feat: dpmodel energy loss & consistent tests

Fix #4105. Fix #4429.

Signed-off-by: Jinzhe Zeng <[email protected]>

deepmd/dpmodel/loss/__init__.py

@@ -0,0 +1 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later

deepmd/dpmodel/loss/ener.py

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+# SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    Optional,
+)
+
+import array_api_compat
+import numpy as np
+
+from deepmd.dpmodel.loss.loss import (
+    Loss,
+)
+from deepmd.utils.data import (
+    DataRequirementItem,
+)
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
+
+
+class EnergyLoss(Loss):
+    def __init__(
+        self,
+        starter_learning_rate: float,
+        start_pref_e: float = 0.02,
+        limit_pref_e: float = 1.00,
+        start_pref_f: float = 1000,
+        limit_pref_f: float = 1.00,
+        start_pref_v: float = 0.0,
+        limit_pref_v: float = 0.0,
+        start_pref_ae: float = 0.0,
+        limit_pref_ae: float = 0.0,
+        start_pref_pf: float = 0.0,
+        limit_pref_pf: float = 0.0,
+        relative_f: Optional[float] = None,
+        enable_atom_ener_coeff: bool = False,
+        start_pref_gf: float = 0.0,
+        limit_pref_gf: float = 0.0,
+        numb_generalized_coord: int = 0,
+        **kwargs,
+    ) -> None:
+        self.starter_learning_rate = starter_learning_rate
+        self.start_pref_e = start_pref_e
+        self.limit_pref_e = limit_pref_e
+        self.start_pref_f = start_pref_f
+        self.limit_pref_f = limit_pref_f
+        self.start_pref_v = start_pref_v
+        self.limit_pref_v = limit_pref_v
+        self.start_pref_ae = start_pref_ae
+        self.limit_pref_ae = limit_pref_ae
+        self.start_pref_pf = start_pref_pf
+        self.limit_pref_pf = limit_pref_pf
+        self.relative_f = relative_f
+        self.enable_atom_ener_coeff = enable_atom_ener_coeff
+        self.start_pref_gf = start_pref_gf
+        self.limit_pref_gf = limit_pref_gf
+        self.numb_generalized_coord = numb_generalized_coord
+        self.has_e = self.start_pref_e != 0.0 or self.limit_pref_e != 0.0
+        self.has_f = self.start_pref_f != 0.0 or self.limit_pref_f != 0.0
+        self.has_v = self.start_pref_v != 0.0 or self.limit_pref_v != 0.0
+        self.has_ae = self.start_pref_ae != 0.0 or self.limit_pref_ae != 0.0
+        self.has_pf = self.start_pref_pf != 0.0 or self.limit_pref_pf != 0.0
+        self.has_gf = self.start_pref_gf != 0.0 or self.limit_pref_gf != 0.0
+        if self.has_gf and self.numb_generalized_coord < 1:
+            raise RuntimeError(
+                "When generalized force loss is used, the dimension of generalized coordinates should be larger than 0"
+            )
+
+    def call(
+        self,
+        learning_rate: float,
+        natoms: int,
+        model_dict: dict[str, np.ndarray],
+        label_dict: dict[str, np.ndarray],
+    ) -> dict[str, np.ndarray]:
+        """Calculate loss from model results and labeled results."""
+        energy = model_dict["energy"]
+        force = model_dict["force"]
+        virial = model_dict["virial"]
+        atom_ener = model_dict["atom_ener"]
+        energy_hat = label_dict["energy"]
+        force_hat = label_dict["force"]
+        virial_hat = label_dict["virial"]
+        atom_ener_hat = label_dict["atom_ener"]
+        atom_pref = label_dict["atom_pref"]
+        find_energy = label_dict["find_energy"]
+        find_force = label_dict["find_force"]
+        find_virial = label_dict["find_virial"]
+        find_atom_ener = label_dict["find_atom_ener"]
+        find_atom_pref = label_dict["find_atom_pref"]
+        xp = array_api_compat.array_namespace(
+            energy,
+            force,
+            virial,
+            atom_ener,
+            energy_hat,
+            force_hat,
+            virial_hat,
+            atom_ener_hat,
+            atom_pref,
+        )
+        if self.has_gf:
+            drdq = label_dict["drdq"]
+            find_drdq = label_dict["find_drdq"]
+
+        if self.enable_atom_ener_coeff:
+            # when ener_coeff (\nu) is defined, the energy is defined as
+            # E = \sum_i \nu_i E_i
+            # instead of the sum of atomic energies.
+            #
+            # A case is that we want to train reaction energy
