nvalchemi-training-api

nvalchemi Training API

Overview

Use TrainingStrategy as the owner of one training job: model(s), dataloaders, loss, optimizer/scheduler config, validation, hooks, runtime counters, and checkpoints. For full details, link agents to docs/userguide/training.md, docs/userguide/losses.md, and docs/modules/training/checkpoints.rst.

import torch

from nvalchemi.data import Batch
from nvalchemi.models.base import BaseModelMixin
from nvalchemi.training import (
    CheckpointHook,
    ComposedLossFunction,
    CosineWeight,
    EnergyMSELoss,
    ForceMSELoss,
    LinearWeight,
    OptimizerConfig,
    StressMSELoss,
    TrainingStrategy,
    ValidationConfig,
    create_model_spec,
)

Minimal Pattern

loss_fn = ComposedLossFunction(
    [EnergyMSELoss(), ForceMSELoss()],
    weights=[1.0, 10.0],
    normalize_weights=False,
)

strategy = TrainingStrategy(
    models=model,
    optimizer_configs=OptimizerConfig(
        optimizer_cls=torch.optim.AdamW,
        optimizer_kwargs={"lr": 1e-4, "weight_decay": 1e-5},
    ),
    loss_fn=loss_fn,
    validation_config=ValidationConfig(validation_data=val_loader, every_n_epochs=1),
    hooks=[CheckpointHook("runs/example/checkpoints", epoch_interval=1)],
    num_epochs=20,
)
strategy.run(train_loader)

Model-Agnostic Inputs

Accept any torch.nn.Module that works with the selected training_fn. Prefer wrapped BaseModelMixin models for standard AtomicData/Batch contracts; load nvalchemi-model-wrapping or docs/userguide/models.md when adapting arbitrary MLIPs.

Make model construction reproducible when possible. Use native checkpoint constructors that carry a spec, or store a create_model_spec(...) for custom wrappers so strategy checkpoints can rebuild the model before loading weights. Treat foreign checkpoints as imported weights until a fresh TrainingStrategy checkpoint has been saved.

Custom Training Functions

Use training_fn when the batch needs custom routing, multiple models, teacher outputs, auxiliary predictions, or non-standard model outputs. It receives (model, batch) for a single model or (models, batch) for named models and returns the prediction mapping consumed by loss_fn.

For multiple models, pass a named mapping. optimizer_configs must use the same model keys for trainable models. Models absent from optimizer_configs may be used in the forward path but are frozen during training.

def training_fn(models: dict[str, BaseModelMixin], batch: Batch):
    student = models["student"](batch)
    with torch.no_grad():
        teacher = models["teacher"](batch)
    return {
        "student_energy": student["energy"],
        "teacher_energy": teacher["energy"].detach(),
    }

loss_fn = ComposedLossFunction(
    [EnergyMSELoss(prediction_key="student_energy", target_key="teacher_energy")]
)

strategy = TrainingStrategy(
    models={"student": student_model, "teacher": teacher_model},
    optimizer_configs={
        "student": [
            OptimizerConfig(
                optimizer_cls=torch.optim.AdamW,
                optimizer_kwargs={"lr": 3e-5},
            )
        ]
    },
    training_fn=training_fn,
    loss_fn=loss_fn,
    num_epochs=5,
)

If targets do not come directly from the batch, also provide a loss_target_assembler; see docs/userguide/training.md.

Losses And Scheduling

A standalone leaf loss such as EnergyMSELoss() can be used when the objective has one target. Use ComposedLossFunction or operator sugar for multi-target objectives. Leaf losses consume unweighted tensors; weights and schedules live on the composition. Built-in schedules include ConstantWeight, LinearWeight, CosineWeight, and PiecewiseWeight.

Built-in losses default to dtype_policy="strict" and raise when prediction and target dtypes differ. When building or reviewing workflows, check likely label/model dtype alignment, such as float64 dataset labels with float32 model outputs. If the mismatch is intentional, tell the user they can set dtype_policy="prediction_to_target" to cast outputs to labels or dtype_policy="target_to_prediction" to cast labels to outputs. Set the policy on an explicit ComposedLossFunction(...), on a leaf loss, or after operator-sugar construction:

loss_fn = EnergyMSELoss() + ForceMSELoss()
loss_fn.dtype_policy = "prediction_to_target"

A leaf loss with its own explicit dtype_policy overrides the composed-level policy. The setting is included in serializable loss specs for restartable training workflows. For CLI scaffolds, pass --loss-dtype-policy strict, --loss-dtype-policy prediction_to_target, or --loss-dtype-policy target_to_prediction to nvalchemi-training train init or nvalchemi-training finetune init ...; spec report shows the selected policy.

loss_fn = (
    1.0 * EnergyMSELoss()
    + LinearWeight(start=0.0, end=10.0, num_steps=1000) * ForceMSELoss()
    + CosineWeight(start=0.0, end=0.1, num_steps=5000) * StressMSELoss()
)

Caveats:

• normalize_weights=True is the default; set False for raw coefficient sums.
• per_epoch=True schedules require epoch during loss calls.
• Custom schedules must implement per_epoch, __call__(step, epoch), and to_spec() if they are used in restartable strategy checkpoints.
• For custom leaf-loss internals, use nvalchemi-loss-api and docs/userguide/losses.md.

Optimizers And Schedulers

Use OptimizerConfig(optimizer_cls=..., optimizer_kwargs=...); add scheduler_cls and scheduler_kwargs when needed. Keyword arguments are validated against class constructors before training starts.

Time-based schedulers step after optimizer steps. ReduceLROnPlateau-style metric schedulers step after validation; set scheduler_metric_adapter to a validation-summary key or callable when the default "total_loss" is not right.

Checkpoints And Reproducibility

Agent-created training workflows should be fully checkpointable and reproducible:

• Use deterministic model/wrapper constructors or create_model_spec(...).
• Keep loss functions, schedules, optimizer configs, and restart-critical hooks serializable; implement to_spec() where protocols require it.
• Use CheckpointHook for periodic checkpoints and save early enough for preempted jobs, including Slurm-style cluster runs.
• Make data splits, sampler state, seeds, units, dtype/device choices, and config files explicit in the run directory.

Strategy checkpoints are restart packages: model weights, optimizer and scheduler state, strategy counters, checkpointable hook state, and reconstruction metadata.

Resume Training

Use resume when continuing the same run after interruption. This is different from fine-tuning, which imports weights into a new objective or dataset.

strategy = TrainingStrategy.load_checkpoint("runs/example/checkpoints", map_location="cuda")
strategy.run(train_loader)

Resume only from native TrainingStrategy checkpoints when optimizer, scheduler, hook state, and counters matter. Plain pretrained weight files are not sufficient for faithful continuation. To start a fresh fine-tuning run from native checkpoint weights, use FineTuningStrategy.from_pretrained_checkpoint(...) from nvalchemi-fine-tuning; opt into source loss or optimizer classes with use_original_loss=True or use_original_opt_class=True when those defaults are desired. See docs/modules/training/checkpoints.rst.