pt: refact training code (#3359)

This PR
- add data_requirement for dataloader 
- reformat `make_stat_input` and related training code
- support single-task & multi-task training

---------

Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>
Signed-off-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>

Author: 3 people

deepmd/dpmodel/descriptor/hybrid.py

@@ -127,6 +127,14 @@ def mixed_types(self):
         """
         return any(descrpt.mixed_types() for descrpt in self.descrpt_list)
 
+    def share_params(self, base_class, shared_level, resume=False):
+        """
+        Share the parameters of self to the base_class with shared_level during multitask training.
+        If not start from checkpoint (resume is False),
+        some seperated parameters (e.g. mean and stddev) will be re-calculated across different classes.
+        """
+        raise NotImplementedError
+
     def compute_input_stats(self, merged: List[dict], path: Optional[DPPath] = None):
         """Update mean and stddev for descriptor elements."""
         for descrpt in self.descrpt_list:

deepmd/dpmodel/descriptor/make_base_descriptor.py

@@ -4,8 +4,10 @@
     abstractmethod,
 )
 from typing import (
+    Callable,
     List,
     Optional,
+    Union,
 )
 
 from deepmd.common import (
@@ -84,8 +86,19 @@ def mixed_types(self) -> bool:
             """
             pass
 
+        @abstractmethod
+        def share_params(self, base_class, shared_level, resume=False):
+            """
+            Share the parameters of self to the base_class with shared_level during multitask training.
+            If not start from checkpoint (resume is False),
+            some seperated parameters (e.g. mean and stddev) will be re-calculated across different classes.
+            """
+            pass
+
         def compute_input_stats(
-            self, merged: List[dict], path: Optional[DPPath] = None
+            self,
+            merged: Union[Callable[[], List[dict]], List[dict]],
+            path: Optional[DPPath] = None,
         ):
             """Update mean and stddev for descriptor elements."""
             raise NotImplementedError

deepmd/dpmodel/descriptor/se_e2_a.py

@@ -243,6 +243,14 @@ def mixed_types(self):
         """
         return False
 
+    def share_params(self, base_class, shared_level, resume=False):
+        """
+        Share the parameters of self to the base_class with shared_level during multitask training.
+        If not start from checkpoint (resume is False),
+        some seperated parameters (e.g. mean and stddev) will be re-calculated across different classes.
+        """
+        raise NotImplementedError
+
     def get_ntypes(self) -> int:
         """Returns the number of element types."""
         return self.ntypes

deepmd/dpmodel/descriptor/se_r.py

@@ -203,6 +203,14 @@ def mixed_types(self):
         """
         return False
 
+    def share_params(self, base_class, shared_level, resume=False):
+        """
+        Share the parameters of self to the base_class with shared_level during multitask training.
+        If not start from checkpoint (resume is False),
+        some seperated parameters (e.g. mean and stddev) will be re-calculated across different classes.
+        """
+        raise NotImplementedError
+
     def get_ntypes(self) -> int:
         """Returns the number of element types."""
         return self.ntypes

deepmd/dpmodel/model/dp_model.py

@@ -1,4 +1,5 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+
 from deepmd.dpmodel.atomic_model import (
     DPAtomicModel,
 )

deepmd/pt/entrypoints/main.py

@@ -53,9 +53,6 @@
 from deepmd.pt.utils.multi_task import (
     preprocess_shared_params,
 )
-from deepmd.pt.utils.stat import (
-    make_stat_input,
-)
 from deepmd.utils.argcheck import (
     normalize,
 )
@@ -104,36 +101,23 @@ def get_trainer(
     config["model"]["resuming"] = (finetune_model is not None) or (ckpt is not None)
 
