                "natoms": np.array([[4, 4, *counts]]),
+            }
+        )
+        labels.append(label)
+        counts_rows.append(counts)
+    # Seed a nonzero bias: `set` must DISCARD it (an accidental additive
+    # implementation would shift the result by the seed). The dpmodel bias
+    # storage is separate from pt's, so the pin is mirrored here.
+    model.atomic_model.out_bias = np.ones_like(model.atomic_model.out_bias)
+    model.atomic_model.compute_or_load_out_stat(samples)
+    bias = np.asarray(model.atomic_model.out_bias).reshape(-1)[:2]
+    raw_fit = np.linalg.solve(np.array(counts_rows, dtype=np.float64), np.array(labels))
+    np.testing.assert_allclose(bias, raw_fit, atol=1.0e-8)
+    # Idempotence: repeating the call from the fitted state must land on
+    # the same raw-label fit again.
+    model.atomic_model.compute_or_load_out_stat(samples)
+    repeated_bias = np.asarray(model.atomic_model.out_bias).reshape(-1)[:2]
+    np.testing.assert_allclose(repeated_bias, raw_fit, atol=1.0e-8)

source/tests/pt/model/test_sezm_model.py

@@ -2201,6 +2201,64 @@ def test_change_out_bias_is_invariant_for_self_labels(self) -> None:
             )
         )
 
+    def test_set_by_statistic_fits_raw_labels_by_definition(self) -> None:
+        """Semantic pin (issue #5927): ``set-by-statistic`` is E_model-blind.
+
+        The model energy decomposes as ``E = E_model + E_bias``. The set
+        mode DEFINES ``E_bias`` as the per-type statistic of the raw data
+        labels (or a user-given value), independent of ``E_model`` -- it
+        ignores a trained network and it equally ignores the analytical
+        ZBL term of a bridged model. Do NOT "fix" this by subtracting the
+        analytical contribution: that would silently turn the mode into a
+        third, model-dependent behavior. For a calibration that
+        compensates ``E_model``, use ``change-by-statistic`` (which since
+        #5910 uses the complete bridged predictor).
+        """
+        params = self._build_model_params(bridging_method="ZBL")
+        params["descriptor"]["precision"] = "float64"
+        params["fitting_net"]["precision"] = "float64"
+        model = get_sezm_model(params).to(self.device)
+
+        rng = np.random.default_rng(5)
+        coord = torch.tensor(
+            rng.uniform(1.0, 2.5, size=(1, 4, 3)),
+            dtype=torch.float64,
+            device=self.device,
+        )
+        box = torch.eye(3, dtype=torch.float64, device=self.device).reshape(1, 9) * 8.0
+        samples, labels, counts_rows = [], [], []
+        for types in ([[0, 0, 1, 1]], [[0, 1, 1, 1]]):
+            counts = np.bincount(np.asarray(types[0]), minlength=2)
+            label = float(rng.normal())
+            samples.append(
+                {
+                    "coord": coord,
+                    "atype": torch.tensor(types, device=self.device),
+                    "box": box,
+                    "energy": torch.tensor(
+                        [[label]], dtype=torch.float64, device=self.device
+                    ),
+                    "find_energy": np.float32(1.0),
+                    "natoms": torch.tensor([[4, 4, *counts]], device=self.device),
+                }
+            )
+            labels.append(label)
+            counts_rows.append(counts)
+        # Seed a nonzero bias: `set` must DISCARD it (an accidental
+        # additive implementation would shift the result by the seed).
+        model.set_out_bias(torch.ones_like(model.get_out_bias()))
+        model.change_out_bias(samples, bias_adjust_mode="set-by-statistic")
+        bias = model.get_out_bias().detach().cpu().numpy().reshape(-1)[:2]
+        raw_fit = np.linalg.solve(
+            np.array(counts_rows, dtype=np.float64), np.array(labels)
+        )
+        np.testing.assert_allclose(bias, raw_fit, atol=1.0e-8)
+        # Idempotence: repeating the call from the fitted state must land
+        # on the same raw-label fit again.
+        model.change_out_bias(samples, bias_adjust_mode="set-by-statistic")
+        repeated_bias = model.get_out_bias().detach().cpu().numpy().reshape(-1)[:2]
+        np.testing.assert_allclose(repeated_bias, raw_fit, atol=1.0e-8)
+
     def test_zbl_respects_exclusions(self) -> None:
         """Excluded atoms and pairs contribute neither learned nor ZBL energy."""
         coord = torch.tensor(