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fix(pt): Huber energy loss uses raw model energy #5168

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Merged
iProzd merged 5 commits into from
Jan 21, 2026
Merged

fix(pt): Huber energy loss uses raw model energy #5168

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eeca009
fix: Huber energy loss uses raw model energy instead of energy_pred t…
Jan 20, 2026
f085332
fix also pd
Jan 20, 2026
750cbb2
add ut
Jan 20, 2026
2f98a70
fix issue in ut
Jan 20, 2026
0fea766
fix array api issue in ut
Jan 20, 2026
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4 changes: 2 additions & 2 deletions deepmd/dpmodel/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -131,8 +131,8 @@ def call(
# E = - E(A) - E(B) + E(C) + E(D)
# A, B, C, D could be put far away from each other
atom_ener_coeff = label_dict["atom_ener_coeff"]
atom_ener_coeff = xp.reshape(atom_ener_coeff, xp.shape(atom_ener))
energy = xp.sum(atom_ener_coeff * atom_ener, 1)
atom_ener_coeff = xp.reshape(atom_ener_coeff, atom_ener.shape)
energy = xp.sum(atom_ener_coeff * atom_ener, axis=1)
if self.has_f or self.has_pf or self.relative_f or self.has_gf:
force_reshape = xp.reshape(force, (-1,))
force_hat_reshape = xp.reshape(force_hat, (-1,))
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4 changes: 2 additions & 2 deletions deepmd/pd/loss/ener.py
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Expand Up @@ -211,8 +211,8 @@ def forward(self, input_dict, model, label, natoms, learning_rate, mae=False):
loss += atom_norm * (pref_e * l2_ener_loss)
else:
l_huber_loss = custom_huber_loss(
atom_norm * model_pred["energy"],
atom_norm * label["energy"],
atom_norm * energy_pred,
atom_norm * energy_label,
delta=self.huber_delta,
)
loss += pref_e * l_huber_loss
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4 changes: 2 additions & 2 deletions deepmd/pt/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -224,8 +224,8 @@ def forward(
loss += atom_norm * (pref_e * l2_ener_loss)
else:
l_huber_loss = custom_huber_loss(
atom_norm * model_pred["energy"],
atom_norm * label["energy"],
atom_norm * energy_pred,
atom_norm * energy_label,
delta=self.huber_delta,
)
loss += pref_e * l_huber_loss
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8 changes: 6 additions & 2 deletions source/tests/consistent/loss/test_ener.py
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Expand Up @@ -57,12 +57,13 @@


@parameterized(
(False, True), # use_huber
(False, True), # huber
(False, True), # enable_atom_ener_coeff
)
class TestEner(CommonTest, LossTest, unittest.TestCase):
@property
def data(self) -> dict:
(use_huber,) = self.param
(use_huber, enable_atom_ener_coeff) = self.param
return {
"start_pref_e": 0.02,
"limit_pref_e": 1.0,
Expand All @@ -75,6 +76,7 @@ def data(self) -> dict:
"start_pref_pf": 1.0 if not use_huber else 0.0,
"limit_pref_pf": 1.0 if not use_huber else 0.0,
"use_huber": use_huber,
"enable_atom_ener_coeff": enable_atom_ener_coeff,
}

skip_tf = CommonTest.skip_tf
Expand Down Expand Up @@ -124,11 +126,13 @@ def setUp(self) -> None:
self.natoms,
)
),
"atom_ener_coeff": rng.random((self.nframes, self.natoms)),
"atom_pref": np.ones((self.nframes, self.natoms, 3)),
"find_energy": 1.0,
"find_force": 1.0,
"find_virial": 1.0,
"find_atom_ener": 1.0,
"find_atom_ener_coeff": 1.0,
"find_atom_pref": 1.0,
}

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