+            # A + B -> C + D
+            # 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)
+        if self.has_e:
+            l2_ener_loss = xp.mean(xp.square(energy - energy_hat))
+
+        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])
+            diff_f = force_hat_reshape - force_reshape
+
+        if self.relative_f is not None:
+            force_hat_3 = xp.reshape(force_hat, [-1, 3])
+            norm_f = xp.reshape(xp.norm(force_hat_3, axis=1), [-1, 1]) + self.relative_f
+            diff_f_3 = xp.reshape(diff_f, [-1, 3])
+            diff_f_3 = diff_f_3 / norm_f
+            diff_f = xp.reshape(diff_f_3, [-1])
+
+        if self.has_f:
+            l2_force_loss = xp.mean(xp.square(diff_f))
+
+        if self.has_pf:
+            atom_pref_reshape = xp.reshape(atom_pref, [-1])
+            l2_pref_force_loss = xp.mean(
+                xp.multiply(xp.square(diff_f), atom_pref_reshape),
+            )
+
+        if self.has_gf:
+            drdq = label_dict["drdq"]
+            force_reshape_nframes = xp.reshape(force, [-1, natoms[0] * 3])
+            force_hat_reshape_nframes = xp.reshape(force_hat, [-1, natoms[0] * 3])
+            drdq_reshape = xp.reshape(
+                drdq, [-1, natoms[0] * 3, self.numb_generalized_coord]
+            )
+            gen_force_hat = xp.einsum(
+                "bij,bi->bj", drdq_reshape, force_hat_reshape_nframes
+            )
+            gen_force = xp.einsum("bij,bi->bj", drdq_reshape, force_reshape_nframes)
+            diff_gen_force = gen_force_hat - gen_force
+            l2_gen_force_loss = xp.mean(xp.square(diff_gen_force))
+
+        if self.has_v:
+            virial_reshape = xp.reshape(virial, [-1])
+            virial_hat_reshape = xp.reshape(virial_hat, [-1])
+            l2_virial_loss = xp.mean(
+                xp.square(virial_hat_reshape - virial_reshape),
+            )
+
+        if self.has_ae:
+            atom_ener_reshape = xp.reshape(atom_ener, [-1])
+            atom_ener_hat_reshape = xp.reshape(atom_ener_hat, [-1])
+            l2_atom_ener_loss = xp.mean(
+                xp.square(atom_ener_hat_reshape - atom_ener_reshape),
+            )
+
+        atom_norm = 1.0 / natoms
+        atom_norm_ener = 1.0 / natoms
+        lr_ratio = learning_rate / self.starter_learning_rate
+        pref_e = find_energy * (
+            self.limit_pref_e + (self.start_pref_e - self.limit_pref_e) * lr_ratio
+        )
+        pref_f = find_force * (
+            self.limit_pref_f + (self.start_pref_f - self.limit_pref_f) * lr_ratio
+        )
+        pref_v = find_virial * (
+            self.limit_pref_v + (self.start_pref_v - self.limit_pref_v) * lr_ratio
+        )
+        pref_ae = find_atom_ener * (
+            self.limit_pref_ae + (self.start_pref_ae - self.limit_pref_ae) * lr_ratio
+        )
+        pref_pf = find_atom_pref * (
+            self.limit_pref_pf + (self.start_pref_pf - self.limit_pref_pf) * lr_ratio
+        )
+        if self.has_gf:
+            pref_gf = find_drdq * (
+                self.limit_pref_gf
+                + (self.start_pref_gf - self.limit_pref_gf) * lr_ratio
+            )
+
+        l2_loss = 0
+        more_loss = {}
+        if self.has_e:
+            l2_loss += atom_norm_ener * (pref_e * l2_ener_loss)
+            more_loss["l2_ener_loss"] = self.display_if_exist(l2_ener_loss, find_energy)
+        if self.has_f:
+            l2_loss += pref_f * l2_force_loss
+            more_loss["l2_force_loss"] = self.display_if_exist(
+                l2_force_loss, find_force
+            )
+        if self.has_v:
+            l2_loss += atom_norm * (pref_v * l2_virial_loss)
+            more_loss["l2_virial_loss"] = self.display_if_exist(
+                l2_virial_loss, find_virial
+            )
+        if self.has_ae:
+            l2_loss += pref_ae * l2_atom_ener_loss
+            more_loss["l2_atom_ener_loss"] = self.display_if_exist(
+                l2_atom_ener_loss, find_atom_ener
+            )
+        if self.has_pf:
+            l2_loss += pref_pf * l2_pref_force_loss
+            more_loss["l2_pref_force_loss"] = self.display_if_exist(
+                l2_pref_force_loss, find_atom_pref
+            )
+        if self.has_gf:
+            l2_loss += pref_gf * l2_gen_force_loss
+            more_loss["l2_gen_force_loss"] = self.display_if_exist(
+                l2_gen_force_loss, find_drdq
+            )
+
+        self.l2_l = l2_loss
+        self.l2_more = more_loss
+        return l2_loss, more_loss
+
+    @property
+    def label_requirement(self) -> list[DataRequirementItem]:
+        """Return data label requirements needed for this loss calculation."""
+        label_requirement = []
+        if self.has_e:
+            label_requirement.append(
+                DataRequirementItem(
+                    "energy",
+                    ndof=1,
+                    atomic=False,
+                    must=False,
+                    high_prec=True,
+                )
+            )
+        if self.has_f:
+            label_requirement.append(
+                DataRequirementItem(
+                    "force",
+                    ndof=3,
+                    atomic=True,
+                    must=False,
+                    high_prec=False,
+                )
+            )
+        if self.has_v:
+            label_requirement.append(
+                DataRequirementItem(
+                    "virial",
+                    ndof=9,
+                    atomic=False,
+                    must=False,
+                    high_prec=False,
+                )
+            )
+        if self.has_ae:
+            label_requirement.append(
+                DataRequirementItem(
+                    "atom_ener",
+                    ndof=1,
+                    atomic=True,
+                    must=False,
+                    high_prec=False,
+                )
+            )
+        if self.has_pf:
+            label_requirement.append(
+                DataRequirementItem(
+                    "atom_pref",
+                    ndof=1,
+                    atomic=True,
+                    must=False,
+                    high_prec=False,
+                    repeat=3,
+                )
+            )
+        if self.has_gf > 0:
+            label_requirement.append(
+                DataRequirementItem(
+                    "drdq",
+                    ndof=self.numb_generalized_coord * 3,
+                    atomic=True,
+                    must=False,
+                    high_prec=False,
+                )
+            )
+        if self.enable_atom_ener_coeff:
+            label_requirement.append(
+                DataRequirementItem(
+                    "atom_ener_coeff",
+                    ndof=1,
+                    atomic=True,
+                    must=False,
+                    high_prec=False,
+                    default=1.0,
+                )
+            )
+        return label_requirement
+
+    def serialize(self) -> dict:
+        """Serialize the loss module.
+
+        Returns
+        -------
+        dict
+            The serialized loss module
+        """
+        return {
+            "@class": "EnergyLoss",
+            "@version": 1,
+            "starter_learning_rate": self.starter_learning_rate,
+            "start_pref_e": self.start_pref_e,
+            "limit_pref_e": self.limit_pref_e,
+            "start_pref_f": self.start_pref_f,
+            "limit_pref_f": self.limit_pref_f,
+            "start_pref_v": self.start_pref_v,
+            "limit_pref_v": self.limit_pref_v,
+            "start_pref_ae": self.start_pref_ae,
+            "limit_pref_ae": self.limit_pref_ae,
+            "start_pref_pf": self.start_pref_pf,
+            "limit_pref_pf": self.limit_pref_pf,
+            "relative_f": self.relative_f,
+            "enable_atom_ener_coeff": self.enable_atom_ener_coeff,
+            "start_pref_gf": self.start_pref_gf,
+            "limit_pref_gf": self.limit_pref_gf,
+            "numb_generalized_coord": self.numb_generalized_coord,
+        }
+
+    @classmethod
+    def deserialize(cls, data: dict) -> "Loss":
+        """Deserialize the loss module.
+
+        Parameters
+        ----------
+        data : dict
+            The serialized loss module
+
+        Returns
+        -------
+        Loss
+            The deserialized loss module
+        """
+        data = data.copy()
+        check_version_compatibility(data.pop("@version"), 1, 1)
+        data.pop("@class")
+        return cls(**data)