     def prepare_trainer_input_single(
-        model_params_single, data_dict_single, loss_dict_single, suffix=""
+        model_params_single, data_dict_single, loss_dict_single, suffix="", rank=0
     ):
         training_dataset_params = data_dict_single["training_data"]
         type_split = False
         if model_params_single["descriptor"]["type"] in ["se_e2_a"]:
             type_split = True
-        validation_dataset_params = data_dict_single["validation_data"]
+        validation_dataset_params = data_dict_single.get("validation_data", None)
+        validation_systems = (
+            validation_dataset_params["systems"] if validation_dataset_params else None
+        )
         training_systems = training_dataset_params["systems"]
-        validation_systems = validation_dataset_params["systems"]
-
-        # noise params
-        noise_settings = None
-        if loss_dict_single.get("type", "ener") == "denoise":
-            noise_settings = {
-                "noise_type": loss_dict_single.pop("noise_type", "uniform"),
-                "noise": loss_dict_single.pop("noise", 1.0),
-                "noise_mode": loss_dict_single.pop("noise_mode", "fix_num"),
-                "mask_num": loss_dict_single.pop("mask_num", 8),
-                "mask_prob": loss_dict_single.pop("mask_prob", 0.15),
-                "same_mask": loss_dict_single.pop("same_mask", False),
-                "mask_coord": loss_dict_single.pop("mask_coord", False),
-                "mask_type": loss_dict_single.pop("mask_type", False),
-                "max_fail_num": loss_dict_single.pop("max_fail_num", 10),
-                "mask_type_idx": len(model_params_single["type_map"]) - 1,
-            }
-        # noise_settings = None
 
         # stat files
         stat_file_path_single = data_dict_single.get("stat_file", None)
-        if stat_file_path_single is not None:
+        if rank != 0:
+            stat_file_path_single = None
+        elif stat_file_path_single is not None:
             if Path(stat_file_path_single).is_dir():
                 raise ValueError(
                     f"stat_file should be a file, not a directory: {stat_file_path_single}"
@@ -144,71 +128,63 @@ def prepare_trainer_input_single(
             stat_file_path_single = DPPath(stat_file_path_single, "a")
 
         # validation and training data
-        validation_data_single = DpLoaderSet(
-            validation_systems,
-            validation_dataset_params["batch_size"],
-            model_params_single,
+        validation_data_single = (
+            DpLoaderSet(
+                validation_systems,
+                validation_dataset_params["batch_size"],
+                model_params_single,
+            )
+            if validation_systems
+            else None
         )
         if ckpt or finetune_model:
             train_data_single = DpLoaderSet(
                 training_systems,
                 training_dataset_params["batch_size"],
                 model_params_single,
             )
-            sampled_single = None
         else:
             train_data_single = DpLoaderSet(
                 training_systems,
                 training_dataset_params["batch_size"],
                 model_params_single,
             )
-            data_stat_nbatch = model_params_single.get("data_stat_nbatch", 10)
-            sampled_single = make_stat_input(
-                train_data_single.systems,
-                train_data_single.dataloaders,
-                data_stat_nbatch,
-            )
-            if noise_settings is not None:
-                train_data_single = DpLoaderSet(
-                    training_systems,
-                    training_dataset_params["batch_size"],
-                    model_params_single,
-                )
         return (
             train_data_single,
             validation_data_single,
-            sampled_single,
             stat_file_path_single,
         )
 
+    rank = dist.get_rank() if dist.is_initialized() else 0
     if not multi_task:
         (
             train_data,
             validation_data,
-            sampled,
             stat_file_path,
         ) = prepare_trainer_input_single(
-            config["model"], config["training"], config["loss"]
+            config["model"],
+            config["training"],
+            config["loss"],
+            rank=rank,
         )
     else:
-        train_data, validation_data, sampled, stat_file_path = {}, {}, {}, {}
+        train_data, validation_data, stat_file_path = {}, {}, {}
         for model_key in config["model"]["model_dict"]:
             (
                 train_data[model_key],
                 validation_data[model_key],
-                sampled[model_key],
                 stat_file_path[model_key],
             ) = prepare_trainer_input_single(
                 config["model"]["model_dict"][model_key],
                 config["training"]["data_dict"][model_key],
                 config["loss_dict"][model_key],
                 suffix=f"_{model_key}",
+                rank=rank,
             )
 
     trainer = training.Trainer(
         config,
         train_data,
-        sampled=sampled,
         stat_file_path=stat_file_path,
         validation_data=validation_data,
         init_model=init_model,

deepmd/pt/loss/ener.py

@@ -1,4 +1,8 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    List,
+)
+
 import torch
 import torch.nn.functional as F
 
@@ -11,6 +15,9 @@
 from deepmd.pt.utils.env import (
     GLOBAL_PT_FLOAT_PRECISION,
 )
+from deepmd.utils.data import (
+    DataRequirementItem,
+)
 
 
 class EnergyStdLoss(TaskLoss):
@@ -23,16 +30,57 @@ def __init__(
         limit_pref_f=0.0,
         start_pref_v=0.0,
         limit_pref_v=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,
         use_l1_all: bool = False,
         inference=False,
         **kwargs,
     ):
-        """Construct a layer to compute loss on energy, force and virial."""
+        r"""Construct a layer to compute loss on energy, force and virial.
+
+        Parameters
+        ----------
+        starter_learning_rate : float
+            The learning rate at the start of the training.
+        start_pref_e : float
+            The prefactor of energy loss at the start of the training.
+        limit_pref_e : float
+            The prefactor of energy loss at the end of the training.
+        start_pref_f : float
+            The prefactor of force loss at the start of the training.
+        limit_pref_f : float
+            The prefactor of force loss at the end of the training.
+        start_pref_v : float
+            The prefactor of virial loss at the start of the training.
+        limit_pref_v : float
+            The prefactor of virial loss at the end of the training.
+        start_pref_ae : float
+            The prefactor of atomic energy loss at the start of the training.
+        limit_pref_ae : float
+            The prefactor of atomic energy loss at the end of the training.
+        start_pref_pf : float
+            The prefactor of atomic prefactor force loss at the start of the training.
+        limit_pref_pf : float
+            The prefactor of atomic prefactor force loss at the end of the training.
+        use_l1_all : bool
+            Whether to use L1 loss, if False (default), it will use L2 loss.
+        inference : bool
+            If true, it will output all losses found in output, ignoring the pre-factors.
+        **kwargs
+            Other keyword arguments.
+        """
         super().__init__()
         self.starter_learning_rate = starter_learning_rate
         self.has_e = (start_pref_e != 0.0 and limit_pref_e != 0.0) or inference
         self.has_f = (start_pref_f != 0.0 and limit_pref_f != 0.0) or inference
         self.has_v = (start_pref_v != 0.0 and limit_pref_v != 0.0) or inference
+
+        # TODO need support for atomic energy and atomic pref
+        self.has_ae = (start_pref_ae != 0.0 and limit_pref_ae != 0.0) or inference
+        self.has_pf = (start_pref_pf != 0.0 and limit_pref_pf != 0.0) or inference
+
         self.start_pref_e = start_pref_e
         self.limit_pref_e = limit_pref_e
         self.start_pref_f = start_pref_f
@@ -153,3 +201,60 @@ def forward(self, model_pred, label, natoms, learning_rate, mae=False):
         if not self.inference:
             more_loss["rmse"] = torch.sqrt(loss.detach())
         return 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,
+                )
+            )
+        return label_requirement

deepmd/pt/loss/loss.py

@@ -1,12 +1,30 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+from abc import (
+    ABC,
+    abstractmethod,
+)
+from typing import (
+    List,
+)
+
 import torch
 
+from deepmd.utils.data import (
+    DataRequirementItem,
+)
+
 
-class TaskLoss(torch.nn.Module):
+class TaskLoss(torch.nn.Module, ABC):
     def __init__(self, **kwargs):
         """Construct loss."""
         super().__init__()
 
     def forward(self, model_pred, label, natoms, learning_rate):
         """Return loss ."""
         raise NotImplementedError
+
+    @property
+    @abstractmethod
+    def label_requirement(self) -> List[DataRequirementItem]:
+        """Return data label requirements needed for this loss calculation."""
+        pass